ZINC ID

RADAR

PROPERTIES

97012187

NC(=[NH2+])NC[C@H](c1ccccc1)Cc1ccccc1

Physiochemical Properties

Formula: C16H20N3
Mol.Weight: 254.35
Heavy atoms: 19
Aromatic heavy atoms:12
Fraction Csp3: 0.19
Rotatable bonds: 6
H-bond acceptors: 0
H-bond donors: 3
MR: 80.08
TPSA: 63.64

Lipophilicity

ILOGP: 1.66
XLOGP3: 2.76
WLOGP: 0.68

MLOGP:3.18
Silicos ITLogP: 2.80
Consensus LogP:2.21

Water solubility

ESOL
LogS: -3.23
Solubility(mg/ml): 0.151000
Solubility(mol/l): 0.000593
Class: Soluble

Ali
LogS: -3.75
Solubility(mg/ml): 0.045100
Solubility(mol/l): 0.000177
Class: Soluble

SilicosIT
LogS: -5.56
Solubility(mg/ml): 0.000696
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.89

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 2
Leadlikeness: 0
Synthetic Accessibility: 2.47

96857610

OCCN(c1[nH+]cc(c2c1c(C)ccc2)NC1CC1)C

Physiochemical Properties

Formula: C16H22N3O
Mol.Weight: 272.37
Heavy atoms: 20
Aromatic heavy atoms:10
Fraction Csp3: 0.44
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 3
MR: 84.59
TPSA: 49.64

Lipophilicity

ILOGP: 2.67
XLOGP3: 2.78
WLOGP: 1.71

MLOGP:2.05
Silicos ITLogP: 2.45
Consensus LogP:2.33

Water solubility

ESOL
LogS: -3.32
Solubility(mg/ml): 0.130000
Solubility(mol/l): 0.000479
Class: Soluble

Ali
LogS: -3.48
Solubility(mg/ml): 0.090500
Solubility(mol/l): 0.000332
Class: Soluble

SilicosIT
LogS: -4.70
Solubility(mg/ml): 0.005470
Solubility(mol/l): 0.000020
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.99

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.45

28050183

CCN(S(=O)(=O)[NH+]1CCC[C@H]1C(=O)NCc1ccco1)CC

Physiochemical Properties

Formula: C14H24N3O4S
Mol.Weight: 330.42
Heavy atoms: 22
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 8
H-bond acceptors: 5
H-bond donors: 2
MR: 87.46
TPSA: 92.44

Lipophilicity

ILOGP: 2.59
XLOGP3: 0.62
WLOGP: 0.08

MLOGP:-3.36
Silicos ITLogP: -0.07
Consensus LogP:-0.03

Water solubility

ESOL
LogS: -1.92
Solubility(mg/ml): 3.980000
Solubility(mol/l): 0.012000
Class: Very soluble

Ali
LogS: -2.14
Solubility(mg/ml): 2.420000
Solubility(mol/l): 0.007310
Class: Soluble

SilicosIT
LogS: -3.05
Solubility(mg/ml): 0.294000
Solubility(mol/l): 0.000889
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.88

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.54

20255888

Brc1ccccc1NS(=O)(=O)N1CCCC1

Physiochemical Properties

Formula: C10H13BrN2O2S
Mol.Weight: 305.19
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 71.53
TPSA: 57.79

Lipophilicity

ILOGP: 2.06
XLOGP3: 1.98
WLOGP: 2.71

MLOGP:2.26
Silicos ITLogP: 0.97
Consensus LogP:2.00

Water solubility

ESOL
LogS: -3.06
Solubility(mg/ml): 0.266000
Solubility(mol/l): 0.000873
Class: Soluble

Ali
LogS: -2.82
Solubility(mg/ml): 0.463000
Solubility(mol/l): 0.001520
Class: Soluble

SilicosIT
LogS: -3.66
Solubility(mg/ml): 0.067100
Solubility(mol/l): 0.000220
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.76

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.52

38767647

O=C(c1ccc2=[NH+]C(=O)C(=O)[NH+]=c2c1)NCCCn1c[nH+]cc1

Physiochemical Properties

Formula: C15H16N5O3
Mol.Weight: 314.32
Heavy atoms: 23
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 4
MR: 87.42
TPSA: 110.25

Lipophilicity

ILOGP: 0.98
XLOGP3: -0.68
WLOGP: -6.17

MLOGP:-1.14
Silicos ITLogP: 2.27
Consensus LogP:-0.95

Water solubility

ESOL
LogS: -1.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.048100
Class: Very soluble

Ali
LogS: -1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.069100
Class: Very soluble

SilicosIT
LogS: -4.55
Solubility(mg/ml): 0.008840
Solubility(mol/l): 0.000028
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.70

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 0
Synthetic Accessibility: 2.99

96976141

Cn1c(C)c[nH+]c1[C@H]1[C@@H]([NH3+])CCCN1Cc1ccccc1

Physiochemical Properties

Formula: C17H26N4
Mol.Weight: 286.42
Heavy atoms: 21
Aromatic heavy atoms:11
Fraction Csp3: 0.47
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 91.50
TPSA: 49.95

Lipophilicity

ILOGP: 2.77
XLOGP3: 1.43
WLOGP: 0.24

MLOGP:-2.20
Silicos ITLogP: 1.81
Consensus LogP:0.81

Water solubility

ESOL
LogS: -2.71
Solubility(mg/ml): 0.563000
Solubility(mol/l): 0.001970
Class: Soluble

Ali
LogS: -2.08
Solubility(mg/ml): 2.360000
Solubility(mol/l): 0.008240
Class: Soluble

SilicosIT
LogS: -4.01
Solubility(mg/ml): 0.028200
Solubility(mol/l): 0.000099
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.03

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.45

28325109

O=C([C@@H]1CCC[NH+]1S(=O)(=O)N1CCCCC1)NC1CC1

Physiochemical Properties

Formula: C13H24N3O3S
Mol.Weight: 302.41
Heavy atoms: 20
Aromatic heavy atoms:0
Fraction Csp3: 0.92
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 84.81
TPSA: 79.30

Lipophilicity

ILOGP: 2.50
XLOGP3: 0.69
WLOGP: -0.70

MLOGP:-2.61
Silicos ITLogP: -0.26
Consensus LogP:-0.08

Water solubility

ESOL
LogS: -1.82
Solubility(mg/ml): 4.580000
Solubility(mol/l): 0.015100
Class: Very soluble

Ali
LogS: -1.93
Solubility(mg/ml): 3.530000
Solubility(mol/l): 0.011700
Class: Very soluble

SilicosIT
LogS: -1.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.046500
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.65

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.48

28324858

O=C([C@H]1CCC[NH+]1S(=O)(=O)N(C)C)NC1CC1

Physiochemical Properties

Formula: C10H20N3O3S
Mol.Weight: 262.35
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.90
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 68.59
TPSA: 79.30

Lipophilicity

ILOGP: 1.87
XLOGP3: -0.15
WLOGP: -1.24

MLOGP:-3.45
Silicos ITLogP: -1.24
Consensus LogP:-0.84

Water solubility

ESOL
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.090800
Class: Very soluble

Ali
LogS: -1.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.086900
Class: Very soluble

SilicosIT
LogS: -0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.185000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.01

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.24

28325963

CCN(S(=O)(=O)[NH+]1CCC[C@H]1C(=O)NC1CC1)CC

Physiochemical Properties

Formula: C12H24N3O3S
Mol.Weight: 290.40
Heavy atoms: 19
Aromatic heavy atoms:0
Fraction Csp3: 0.92
Rotatable bonds: 7
H-bond acceptors: 4
H-bond donors: 2
MR: 78.21
TPSA: 79.30

Lipophilicity

ILOGP: 1.89
XLOGP3: 0.58
WLOGP: -0.46

MLOGP:-2.88
Silicos ITLogP: -0.50
Consensus LogP:-0.27

Water solubility

ESOL
LogS: -1.54
Solubility(mg/ml): 8.300000
Solubility(mol/l): 0.028600
Class: Very soluble

Ali
LogS: -1.82
Solubility(mg/ml): 4.410000
Solubility(mol/l): 0.015200
Class: Very soluble

SilicosIT
LogS: -1.53
Solubility(mg/ml): 8.470000
Solubility(mol/l): 0.029200
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.66

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.44

40014267

C[NH+]([C@@H](c1ccco1)CNC(=O)c1ccc2=[NH+]C(=O)C(=O)[NH+]=c2c1)C

Physiochemical Properties

Formula: C17H19N4O4
Mol.Weight: 343.36
Heavy atoms: 25
Aromatic heavy atoms:11
Fraction Csp3: 0.24
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 4
MR: 95.67
TPSA: 108.76

Lipophilicity

ILOGP: 1.84
XLOGP3: -0.09
WLOGP: -6.72

MLOGP:-4.73
Silicos ITLogP: 2.72
Consensus LogP:-1.40

Water solubility

ESOL
LogS: -1.84
Solubility(mg/ml): 4.940000
Solubility(mol/l): 0.014400
Class: Very soluble

Ali
LogS: -1.74
Solubility(mg/ml): 6.220000
Solubility(mol/l): 0.018100
Class: Very soluble

SilicosIT
LogS: -5.08
Solubility(mg/ml): 0.002820
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.46

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 0
Synthetic Accessibility: 3.84

40014265

C[NH+]([C@H](c1ccco1)CNC(=O)c1ccc2=[NH+]C(=O)C(=O)[NH+]=c2c1)C

Physiochemical Properties

Formula: C17H19N4O4
Mol.Weight: 343.36
Heavy atoms: 25
Aromatic heavy atoms:11
Fraction Csp3: 0.24
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 4
MR: 95.67
TPSA: 108.76

Lipophilicity

ILOGP: 2.09
XLOGP3: -0.09
WLOGP: -6.72

MLOGP:-4.73
Silicos ITLogP: 2.72
Consensus LogP:-1.35

Water solubility

ESOL
LogS: -1.84
Solubility(mg/ml): 4.940000
Solubility(mol/l): 0.014400
Class: Very soluble

Ali
LogS: -1.74
Solubility(mg/ml): 6.220000
Solubility(mol/l): 0.018100
Class: Very soluble

SilicosIT
LogS: -5.08
Solubility(mg/ml): 0.002820
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.46

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 0
Synthetic Accessibility: 3.84

28325113

O=C([C@H]1CCC[NH+]1S(=O)(=O)N1CCCCC1)NC1CC1

Physiochemical Properties

Formula: C13H24N3O3S
Mol.Weight: 302.41
Heavy atoms: 20
Aromatic heavy atoms:0
Fraction Csp3: 0.92
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 84.81
TPSA: 79.30

Lipophilicity

ILOGP: 2.29
XLOGP3: 0.69
WLOGP: -0.70

MLOGP:-2.61
Silicos ITLogP: -0.26
Consensus LogP:-0.12

Water solubility

ESOL
LogS: -1.82
Solubility(mg/ml): 4.580000
Solubility(mol/l): 0.015100
Class: Very soluble

Ali
LogS: -1.93
Solubility(mg/ml): 3.530000
Solubility(mol/l): 0.011700
Class: Very soluble

SilicosIT
LogS: -1.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.046500
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.65

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.48

64002748

C[NH+](CC(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1)Cc1ccco1

Physiochemical Properties

Formula: C15H16N3O3
Mol.Weight: 286.31
Heavy atoms: 21
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 83.44
TPSA: 79.66

Lipophilicity

ILOGP: 2.06
XLOGP3: 0.43
WLOGP: -5.20

MLOGP:-3.43
Silicos ITLogP: 3.35
Consensus LogP:-0.56

Water solubility

ESOL
LogS: -1.94
Solubility(mg/ml): 3.260000
Solubility(mol/l): 0.011400
Class: Very soluble

Ali
LogS: -1.67
Solubility(mg/ml): 6.120000
Solubility(mol/l): 0.021400
Class: Very soluble

SilicosIT
LogS: -4.86
Solubility(mg/ml): 0.003920
Solubility(mol/l): 0.000014
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.74

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.11

51461652

CCS(=O)(=O)NCCCNC(=O)c1cc2ccccc2oc1=O

Physiochemical Properties

Formula: C15H18N2O5S
Mol.Weight: 338.38
Heavy atoms: 23
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 8
H-bond acceptors: 6
H-bond donors: 2
MR: 86.47
TPSA: 113.86

Lipophilicity

ILOGP: 1.38
XLOGP3: 1.77
WLOGP: 1.93

MLOGP:0.40
Silicos ITLogP: 1.57
Consensus LogP:1.41

Water solubility

ESOL
LogS: -2.85
Solubility(mg/ml): 0.482000
Solubility(mol/l): 0.001420
Class: Soluble

Ali
LogS: -3.78
Solubility(mg/ml): 0.056300
Solubility(mol/l): 0.000166
Class: Soluble

SilicosIT
LogS: -5.56
Solubility(mg/ml): 0.000926
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.11

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.20

44706237

O=C(c1cc2ccccc2oc1=O)NCCCNS(=O)(=O)C

Physiochemical Properties

Formula: C14H16N2O5S
Mol.Weight: 324.35
Heavy atoms: 22
Aromatic heavy atoms:10
Fraction Csp3: 0.29
Rotatable bonds: 7
H-bond acceptors: 6
H-bond donors: 2
MR: 81.67
TPSA: 113.86

Lipophilicity

ILOGP: 1.74
XLOGP3: 1.41
WLOGP: 1.54

MLOGP:0.14
Silicos ITLogP: 1.18
Consensus LogP:1.20

Water solubility

ESOL
LogS: -2.61
Solubility(mg/ml): 0.790000
Solubility(mol/l): 0.002430
Class: Soluble

Ali
LogS: -3.41
Solubility(mg/ml): 0.128000
Solubility(mol/l): 0.000393
Class: Soluble

SilicosIT
LogS: -5.17
Solubility(mg/ml): 0.002210
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.28

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 0
Synthetic Accessibility: 3.03

63970468

Cc1occc1CN(S(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1)C

Physiochemical Properties

Formula: C14H15N3O4S
Mol.Weight: 321.35
Heavy atoms: 22
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 85.24
TPSA: 103.91

Lipophilicity

ILOGP: 1.64
XLOGP3: 0.19
WLOGP: -2.89

MLOGP:0.21
Silicos ITLogP: 2.41
Consensus LogP:0.31

Water solubility

ESOL
LogS: -2.06
Solubility(mg/ml): 2.810000
Solubility(mol/l): 0.008750
Class: Soluble

Ali
LogS: -1.93
Solubility(mg/ml): 3.770000
Solubility(mol/l): 0.011700
Class: Very soluble

SilicosIT
LogS: -4.81
Solubility(mg/ml): 0.005020
Solubility(mol/l): 0.000016
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.13

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.49

64470747

COc1ccccc1CNS(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1

Physiochemical Properties

Formula: C15H15N3O4S
Mol.Weight: 333.36
Heavy atoms: 23
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 3
MR: 89.60
TPSA: 108.79

Lipophilicity

ILOGP: 1.40
XLOGP3: 0.51
WLOGP: -3.12

MLOGP:0.70
Silicos ITLogP: 2.62
Consensus LogP:0.42

Water solubility

ESOL
LogS: -2.28
Solubility(mg/ml): 1.730000
Solubility(mol/l): 0.005200
Class: Soluble

Ali
LogS: -2.37
Solubility(mg/ml): 1.440000
Solubility(mol/l): 0.004320
Class: Soluble

SilicosIT
LogS: -5.65
Solubility(mg/ml): 0.000739
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.97

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.24

63908937

COc1ccc(cc1)CCNS(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1

Physiochemical Properties

Formula: C16H17N3O4S
Mol.Weight: 347.39
Heavy atoms: 24
Aromatic heavy atoms:12
Fraction Csp3: 0.19
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 3
MR: 94.41
TPSA: 108.79

Lipophilicity

ILOGP: 1.59
XLOGP3: 0.97
WLOGP: -2.93

MLOGP:0.95
Silicos ITLogP: 3.00
Consensus LogP:0.71

Water solubility

ESOL
LogS: -2.58
Solubility(mg/ml): 0.916000
Solubility(mol/l): 0.002640
Class: Soluble

Ali
LogS: -2.84
Solubility(mg/ml): 0.499000
Solubility(mol/l): 0.001440
Class: Soluble

SilicosIT
LogS: -6.05
Solubility(mg/ml): 0.000310
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.73

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.32

64470729

COc1cccc(c1)NS(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1

Physiochemical Properties

Formula: C14H13N3O4S
Mol.Weight: 319.34
Heavy atoms: 22
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 3
MR: 86.33
TPSA: 108.79

Lipophilicity

ILOGP: 1.50
XLOGP3: 0.58
WLOGP: -2.84

MLOGP:0.71
Silicos ITLogP: 2.25
Consensus LogP:0.44

Water solubility

ESOL
LogS: -2.32
Solubility(mg/ml): 1.510000
Solubility(mol/l): 0.004730
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.003650
Class: Soluble

SilicosIT
LogS: -5.26
Solubility(mg/ml): 0.001770
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.84

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.24

38776626

O=C(c1ccc2=[NH+]C(=O)C(=O)[NH+]=c2c1)NCCC1=CCCCC1

Physiochemical Properties

Formula: C17H19N3O3
Mol.Weight: 313.35
Heavy atoms: 23
Aromatic heavy atoms:6
Fraction Csp3: 0.35
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 91.40
TPSA: 91.18

Lipophilicity

ILOGP: 1.91
XLOGP3: 1.29
WLOGP: -3.99

MLOGP:0.65
Silicos ITLogP: 4.05
Consensus LogP:0.78

Water solubility

ESOL
LogS: -2.46
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.003480
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.491000
Solubility(mol/l): 0.001570
Class: Soluble

SilicosIT
LogS: -5.03
Solubility(mg/ml): 0.002900
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.30

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 2
Leadlikeness: 0
Synthetic Accessibility: 3.37

71748794

[O-]C(=O)[C@H]1[NH2+]CCN(C1)C(=O)C1(CC1)S(=O)(=O)c1ccccc1

Physiochemical Properties

Formula: C15H18N2O5S
Mol.Weight: 338.38
Heavy atoms: 23
Aromatic heavy atoms:6
Fraction Csp3: 0.47
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 88.32
TPSA: 119.57

Lipophilicity

ILOGP: 1.47
XLOGP3: -2.27
WLOGP: -2.23

MLOGP:-3.36
Silicos ITLogP: 0.23
Consensus LogP:-1.23

Water solubility

ESOL
LogS: -0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.426000
Class: Very soluble

Ali
LogS: 0.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.970000
Class: Highly soluble

SilicosIT
LogS: -2.70
Solubility(mg/ml): 0.677000
Solubility(mol/l): 0.002000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.98

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.19

97037695

N#Cc1[n-]cc(c1)C(=O)N1CCC[C@H](C1)[C@@H](NC(=O)NC(C)(C)C)C

Physiochemical Properties

Formula: C18H26N5O2
Mol.Weight: 344.43
Heavy atoms: 25
Aromatic heavy atoms:5
Fraction Csp3: 0.61
Rotatable bonds: 7
H-bond acceptors: 4
H-bond donors: 2
MR: 98.48
TPSA: 98.12

Lipophilicity

ILOGP: 2.02
XLOGP3: 1.53
WLOGP: 1.47

MLOGP:0.77
Silicos ITLogP: 1.79
Consensus LogP:1.52

Water solubility

ESOL
LogS: -2.63
Solubility(mg/ml): 0.816000
Solubility(mol/l): 0.002370
Class: Soluble

Ali
LogS: -3.20
Solubility(mg/ml): 0.218000
Solubility(mol/l): 0.000632
Class: Soluble

SilicosIT
LogS: -3.80
Solubility(mg/ml): 0.054800
Solubility(mol/l): 0.000159
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.31

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.68

74037118

COc1ccc(cc1)[C@H]([NH+]1CCCC1)CNS(=O)(=O)N

Physiochemical Properties

Formula: C13H22N3O3S
Mol.Weight: 300.40
Heavy atoms: 20
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 3
MR: 82.07
TPSA: 94.24

Lipophilicity

ILOGP: 2.15
XLOGP3: 0.68
WLOGP: -0.42

MLOGP:-2.92
Silicos ITLogP: 0.02
Consensus LogP:-0.10

Water solubility

ESOL
LogS: -1.96
Solubility(mg/ml): 3.320000
Solubility(mol/l): 0.011000
Class: Very soluble

Ali
LogS: -2.24
Solubility(mg/ml): 1.750000
Solubility(mol/l): 0.005810
Class: Soluble

SilicosIT
LogS: -3.03
Solubility(mg/ml): 0.280000
Solubility(mol/l): 0.000931
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.65

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.83

64470706

Cc1ccc(c(c1)Cl)NS(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1

Physiochemical Properties

Formula: C14H12ClN3O3S
Mol.Weight: 337.78
Heavy atoms: 22
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 89.82
TPSA: 99.56

Lipophilicity

ILOGP: 1.74
XLOGP3: 1.60
WLOGP: -1.89

MLOGP:1.76
Silicos ITLogP: 3.35
Consensus LogP:1.31

Water solubility

ESOL
LogS: -3.15
Solubility(mg/ml): 0.240000
Solubility(mol/l): 0.000711
Class: Soluble

Ali
LogS: -3.30
Solubility(mg/ml): 0.168000
Solubility(mol/l): 0.000499
Class: Soluble

SilicosIT
LogS: -6.12
Solubility(mg/ml): 0.000255
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -7.22

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.21

32559948

[O-]C(=O)[C@@H]([NH2+]CC[NH3+])CC(=O)Nc1cc(Cl)ccc1C

Physiochemical Properties

Formula: C13H19ClN3O3
Mol.Weight: 300.76
Heavy atoms: 20
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 8
H-bond acceptors: 3
H-bond donors: 3
MR: 77.81
TPSA: 113.48

Lipophilicity

ILOGP: 1.87
XLOGP3: -1.72
WLOGP: -2.29

MLOGP:-6.49
Silicos ITLogP: 1.22
Consensus LogP:-1.48

Water solubility

ESOL
LogS: -0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.484000
Class: Very soluble

Ali
LogS: -0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.709000
Class: Very soluble

SilicosIT
LogS: -3.72
Solubility(mg/ml): 0.057300
Solubility(mol/l): 0.000191
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.36

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.63

38767171

O=C(c1ccc2=[NH+]C(=O)C(=O)[NH+]=c2c1)NCc1ccco1

Physiochemical Properties

Formula: C14H11N3O4
Mol.Weight: 285.25
Heavy atoms: 21
Aromatic heavy atoms:11
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 3
MR: 77.09
TPSA: 104.32

Lipophilicity

ILOGP: 1.13
XLOGP3: -0.16
WLOGP: -5.24

MLOGP:-1.01
Silicos ITLogP: 2.99
Consensus LogP:-0.46

Water solubility

ESOL
LogS: -1.63
Solubility(mg/ml): 6.670000
Solubility(mol/l): 0.023400
Class: Very soluble

Ali
LogS: -1.58
Solubility(mg/ml): 7.570000
Solubility(mol/l): 0.026600
Class: Very soluble

SilicosIT
LogS: -4.96
Solubility(mg/ml): 0.003160
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.15

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 0
Synthetic Accessibility: 3.01

78173280

O=C(c1cccc(n1)n1cccn1)Nn1cnc2c(c1=O)cccc2

Physiochemical Properties

Formula: C17H12N6O2
Mol.Weight: 332.32
Heavy atoms: 25
Aromatic heavy atoms:21
Fraction Csp3: 0.00
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 90.87
TPSA: 94.70

Lipophilicity

ILOGP: 1.81
XLOGP3: 1.62
WLOGP: 1.17

MLOGP:2.28
Silicos ITLogP: 0.54
Consensus LogP:1.49

Water solubility

ESOL
LogS: -3.28
Solubility(mg/ml): 0.175000
Solubility(mol/l): 0.000527
Class: Soluble

Ali
LogS: -3.22
Solubility(mg/ml): 0.200000
Solubility(mol/l): 0.000601
Class: Soluble

SilicosIT
LogS: -5.06
Solubility(mg/ml): 0.002910
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.18

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.93

30556880

O=C([C@H]1CCCN1S(=O)(=O)C)NCc1nnc2n1cccc2

Physiochemical Properties

Formula: C13H17N5O3S
Mol.Weight: 323.37
Heavy atoms: 22
Aromatic heavy atoms:9
Fraction Csp3: 0.46
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 1
MR: 83.46
TPSA: 105.05

Lipophilicity

ILOGP: 1.82
XLOGP3: 0.16
WLOGP: 0.32

MLOGP:-0.25
Silicos ITLogP: -0.96
Consensus LogP:0.22

Water solubility

ESOL
LogS: -1.92
Solubility(mg/ml): 3.900000
Solubility(mol/l): 0.012100
Class: Very soluble

Ali
LogS: -1.92
Solubility(mg/ml): 3.860000
Solubility(mol/l): 0.011900
Class: Very soluble

SilicosIT
LogS: -2.62
Solubility(mg/ml): 0.770000
Solubility(mol/l): 0.002380
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.16

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.15

78461540

O=C(N1CCC[C@@H](C1)NS(=O)(=O)C)Nc1cccc(c1F)Cl

Physiochemical Properties

Formula: C13H17ClFN3O3S
Mol.Weight: 349.81
Heavy atoms: 22
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 86.61
TPSA: 86.89

Lipophilicity

ILOGP: 2.17
XLOGP3: 1.50
WLOGP: 2.95

MLOGP:1.61
Silicos ITLogP: 0.80
Consensus LogP:1.81

Water solubility

ESOL
LogS: -2.83
Solubility(mg/ml): 0.523000
Solubility(mol/l): 0.001490
Class: Soluble

Ali
LogS: -2.93
Solubility(mg/ml): 0.409000
Solubility(mol/l): 0.001170
Class: Soluble

SilicosIT
LogS: -4.11
Solubility(mg/ml): 0.027000
Solubility(mol/l): 0.000077
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.37

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.17

47196962

CCOC(=O)c1csc(n1)NC(=O)[C@H]1CCCN(C1)C(=O)CC

Physiochemical Properties

Formula: C15H21N3O4S
Mol.Weight: 339.41
Heavy atoms: 23
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 8
H-bond acceptors: 5
H-bond donors: 1
MR: 91.06
TPSA: 116.84

Lipophilicity

ILOGP: 2.50
XLOGP3: 1.44
WLOGP: 1.34

MLOGP:0.71
Silicos ITLogP: 2.41
Consensus LogP:1.68

Water solubility

ESOL
LogS: -2.48
Solubility(mg/ml): 1.110000
Solubility(mol/l): 0.003280
Class: Soluble

Ali
LogS: -3.50
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000317
Class: Soluble

SilicosIT
LogS: -2.98
Solubility(mg/ml): 0.357000
Solubility(mol/l): 0.001050
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.35

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.75

95398410

O=C(Nc1cccc(c1)[S@](=O)C)NCc1nnc2n1CCCC2

Physiochemical Properties

Formula: C15H19N5O2S
Mol.Weight: 333.41
Heavy atoms: 23
Aromatic heavy atoms:11
Fraction Csp3: 0.40
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 88.15
TPSA: 108.12

Lipophilicity

ILOGP: 2.28
XLOGP3: -0.20
WLOGP: 2.20

MLOGP:1.36
Silicos ITLogP: 0.22
Consensus LogP:1.17

Water solubility

ESOL
LogS: -1.74
Solubility(mg/ml): 6.080000
Solubility(mol/l): 0.018200
Class: Very soluble

Ali
LogS: -1.61
Solubility(mg/ml): 8.110000
Solubility(mol/l): 0.024300
Class: Very soluble

SilicosIT
LogS: -4.50
Solubility(mg/ml): 0.010600
Solubility(mol/l): 0.000032
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.48

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.63

39699427

C=CCNS(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1

Physiochemical Properties

Formula: C10H11N3O3S
Mol.Weight: 253.28
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.10
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 3
MR: 67.76
TPSA: 99.56

Lipophilicity

ILOGP: 0.80
XLOGP3: -0.31
WLOGP: -4.00

MLOGP:0.01
Silicos ITLogP: 1.85
Consensus LogP:-0.33

Water solubility

ESOL
LogS: -1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.061300
Class: Very soluble

Ali
LogS: -1.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.047800
Class: Very soluble

SilicosIT
LogS: -3.49
Solubility(mg/ml): 0.082300
Solubility(mol/l): 0.000325
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.07

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 0
Synthetic Accessibility: 3.19

96946591

Brc1cc2c(o1)[C@@H](CO2)c1c[nH]c([nH+]1)C

Physiochemical Properties

Formula: C10H10BrN2O2
Mol.Weight: 270.10
Heavy atoms: 15
Aromatic heavy atoms:10
Fraction Csp3: 0.30
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 58.25
TPSA: 52.30

Lipophilicity

ILOGP: 1.89
XLOGP3: 2.08
WLOGP: 2.02

MLOGP:0.64
Silicos ITLogP: 3.21
Consensus LogP:1.97

Water solubility

ESOL
LogS: -3.25
Solubility(mg/ml): 0.151000
Solubility(mol/l): 0.000559
Class: Soluble

Ali
LogS: -2.81
Solubility(mg/ml): 0.420000
Solubility(mol/l): 0.001560
Class: Soluble

SilicosIT
LogS: -4.27
Solubility(mg/ml): 0.014600
Solubility(mol/l): 0.000054
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -6.47

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.29

44934204

CC(C[C@@H](C(=O)NCc1nnc2n1CCC2)NS(=O)(=O)C)C

Physiochemical Properties

Formula: C13H23N5O3S
Mol.Weight: 329.42
Heavy atoms: 22
Aromatic heavy atoms:5
Fraction Csp3: 0.77
Rotatable bonds: 8
H-bond acceptors: 6
H-bond donors: 2
MR: 82.33
TPSA: 114.36

Lipophilicity

ILOGP: 1.69
XLOGP3: -0.21
WLOGP: 0.73

MLOGP:-0.32
Silicos ITLogP: 0.00
Consensus LogP:0.38

Water solubility

ESOL
LogS: -1.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.040700
Class: Very soluble

Ali
LogS: -1.73
Solubility(mg/ml): 6.070000
Solubility(mol/l): 0.018400
Class: Very soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.427000
Solubility(mol/l): 0.001300
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.46

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.71

39729455

CCc1cccc(c1)NS(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1

Physiochemical Properties

Formula: C15H15N3O3S
Mol.Weight: 317.36
Heavy atoms: 22
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 89.61
TPSA: 99.56

Lipophilicity

ILOGP: 1.58
XLOGP3: 1.40
WLOGP: -2.29

MLOGP:1.50
Silicos ITLogP: 3.08
Consensus LogP:1.05

Water solubility

ESOL
LogS: -2.83
Solubility(mg/ml): 0.470000
Solubility(mol/l): 0.001480
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.255000
Solubility(mol/l): 0.000804
Class: Soluble

SilicosIT
LogS: -5.92
Solubility(mg/ml): 0.000380
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.24

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.23

40514057

CC(=O)Nc1scc(n1)C(=O)NCc1nnc2n1CCCCC2

Physiochemical Properties

Formula: C14H18N6O2S
Mol.Weight: 334.40
Heavy atoms: 23
Aromatic heavy atoms:10
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 86.02
TPSA: 130.04

Lipophilicity

ILOGP: 1.83
XLOGP3: 0.18
WLOGP: 1.01

MLOGP:0.36
Silicos ITLogP: 1.70
Consensus LogP:1.02

Water solubility

ESOL
LogS: -1.95
Solubility(mg/ml): 3.730000
Solubility(mol/l): 0.011200
Class: Very soluble

Ali
LogS: -2.47
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.003400
Class: Soluble

SilicosIT
LogS: -3.60
Solubility(mg/ml): 0.083400
Solubility(mol/l): 0.000249
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.21

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.36

69892963

Cn1c(SCC2=NS(=O)(=O)c3c(N2)cccc3)nnc1C1CC1

Physiochemical Properties

Formula: C14H15N5O2S2
Mol.Weight: 349.43
Heavy atoms: 23
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 95.22
TPSA: 122.92

Lipophilicity

ILOGP: 2.29
XLOGP3: 1.03
WLOGP: 2.06

MLOGP:1.30
Silicos ITLogP: 1.60
Consensus LogP:1.65

Water solubility

ESOL
LogS: -2.75
Solubility(mg/ml): 0.628000
Solubility(mol/l): 0.001800
Class: Soluble

Ali
LogS: -3.20
Solubility(mg/ml): 0.220000
Solubility(mol/l): 0.000629
Class: Soluble

SilicosIT
LogS: -4.30
Solubility(mg/ml): 0.017500
Solubility(mol/l): 0.000050
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -7.70

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.72

28324862

O=C([C@@H]1CCC[NH+]1S(=O)(=O)N(C)C)NC1CC1

Physiochemical Properties

Formula: C10H20N3O3S
Mol.Weight: 262.35
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.90
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 68.59
TPSA: 79.30

Lipophilicity

ILOGP: 1.91
XLOGP3: -0.15
WLOGP: -1.24

MLOGP:-3.45
Silicos ITLogP: -1.24
Consensus LogP:-0.83

Water solubility

ESOL
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.090800
Class: Very soluble

Ali
LogS: -1.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.086900
Class: Very soluble

SilicosIT
LogS: -0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.185000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.01

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.24

64470737

CCc1ccccc1NS(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1

Physiochemical Properties

Formula: C15H15N3O3S
Mol.Weight: 317.36
Heavy atoms: 22
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 89.61
TPSA: 99.56

Lipophilicity

ILOGP: 1.75
XLOGP3: 1.40
WLOGP: -2.29

MLOGP:1.50
Silicos ITLogP: 3.08
Consensus LogP:1.09

Water solubility

ESOL
LogS: -2.83
Solubility(mg/ml): 0.470000
Solubility(mol/l): 0.001480
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.255000
Solubility(mol/l): 0.000804
Class: Soluble

SilicosIT
LogS: -5.92
Solubility(mg/ml): 0.000380
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.24

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.26

12323863

Cc1nc(sc1C(=O)N=c1[nH]c2c([nH]1)cccc2)n1cccc1

Physiochemical Properties

Formula: C16H13N5OS
Mol.Weight: 323.37
Heavy atoms: 23
Aromatic heavy atoms:19
Fraction Csp3: 0.06
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 88.95
TPSA: 107.07

Lipophilicity

ILOGP: 2.94
XLOGP3: 2.78
WLOGP: 2.79

MLOGP:2.48
Silicos ITLogP: 4.34
Consensus LogP:3.07

Water solubility

ESOL
LogS: -4.01
Solubility(mg/ml): 0.031600
Solubility(mol/l): 0.000098
Class: Moderately soluble

Ali
LogS: -4.68
Solubility(mg/ml): 0.006690
Solubility(mol/l): 0.000021
Class: Moderately soluble

SilicosIT
LogS: -5.59
Solubility(mg/ml): 0.000827
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -6.30

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.29

64470745

Fc1ccc(c(c1)C)NS(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1

Physiochemical Properties

Formula: C14H12FN3O3S
Mol.Weight: 321.33
Heavy atoms: 22
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 84.77
TPSA: 99.56

Lipophilicity

ILOGP: 1.33
XLOGP3: 1.07
WLOGP: -1.98

MLOGP:1.64
Silicos ITLogP: 3.13
Consensus LogP:1.04

Water solubility

ESOL
LogS: -2.71
Solubility(mg/ml): 0.624000
Solubility(mol/l): 0.001940
Class: Soluble

Ali
LogS: -2.75
Solubility(mg/ml): 0.568000
Solubility(mol/l): 0.001770
Class: Soluble

SilicosIT
LogS: -5.79
Solubility(mg/ml): 0.000515
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.50

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.13

71783854

Clc1cccc(c1S(=O)(=O)C)S(=O)(=O)N

Physiochemical Properties

Formula: C7H8ClNO4S2
Mol.Weight: 269.73
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.14
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 1
MR: 55.54
TPSA: 111.06

Lipophilicity

ILOGP: 0.65
XLOGP3: -0.02
WLOGP: 2.55

MLOGP:0.47
Silicos ITLogP: 0.01
Consensus LogP:0.73

Water solubility

ESOL
LogS: -1.66
Solubility(mg/ml): 5.850000
Solubility(mol/l): 0.021700
Class: Very soluble

Ali
LogS: -1.86
Solubility(mg/ml): 3.700000
Solubility(mol/l): 0.013700
Class: Very soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.345000
Solubility(mol/l): 0.001280
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.96

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.50

48102657

CC(=O)Nc1scc(n1)C(=O)N[C@H](c1cc2c(o1)cccc2)C

Physiochemical Properties

Formula: C16H15N3O3S
Mol.Weight: 329.37
Heavy atoms: 23
Aromatic heavy atoms:14
Fraction Csp3: 0.19
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 88.49
TPSA: 112.47

Lipophilicity

ILOGP: 2.71
XLOGP3: 2.41
WLOGP: 2.82

MLOGP:0.90
Silicos ITLogP: 3.32
Consensus LogP:2.44

Water solubility

ESOL
LogS: -3.45
Solubility(mg/ml): 0.116000
Solubility(mol/l): 0.000351
Class: Soluble

Ali
LogS: -4.41
Solubility(mg/ml): 0.012700
Solubility(mol/l): 0.000039
Class: Moderately soluble

SilicosIT
LogS: -5.50
Solubility(mg/ml): 0.001050
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.60

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.54

57045324

O=C(N1CCC[C@@H]1c1nc2c(s1)cccc2)CNS(=O)(=O)C

Physiochemical Properties

Formula: C14H17N3O3S2
Mol.Weight: 339.43
Heavy atoms: 22
Aromatic heavy atoms:9
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 90.09
TPSA: 115.99

Lipophilicity

ILOGP: 2.29
XLOGP3: 1.37
WLOGP: 1.88

MLOGP:0.24
Silicos ITLogP: 1.77
Consensus LogP:1.51

Water solubility

ESOL
LogS: -2.78
Solubility(mg/ml): 0.563000
Solubility(mol/l): 0.001660
Class: Soluble

Ali
LogS: -3.41
Solubility(mg/ml): 0.132000
Solubility(mol/l): 0.000390
Class: Soluble

SilicosIT
LogS: -3.87
Solubility(mg/ml): 0.045800
Solubility(mol/l): 0.000135
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.40

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.39

62324202

CCc1ccc2c(c1)S(=O)(=O)N=C(N2)NCC(=O)[O-]

Physiochemical Properties

Formula: C11H12N3O4S
Mol.Weight: 282.30
Heavy atoms: 19
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 73.88
TPSA: 119.07

Lipophilicity

ILOGP: 1.10
XLOGP3: 0.67
WLOGP: -0.81

MLOGP:-1.07
Silicos ITLogP: 0.60
Consensus LogP:0.10

Water solubility

ESOL
LogS: -1.98
Solubility(mg/ml): 2.940000
Solubility(mol/l): 0.010400
Class: Very soluble

Ali
LogS: -2.75
Solubility(mg/ml): 0.506000
Solubility(mol/l): 0.001790
Class: Soluble

SilicosIT
LogS: -3.30
Solubility(mg/ml): 0.142000
Solubility(mol/l): 0.000504
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.55

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.34

32559950

[O-]C(=O)[C@@H]([NH2+]CC[NH3+])CC(=O)Nc1cccc(c1Cl)Cl

Physiochemical Properties

Formula: C12H16Cl2N3O3
Mol.Weight: 321.18
Heavy atoms: 20
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 8
H-bond acceptors: 3
H-bond donors: 3
MR: 77.86
TPSA: 113.48

Lipophilicity

ILOGP: 1.79
XLOGP3: -1.18
WLOGP: -1.94

MLOGP:-6.22
Silicos ITLogP: 1.38
Consensus LogP:-1.24

Water solubility

ESOL
LogS: -0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.165000
Class: Very soluble

Ali
LogS: -0.71
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.195000
Class: Very soluble

SilicosIT
LogS: -3.94
Solubility(mg/ml): 0.037000
Solubility(mol/l): 0.000115
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.10

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66

71185183

O=C(N1CCCCCCC1)CCNS(=O)(=O)c1cn(c(n1)C)C

Physiochemical Properties

Formula: C15H26N4O3S
Mol.Weight: 342.46
Heavy atoms: 23
Aromatic heavy atoms:5
Fraction Csp3: 0.73
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 1
MR: 92.51
TPSA: 92.68

Lipophilicity

ILOGP: 2.61
XLOGP3: 0.89
WLOGP: 1.89

MLOGP:0.04
Silicos ITLogP: 0.59
Consensus LogP:1.20

Water solubility

ESOL
LogS: -2.29
Solubility(mg/ml): 1.760000
Solubility(mol/l): 0.005140
Class: Soluble

Ali
LogS: -2.42
Solubility(mg/ml): 1.300000
Solubility(mol/l): 0.003790
Class: Soluble

SilicosIT
LogS: -3.17
Solubility(mg/ml): 0.233000
Solubility(mol/l): 0.000679
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.76

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.38

75924346

C[C@H](c1cccc(c1)NC(=O)c1ccccc1)NS(=O)(=O)N

Physiochemical Properties

Formula: C15H17N3O3S
Mol.Weight: 319.38
Heavy atoms: 22
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 3
MR: 84.90
TPSA: 109.67

Lipophilicity

ILOGP: 1.43
XLOGP3: 1.39
WLOGP: 2.36

MLOGP:2.03
Silicos ITLogP: 0.49
Consensus LogP:1.54

Water solubility

ESOL
LogS: -2.70
Solubility(mg/ml): 0.632000
Solubility(mol/l): 0.001980
Class: Soluble

Ali
LogS: -3.30
Solubility(mg/ml): 0.161000
Solubility(mol/l): 0.000505
Class: Soluble

SilicosIT
LogS: -4.95
Solubility(mg/ml): 0.003600
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.26

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.65

74039461

COc1ccccc1[C@@H](c1nccn1C)[N-]S(=O)(=O)N

Physiochemical Properties

Formula: C12H15N4O3S
Mol.Weight: 295.34
Heavy atoms: 20
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 1
MR: 74.46
TPSA: 95.59

Lipophilicity

ILOGP: 0.61
XLOGP3: -0.06
WLOGP: 1.85

MLOGP:-0.10
Silicos ITLogP: -0.66
Consensus LogP:0.33

Water solubility

ESOL
LogS: -1.71
Solubility(mg/ml): 5.750000
Solubility(mol/l): 0.019500
Class: Very soluble

Ali
LogS: -1.50
Solubility(mg/ml): 9.420000
Solubility(mol/l): 0.031900
Class: Very soluble

SilicosIT
LogS: -3.10
Solubility(mg/ml): 0.235000
Solubility(mol/l): 0.000794
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.14

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.81

47277318

CCC(=O)Nc1cc(ccc1O)N1CCCS1(=O)=O

Physiochemical Properties

Formula: C12H16N2O4S
Mol.Weight: 284.33
Heavy atoms: 19
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 76.38
TPSA: 95.09

Lipophilicity

ILOGP: 1.71
XLOGP3: 0.49
WLOGP: 1.79

MLOGP:0.13
Silicos ITLogP: 0.41
Consensus LogP:0.91

Water solubility

ESOL
LogS: -1.88
Solubility(mg/ml): 3.740000
Solubility(mol/l): 0.013100
Class: Very soluble

Ali
LogS: -2.06
Solubility(mg/ml): 2.500000
Solubility(mol/l): 0.008780
Class: Soluble

SilicosIT
LogS: -2.70
Solubility(mg/ml): 0.565000
Solubility(mol/l): 0.001990
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.69

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 0
Synthetic Accessibility: 2.75

69254173

O=C(Nc1cc(C)ccc1F)NCC(NS(=O)(=O)C)(C)C

Physiochemical Properties

Formula: C13H20FN3O3S
Mol.Weight: 317.38
Heavy atoms: 21
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 7
H-bond acceptors: 5
H-bond donors: 3
MR: 79.90
TPSA: 95.68

Lipophilicity

ILOGP: 1.95
XLOGP3: 1.11
WLOGP: 2.89

MLOGP:1.47
Silicos ITLogP: 0.85
Consensus LogP:1.66

Water solubility

ESOL
LogS: -2.26
Solubility(mg/ml): 1.760000
Solubility(mol/l): 0.005540
Class: Soluble

Ali
LogS: -2.71
Solubility(mg/ml): 0.616000
Solubility(mol/l): 0.001940
Class: Soluble

SilicosIT
LogS: -4.69
Solubility(mg/ml): 0.006490
Solubility(mol/l): 0.000021
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.45

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.68

88564858

O=C(N[C@@H]1CCCc2c1cccc2)CNS(=O)(=O)c1ncn(c1)C

Physiochemical Properties

Formula: C16H20N4O3S
Mol.Weight: 348.42
Heavy atoms: 24
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 88.95
TPSA: 101.47

Lipophilicity

ILOGP: 1.97
XLOGP3: 0.93
WLOGP: 1.65

MLOGP:0.05
Silicos ITLogP: 0.41
Consensus LogP:1.00

Water solubility

ESOL
LogS: -2.53
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.002960
Class: Soluble

Ali
LogS: -2.65
Solubility(mg/ml): 0.785000
Solubility(mol/l): 0.002250
Class: Soluble

SilicosIT
LogS: -4.54
Solubility(mg/ml): 0.010100
Solubility(mol/l): 0.000029
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.77

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.41

83585682

COc1ccccc1c1csc(n1)C[C@@H](C(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C13H14N2O3S
Mol.Weight: 278.33
Heavy atoms: 19
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 72.42
TPSA: 118.13

Lipophilicity

ILOGP: 1.67
XLOGP3: -0.71
WLOGP: -0.28

MLOGP:-3.45
Silicos ITLogP: 2.72
Consensus LogP:-0.01

Water solubility

ESOL
LogS: -1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.060700
Class: Very soluble

Ali
LogS: -1.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.050700
Class: Very soluble

SilicosIT
LogS: -3.40
Solubility(mg/ml): 0.110000
Solubility(mol/l): 0.000394
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.50

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.28

79270166

COc1cc(ccc1OC1CCCC1)[C@@H](NS(=O)(=O)N)C

Physiochemical Properties

Formula: C14H22N2O4S
Mol.Weight: 314.40
Heavy atoms: 21
Aromatic heavy atoms:6
Fraction Csp3: 0.57
Rotatable bonds: 6
H-bond acceptors: 6
H-bond donors: 2
MR: 80.79
TPSA: 99.03

Lipophilicity

ILOGP: 2.06
XLOGP3: 1.76
WLOGP: 2.63

MLOGP:1.30
Silicos ITLogP: 0.79
Consensus LogP:1.71

Water solubility

ESOL
LogS: -2.71
Solubility(mg/ml): 0.608000
Solubility(mol/l): 0.001930
Class: Soluble

Ali
LogS: -3.46
Solubility(mg/ml): 0.110000
Solubility(mol/l): 0.000349
Class: Soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.109000
Solubility(mol/l): 0.000348
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.97

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.06

38532069

CCc1ccc(cc1)NS(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1

Physiochemical Properties

Formula: C15H15N3O3S
Mol.Weight: 317.36
Heavy atoms: 22
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 89.61
TPSA: 99.56

Lipophilicity

ILOGP: 1.44
XLOGP3: 1.40
WLOGP: -2.29

MLOGP:1.50
Silicos ITLogP: 3.08
Consensus LogP:1.02

Water solubility

ESOL
LogS: -2.83
Solubility(mg/ml): 0.470000
Solubility(mol/l): 0.001480
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.255000
Solubility(mol/l): 0.000804
Class: Soluble

SilicosIT
LogS: -5.92
Solubility(mg/ml): 0.000380
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.24

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.22

39411748

CN1CCN(CC1)S(=O)(=O)c1ccc2=[NH+]C(=O)C(=O)[NH+]=c2c1

Physiochemical Properties

Formula: C13H16N4O4S
Mol.Weight: 324.36
Heavy atoms: 22
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 2
H-bond acceptors: 6
H-bond donors: 2
MR: 91.18
TPSA: 111.08

Lipophilicity

ILOGP: 1.33
XLOGP3: -1.08
WLOGP: -6.35

MLOGP:-1.54
Silicos ITLogP: 0.92
Consensus LogP:-1.34

Water solubility

ESOL
LogS: -1.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.057500
Class: Very soluble

Ali
LogS: -0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.173000
Class: Very soluble

SilicosIT
LogS: -2.90
Solubility(mg/ml): 0.413000
Solubility(mol/l): 0.001270
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.05

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 0
Synthetic Accessibility: 3.45

92030900

CCS(=O)(=O)NCC(=O)N1CCC(=CC1)c1ccccc1Cl

Physiochemical Properties

Formula: C15H19ClN2O3S
Mol.Weight: 342.84
Heavy atoms: 22
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 91.85
TPSA: 74.86

Lipophilicity

ILOGP: 2.03
XLOGP3: 1.72
WLOGP: 2.60

MLOGP:1.37
Silicos ITLogP: 1.88
Consensus LogP:1.92

Water solubility

ESOL
LogS: -2.86
Solubility(mg/ml): 0.479000
Solubility(mol/l): 0.001400
Class: Soluble

Ali
LogS: -2.91
Solubility(mg/ml): 0.424000
Solubility(mol/l): 0.001240
Class: Soluble

SilicosIT
LogS: -4.58
Solubility(mg/ml): 0.009080
Solubility(mol/l): 0.000027
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.17

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.21

68042870

CCS(=O)(=O)NCCSc1nc2c([nH]1)cc(cn2)Cl

Physiochemical Properties

Formula: C10H13ClN4O2S2
Mol.Weight: 320.82
Heavy atoms: 19
Aromatic heavy atoms:9
Fraction Csp3: 0.40
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 76.81
TPSA: 121.42

Lipophilicity

ILOGP: 1.31
XLOGP3: 1.69
WLOGP: 2.72

MLOGP:0.45
Silicos ITLogP: 1.78
Consensus LogP:1.59

Water solubility

ESOL
LogS: -2.85
Solubility(mg/ml): 0.455000
Solubility(mol/l): 0.001420
Class: Soluble

Ali
LogS: -3.85
Solubility(mg/ml): 0.044800
Solubility(mol/l): 0.000140
Class: Soluble

SilicosIT
LogS: -4.82
Solubility(mg/ml): 0.004820
Solubility(mol/l): 0.000015
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.06

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.68

90446911

Cc1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1CC(=O)c1cnn(c1)C

Physiochemical Properties

Formula: C17H21N3O3S
Mol.Weight: 347.43
Heavy atoms: 24
Aromatic heavy atoms:11
Fraction Csp3: 0.41
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 95.19
TPSA: 80.65

Lipophilicity

ILOGP: 2.23
XLOGP3: 1.61
WLOGP: 2.85

MLOGP:1.09
Silicos ITLogP: 1.44
Consensus LogP:1.85

Water solubility

ESOL
LogS: -3.02
Solubility(mg/ml): 0.334000
Solubility(mol/l): 0.000960
Class: Soluble

Ali
LogS: -2.92
Solubility(mg/ml): 0.422000
Solubility(mol/l): 0.001210
Class: Soluble

SilicosIT
LogS: -4.16
Solubility(mg/ml): 0.024200
Solubility(mol/l): 0.000070
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -7.28

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.24

69616613

CNS(=O)(=O)c1ccc(o1)C(=O)Nc1ccc2c(c1)CCN2C

Physiochemical Properties

Formula: C15H17N3O4S
Mol.Weight: 335.38
Heavy atoms: 23
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 88.81
TPSA: 100.03

Lipophilicity

ILOGP: 2.25
XLOGP3: 1.61
WLOGP: 1.94

MLOGP:0.20
Silicos ITLogP: 0.67
Consensus LogP:1.33

Water solubility

ESOL
LogS: -2.96
Solubility(mg/ml): 0.370000
Solubility(mol/l): 0.001100
Class: Soluble

Ali
LogS: -3.32
Solubility(mg/ml): 0.160000
Solubility(mol/l): 0.000476
Class: Soluble

SilicosIT
LogS: -4.74
Solubility(mg/ml): 0.006130
Solubility(mol/l): 0.000018
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -7.20

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 1
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.90

17356203

O=C(N1CCCC1)CNC1=NS(=O)(=O)c2c1cccc2

Physiochemical Properties

Formula: C13H15N3O3S
Mol.Weight: 293.34
Heavy atoms: 20
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 81.13
TPSA: 87.22

Lipophilicity

ILOGP: 2.07
XLOGP3: 0.50
WLOGP: 0.67

MLOGP:0.87
Silicos ITLogP: 1.25
Consensus LogP:1.07

Water solubility

ESOL
LogS: -1.93
Solubility(mg/ml): 3.430000
Solubility(mol/l): 0.011700
Class: Very soluble

Ali
LogS: -1.90
Solubility(mg/ml): 3.680000
Solubility(mol/l): 0.012500
Class: Very soluble

SilicosIT
LogS: -3.47
Solubility(mg/ml): 0.099200
Solubility(mol/l): 0.000338
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.73

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.14

28988869

Cn1cnnc1CNC1=NS(=O)(=O)c2c1cccc2

Physiochemical Properties

Formula: C11H11N5O2S
Mol.Weight: 277.30
Heavy atoms: 19
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 71.53
TPSA: 97.62

Lipophilicity

ILOGP: 1.34
XLOGP3: -0.48
WLOGP: 0.60

MLOGP:0.62
Silicos ITLogP: 0.51
Consensus LogP:0.52

Water solubility

ESOL
LogS: -1.49
Solubility(mg/ml): 9.030000
Solubility(mol/l): 0.032600
Class: Very soluble

Ali
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.078900
Class: Very soluble

SilicosIT
LogS: -3.63
Solubility(mg/ml): 0.065500
Solubility(mol/l): 0.000236
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.33

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.10

73983421

O=C(Nc1cccc(c1)NS(=O)(=O)N)CCc1ccccc1

Physiochemical Properties

Formula: C15H17N3O3S
Mol.Weight: 319.38
Heavy atoms: 22
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 7
H-bond acceptors: 4
H-bond donors: 3
MR: 86.22
TPSA: 109.67

Lipophilicity

ILOGP: 1.36
XLOGP3: 1.28
WLOGP: 2.57

MLOGP:2.03
Silicos ITLogP: 0.66
Consensus LogP:1.58

Water solubility

ESOL
LogS: -2.57
Solubility(mg/ml): 0.863000
Solubility(mol/l): 0.002700
Class: Soluble

Ali
LogS: -3.18
Solubility(mg/ml): 0.210000
Solubility(mol/l): 0.000657
Class: Soluble

SilicosIT
LogS: -5.32
Solubility(mg/ml): 0.001520
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.34

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.29

4280100

C=CC[NH2+][C@H](C(=O)[O-])CC(=O)Nc1cccc2c1cccc2

Physiochemical Properties

Formula: C17H18N2O3
Mol.Weight: 298.34
Heavy atoms: 22
Aromatic heavy atoms:10
Fraction Csp3: 0.18
Rotatable bonds: 8
H-bond acceptors: 3
H-bond donors: 2
MR: 85.71
TPSA: 85.84

Lipophilicity

ILOGP: 2.31
XLOGP3: 0.40
WLOGP: -0.15

MLOGP:-1.79
Silicos ITLogP: 2.38
Consensus LogP:0.63

Water solubility

ESOL
LogS: -1.75
Solubility(mg/ml): 5.300000
Solubility(mol/l): 0.017800
Class: Very soluble

Ali
LogS: -1.77
Solubility(mg/ml): 5.080000
Solubility(mol/l): 0.017000
Class: Very soluble

SilicosIT
LogS: -4.79
Solubility(mg/ml): 0.004810
Solubility(mol/l): 0.000016
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.84

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.67

72154758

O=C([C@H]1CCCN1S(=O)(=O)C)NCc1cnn2c1cccc2

Physiochemical Properties

Formula: C14H18N4O3S
Mol.Weight: 322.38
Heavy atoms: 22
Aromatic heavy atoms:9
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 85.66
TPSA: 92.16

Lipophilicity

ILOGP: 2.36
XLOGP3: 0.02
WLOGP: 0.92

MLOGP:0.26
Silicos ITLogP: -0.43
Consensus LogP:0.62

Water solubility

ESOL
LogS: -1.82
Solubility(mg/ml): 4.830000
Solubility(mol/l): 0.015000
Class: Very soluble

Ali
LogS: -1.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.031100
Class: Very soluble

SilicosIT
LogS: -3.00
Solubility(mg/ml): 0.325000
Solubility(mol/l): 0.001010
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.25

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.87

76093516

C[C@H]1CCN([C@H]1c1cccc(c1)F)C(=O)CN(S(=O)(=O)C)C

Physiochemical Properties

Formula: C15H21FN2O3S
Mol.Weight: 328.40
Heavy atoms: 22
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 86.58
TPSA: 66.07

Lipophilicity

ILOGP: 2.01
XLOGP3: 1.59
WLOGP: 2.42

MLOGP:1.33
Silicos ITLogP: 1.08
Consensus LogP:1.69

Water solubility

ESOL
LogS: -2.75
Solubility(mg/ml): 0.585000
Solubility(mol/l): 0.001780
Class: Soluble

Ali
LogS: -2.59
Solubility(mg/ml): 0.847000
Solubility(mol/l): 0.002580
Class: Soluble

SilicosIT
LogS: -3.41
Solubility(mg/ml): 0.127000
Solubility(mol/l): 0.000387
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.17

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.16

16362937

O=C(CN(S(=O)(=O)c1ccccc1)C)Nc1ccccc1C

Physiochemical Properties

Formula: C16H18N2O3S
Mol.Weight: 318.39
Heavy atoms: 22
Aromatic heavy atoms:12
Fraction Csp3: 0.19
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 86.04
TPSA: 74.86

Lipophilicity

ILOGP: 2.49
XLOGP3: 2.34
WLOGP: 3.14

MLOGP:1.88
Silicos ITLogP: 1.44
Consensus LogP:2.26

Water solubility

ESOL
LogS: -3.30
Solubility(mg/ml): 0.161000
Solubility(mol/l): 0.000506
Class: Soluble

Ali
LogS: -3.55
Solubility(mg/ml): 0.089400
Solubility(mol/l): 0.000281
Class: Soluble

SilicosIT
LogS: -5.34
Solubility(mg/ml): 0.001470
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -6.58

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.63

29485539

CC[C@@H]1CCCCN1C(=O)CNC1=NS(=O)(=O)c2c1cccc2

Physiochemical Properties

Formula: C16H21N3O3S
Mol.Weight: 335.42
Heavy atoms: 23
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 95.55
TPSA: 87.22

Lipophilicity

ILOGP: 2.84
XLOGP3: 1.81
WLOGP: 1.84

MLOGP:2.05
Silicos ITLogP: 1.94
Consensus LogP:2.09

Water solubility

ESOL
LogS: -2.92
Solubility(mg/ml): 0.401000
Solubility(mol/l): 0.001190
Class: Soluble

Ali
LogS: -3.26
Solubility(mg/ml): 0.184000
Solubility(mol/l): 0.000548
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.017200
Solubility(mol/l): 0.000051
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.06

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.87

72410115

CN(C(=O)CNS(=O)(=O)C)Cc1onc(c1)c1ccccc1

Physiochemical Properties

Formula: C14H17N3O4S
Mol.Weight: 323.37
Heavy atoms: 22
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 7
H-bond acceptors: 6
H-bond donors: 1
MR: 80.99
TPSA: 100.89

Lipophilicity

ILOGP: 1.68
XLOGP3: 0.50
WLOGP: 1.78

MLOGP:-0.32
Silicos ITLogP: 0.67
Consensus LogP:0.86

Water solubility

ESOL
LogS: -2.07
Solubility(mg/ml): 2.770000
Solubility(mol/l): 0.008550
Class: Soluble

Ali
LogS: -2.19
Solubility(mg/ml): 2.090000
Solubility(mol/l): 0.006480
Class: Soluble

SilicosIT
LogS: -4.58
Solubility(mg/ml): 0.008530
Solubility(mol/l): 0.000026
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.92

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.01

62454626

[O-]C(=O)[C@@H]1CCCC[NH+]1CCOc1cccc2c1cccc2

Physiochemical Properties

Formula: C18H21NO3
Mol.Weight: 299.36
Heavy atoms: 22
Aromatic heavy atoms:10
Fraction Csp3: 0.39
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 89.58
TPSA: 53.80

Lipophilicity

ILOGP: 2.75
XLOGP3: 1.38
WLOGP: 0.03

MLOGP:-1.37
Silicos ITLogP: 2.80
Consensus LogP:1.12

Water solubility

ESOL
LogS: -2.57
Solubility(mg/ml): 0.802000
Solubility(mol/l): 0.002680
Class: Soluble

Ali
LogS: -2.11
Solubility(mg/ml): 2.310000
Solubility(mol/l): 0.007710
Class: Soluble

SilicosIT
LogS: -4.48
Solubility(mg/ml): 0.009910
Solubility(mol/l): 0.000033
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.15

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.58

28050181

CCN(S(=O)(=O)[NH+]1CCC[C@@H]1C(=O)NCc1ccco1)CC

Physiochemical Properties

Formula: C14H24N3O4S
Mol.Weight: 330.42
Heavy atoms: 22
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 8
H-bond acceptors: 5
H-bond donors: 2
MR: 87.46
TPSA: 92.44

Lipophilicity

ILOGP: 2.12
XLOGP3: 0.62
WLOGP: 0.08

MLOGP:-3.36
Silicos ITLogP: -0.07
Consensus LogP:-0.12

Water solubility

ESOL
LogS: -1.92
Solubility(mg/ml): 3.980000
Solubility(mol/l): 0.012000
Class: Very soluble

Ali
LogS: -2.14
Solubility(mg/ml): 2.420000
Solubility(mol/l): 0.007310
Class: Soluble

SilicosIT
LogS: -3.05
Solubility(mg/ml): 0.294000
Solubility(mol/l): 0.000889
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.88

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.54

51448237

CCS(=O)(=O)NCCCNC(=O)c1nc(Cl)ccc1Cl

Physiochemical Properties

Formula: C11H15Cl2N3O3S
Mol.Weight: 340.23
Heavy atoms: 20
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 8
H-bond acceptors: 5
H-bond donors: 2
MR: 78.25
TPSA: 96.54

Lipophilicity

ILOGP: 1.88
XLOGP3: 0.64
WLOGP: 2.53

MLOGP:0.41
Silicos ITLogP: 1.78
Consensus LogP:1.45

Water solubility

ESOL
LogS: -2.05
Solubility(mg/ml): 3.060000
Solubility(mol/l): 0.008980
Class: Soluble

Ali
LogS: -2.24
Solubility(mg/ml): 1.950000
Solubility(mol/l): 0.005720
Class: Soluble

SilicosIT
LogS: -5.21
Solubility(mg/ml): 0.002110
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.92

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.55

84926592

Cc1n[nH]c(c1)NC(=O)c1ccc(o1)CNS(=O)(=O)C

Physiochemical Properties

Formula: C11H14N4O4S
Mol.Weight: 298.32
Heavy atoms: 20
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 6
H-bond donors: 3
MR: 71.57
TPSA: 125.47

Lipophilicity

ILOGP: 1.34
XLOGP3: 0.12
WLOGP: 1.35

MLOGP:-0.94
Silicos ITLogP: 0.42
Consensus LogP:0.46

Water solubility

ESOL
LogS: -1.74
Solubility(mg/ml): 5.440000
Solubility(mol/l): 0.018200
Class: Very soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.460000
Solubility(mol/l): 0.004890
Class: Soluble

SilicosIT
LogS: -4.11
Solubility(mg/ml): 0.023000
Solubility(mol/l): 0.000077
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.03

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.83

96108336

O=C(N1C[C@H]2[C@@](C1)(COC2)CNS(=O)(=O)C)Cc1cccs1

Physiochemical Properties

Formula: C14H20N2O4S2
Mol.Weight: 344.45
Heavy atoms: 22
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 1
MR: 87.92
TPSA: 112.33

Lipophilicity

ILOGP: 1.53
XLOGP3: -0.09
WLOGP: 1.01

MLOGP:-0.09
Silicos ITLogP: 1.74
Consensus LogP:0.82

Water solubility

ESOL
LogS: -1.69
Solubility(mg/ml): 7.020000
Solubility(mol/l): 0.020400
Class: Very soluble

Ali
LogS: -1.82
Solubility(mg/ml): 5.250000
Solubility(mol/l): 0.015200
Class: Very soluble

SilicosIT
LogS: -3.25
Solubility(mg/ml): 0.195000
Solubility(mol/l): 0.000565
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.47

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.74

73506254

CCCS(=O)(=O)N1CCC[C@@H]1C(=O)OCc1ncc(n1C)Cl

Physiochemical Properties

Formula: C13H20ClN3O4S
Mol.Weight: 349.83
Heavy atoms: 22
Aromatic heavy atoms:5
Fraction Csp3: 0.69
Rotatable bonds: 7
H-bond acceptors: 6
H-bond donors: 0
MR: 86.87
TPSA: 89.88

Lipophilicity

ILOGP: 2.42
XLOGP3: 1.43
WLOGP: 1.87

MLOGP:0.19
Silicos ITLogP: 0.81
Consensus LogP:1.34

Water solubility

ESOL
LogS: -2.62
Solubility(mg/ml): 0.847000
Solubility(mol/l): 0.002420
Class: Soluble

Ali
LogS: -2.92
Solubility(mg/ml): 0.418000
Solubility(mol/l): 0.001200
Class: Soluble

SilicosIT
LogS: -2.81
Solubility(mg/ml): 0.548000
Solubility(mol/l): 0.001570
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.42

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.59

90230525

CCOC(=O)c1ccc(o1)S(=O)(=O)Nc1c(C)n[nH]c1C

Physiochemical Properties

Formula: C12H15N3O5S
Mol.Weight: 313.33
Heavy atoms: 21
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 6
H-bond donors: 2
MR: 73.99
TPSA: 122.67

Lipophilicity

ILOGP: 1.79
XLOGP3: 1.49
WLOGP: 2.49

MLOGP:-0.39
Silicos ITLogP: 1.23
Consensus LogP:1.32

Water solubility

ESOL
LogS: -2.68
Solubility(mg/ml): 0.658000
Solubility(mol/l): 0.002100
Class: Soluble

Ali
LogS: -3.67
Solubility(mg/ml): 0.066500
Solubility(mol/l): 0.000212
Class: Soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.020600
Solubility(mol/l): 0.000066
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.15

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.32

74038027

NS(=O)(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1

Physiochemical Properties

Formula: C12H20N3O2S
Mol.Weight: 270.37
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 75.58
TPSA: 85.01

Lipophilicity

ILOGP: 1.32
XLOGP3: 0.71
WLOGP: -0.42

MLOGP:-2.65
Silicos ITLogP: -0.03
Consensus LogP:-0.21

Water solubility

ESOL
LogS: -1.88
Solubility(mg/ml): 3.560000
Solubility(mol/l): 0.013200
Class: Very soluble

Ali
LogS: -2.07
Solubility(mg/ml): 2.280000
Solubility(mol/l): 0.008450
Class: Soluble

SilicosIT
LogS: -2.92
Solubility(mg/ml): 0.329000
Solubility(mol/l): 0.001220
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.45

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.73

88786929

CCc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)N(CCC#N)C

Physiochemical Properties

Formula: C12H20N6O2S
Mol.Weight: 312.39
Heavy atoms: 21
Aromatic heavy atoms:5
Fraction Csp3: 0.75
Rotatable bonds: 6
H-bond acceptors: 7
H-bond donors: 1
MR: 77.16
TPSA: 112.29

Lipophilicity

ILOGP: 1.80
XLOGP3: -0.17
WLOGP: 1.11

MLOGP:-0.19
Silicos ITLogP: -0.93
Consensus LogP:0.33

Water solubility

ESOL
LogS: -1.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.035500
Class: Very soluble

Ali
LogS: -1.73
Solubility(mg/ml): 5.780000
Solubility(mol/l): 0.018500
Class: Very soluble

SilicosIT
LogS: -2.29
Solubility(mg/ml): 1.610000
Solubility(mol/l): 0.005150
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.33

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.89

24690058

O=C(N1CCCC[C@H]1CNS(=O)(=O)C)Cc1c[nH]c2c1cccc2

Physiochemical Properties

Formula: C17H23N3O3S
Mol.Weight: 349.45
Heavy atoms: 24
Aromatic heavy atoms:9
Fraction Csp3: 0.47
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 98.38
TPSA: 90.65

Lipophilicity

ILOGP: 1.39
XLOGP3: 1.46
WLOGP: 2.34

MLOGP:0.72
Silicos ITLogP: 1.82
Consensus LogP:1.55

Water solubility

ESOL
LogS: -2.81
Solubility(mg/ml): 0.544000
Solubility(mol/l): 0.001560
Class: Soluble

Ali
LogS: -2.97
Solubility(mg/ml): 0.375000
Solubility(mol/l): 0.001070
Class: Soluble

SilicosIT
LogS: -4.86
Solubility(mg/ml): 0.004810
Solubility(mol/l): 0.000014
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.40

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.04

71991866

NC(=O)[C@H]1CC[C@@H](N(C1)S(=O)(=O)c1ccc(c2c1cccn2)C)C

Physiochemical Properties

Formula: C17H21N3O3S
Mol.Weight: 347.43
Heavy atoms: 24
Aromatic heavy atoms:10
Fraction Csp3: 0.41
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 96.25
TPSA: 101.74

Lipophilicity

ILOGP: 2.08
XLOGP3: 1.51
WLOGP: 2.52

MLOGP:0.95
Silicos ITLogP: 1.14
Consensus LogP:1.64

Water solubility

ESOL
LogS: -3.06
Solubility(mg/ml): 0.306000
Solubility(mol/l): 0.000880
Class: Soluble

Ali
LogS: -3.25
Solubility(mg/ml): 0.193000
Solubility(mol/l): 0.000556
Class: Soluble

SilicosIT
LogS: -4.22
Solubility(mg/ml): 0.021100
Solubility(mol/l): 0.000061
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.35

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.50

76017457

O=C(c1ccc2c(c1)CCCC2)N[C@@H]1CS(=O)(=O)c2c1cccc2

Physiochemical Properties

Formula: C19H19NO3S
Mol.Weight: 341.42
Heavy atoms: 24
Aromatic heavy atoms:12
Fraction Csp3: 0.32
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 92.34
TPSA: 71.62

Lipophilicity

ILOGP: 2.57
XLOGP3: 3.12
WLOGP: 3.58

MLOGP:3.03
Silicos ITLogP: 3.35
Consensus LogP:3.13

Water solubility

ESOL
LogS: -4.09
Solubility(mg/ml): 0.027500
Solubility(mol/l): 0.000081
Class: Moderately soluble

Ali
LogS: -4.29
Solubility(mg/ml): 0.017400
Solubility(mol/l): 0.000051
Class: Moderately soluble

SilicosIT
LogS: -6.24
Solubility(mg/ml): 0.000199
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.17

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.57

83395032

[O-]C(=O)C[C@@H]([NH3+])C(=O)NCc1cccc(n1)OC

Physiochemical Properties

Formula: C11H15N3O4
Mol.Weight: 253.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 7
H-bond acceptors: 5
H-bond donors: 2
MR: 61.72
TPSA: 118.99

Lipophilicity

ILOGP: 0.97
XLOGP3: -3.35
WLOGP: -2.69

MLOGP:-4.68
Silicos ITLogP: -0.05
Consensus LogP:-1.96

Water solubility

ESOL
LogS: 0.92
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.230000
Class: Highly soluble

Ali
LogS: 1.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.03
Solubility(mg/ml): 2.360000
Solubility(mol/l): 0.009310
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.22

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.56

69712606

Cc1ccc(c(c1)C(=O)CCC(=O)N1CCCS1(=O)=O)C

Physiochemical Properties

Formula: C15H19NO4S
Mol.Weight: 309.38
Heavy atoms: 21
Aromatic heavy atoms:6
Fraction Csp3: 0.47
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 0
MR: 84.46
TPSA: 79.90

Lipophilicity

ILOGP: 1.57
XLOGP3: 1.40
WLOGP: 2.53

MLOGP:0.85
Silicos ITLogP: 2.46
Consensus LogP:1.76

Water solubility

ESOL
LogS: -2.52
Solubility(mg/ml): 0.931000
Solubility(mol/l): 0.003010
Class: Soluble

Ali
LogS: -2.68
Solubility(mg/ml): 0.644000
Solubility(mol/l): 0.002080
Class: Soluble

SilicosIT
LogS: -3.96
Solubility(mg/ml): 0.034300
Solubility(mol/l): 0.000111
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.19

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.57

71914092

Cn1cc(nc1C)S(=O)(=O)NCCNc1ccc2c(n1)cccc2

Physiochemical Properties

Formula: C16H19N5O2S
Mol.Weight: 345.42
Heavy atoms: 24
Aromatic heavy atoms:15
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 93.29
TPSA: 97.29

Lipophilicity

ILOGP: 2.17
XLOGP3: 1.99
WLOGP: 2.56

MLOGP:0.47
Silicos ITLogP: 0.90
Consensus LogP:1.62

Water solubility

ESOL
LogS: -3.30
Solubility(mg/ml): 0.172000
Solubility(mol/l): 0.000499
Class: Soluble

Ali
LogS: -3.66
Solubility(mg/ml): 0.075700
Solubility(mol/l): 0.000219
Class: Soluble

SilicosIT
LogS: -5.81
Solubility(mg/ml): 0.000539
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.99

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.15

83496848

COc1cc(O)ccc1CNC(=O)[C@@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C12H16N2O5
Mol.Weight: 268.27
Heavy atoms: 19
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 7
H-bond acceptors: 5
H-bond donors: 3
MR: 65.95
TPSA: 126.33

Lipophilicity

ILOGP: 1.15
XLOGP3: -3.01
WLOGP: -2.38

MLOGP:-4.14
Silicos ITLogP: 0.03
Consensus LogP:-1.67

Water solubility

ESOL
LogS: 0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.180000
Class: Highly soluble

Ali
LogS: 0.92
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.310000
Class: Highly soluble

SilicosIT
LogS: -1.82
Solubility(mg/ml): 4.010000
Solubility(mol/l): 0.015000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.07

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.30

25043351

O=C(Nc1scc(n1)C(=O)C)CC[C@@H]1Cc2ccccc2NC1=O

Physiochemical Properties

Formula: C17H17N3O3S
Mol.Weight: 343.40
Heavy atoms: 24
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 95.86
TPSA: 116.40

Lipophilicity

ILOGP: 2.49
XLOGP3: 1.65
WLOGP: 2.11

MLOGP:0.95
Silicos ITLogP: 3.57
Consensus LogP:2.15

Water solubility

ESOL
LogS: -2.95
Solubility(mg/ml): 0.384000
Solubility(mol/l): 0.001120
Class: Soluble

Ali
LogS: -3.71
Solubility(mg/ml): 0.067300
Solubility(mol/l): 0.000196
Class: Soluble

SilicosIT
LogS: -5.46
Solubility(mg/ml): 0.001190
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -7.22

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.39

10434201

O=C(C[C@@H](C(=O)[O-])[NH2+]Cc1ccco1)Nc1ccc(cc1F)F

Physiochemical Properties

Formula: C15H14F2N2O4
Mol.Weight: 324.28
Heavy atoms: 23
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 8
H-bond acceptors: 6
H-bond donors: 2
MR: 75.73
TPSA: 98.98

Lipophilicity

ILOGP: 1.42
XLOGP3: -0.70
WLOGP: 0.27

MLOGP:-2.63
Silicos ITLogP: 2.31
Consensus LogP:0.13

Water solubility

ESOL
LogS: -1.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.058200
Class: Very soluble

Ali
LogS: -0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.125000
Class: Very soluble

SilicosIT
LogS: -4.95
Solubility(mg/ml): 0.003660
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.78

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.87

33498982

O=C(C[C@@H](C(=O)[O-])[NH2+]C1CCCC1)Nc1ccc(cc1Cl)Cl

Physiochemical Properties

Formula: C15H18Cl2N2O3
Mol.Weight: 345.22
Heavy atoms: 22
Aromatic heavy atoms:6
Fraction Csp3: 0.47
Rotatable bonds: 7
H-bond acceptors: 3
H-bond donors: 2
MR: 86.20
TPSA: 85.84

Lipophilicity

ILOGP: 2.29
XLOGP3: 1.03
WLOGP: 0.76

MLOGP:-1.37
Silicos ITLogP: 2.83
Consensus LogP:1.11

Water solubility

ESOL
LogS: -2.37
Solubility(mg/ml): 1.480000
Solubility(mol/l): 0.004270
Class: Soluble

Ali
LogS: -2.42
Solubility(mg/ml): 1.300000
Solubility(mol/l): 0.003780
Class: Soluble

SilicosIT
LogS: -4.63
Solubility(mg/ml): 0.008090
Solubility(mol/l): 0.000023
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.67

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.80

2442183

O=C([C@H]1CCCNC1=O)NCCNS(=O)(=O)c1ccc(cc1)C

Physiochemical Properties

Formula: C15H21N3O4S
Mol.Weight: 339.41
Heavy atoms: 23
Aromatic heavy atoms:6
Fraction Csp3: 0.47
Rotatable bonds: 7
H-bond acceptors: 5
H-bond donors: 3
MR: 88.76
TPSA: 112.75

Lipophilicity

ILOGP: 1.28
XLOGP3: 1.09
WLOGP: 0.62

MLOGP:-0.08
Silicos ITLogP: 0.75
Consensus LogP:0.73

Water solubility

ESOL
LogS: -2.36
Solubility(mg/ml): 1.470000
Solubility(mol/l): 0.004340
Class: Soluble

Ali
LogS: -3.05
Solubility(mg/ml): 0.302000
Solubility(mol/l): 0.000891
Class: Soluble

SilicosIT
LogS: -4.64
Solubility(mg/ml): 0.007830
Solubility(mol/l): 0.000023
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.60

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 0
Synthetic Accessibility: 3.06

9594209

O=c1cnc2c(n1Cc1cccc(c1)S(=O)(=O)N(C)C)cccc2

Physiochemical Properties

Formula: C17H17N3O3S
Mol.Weight: 343.40
Heavy atoms: 24
Aromatic heavy atoms:16
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 92.55
TPSA: 80.65

Lipophilicity

ILOGP: 2.38
XLOGP3: 1.53
WLOGP: 2.78

MLOGP:1.41
Silicos ITLogP: 1.34
Consensus LogP:1.89

Water solubility

ESOL
LogS: -3.16
Solubility(mg/ml): 0.236000
Solubility(mol/l): 0.000688
Class: Soluble

Ali
LogS: -2.83
Solubility(mg/ml): 0.505000
Solubility(mol/l): 0.001470
Class: Soluble

SilicosIT
LogS: -5.33
Solubility(mg/ml): 0.001600
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -7.31

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.63

42130447

CN(S(=O)(=O)c1ccc(o1)CSc1nnc(n1C)C1CC1)C

Physiochemical Properties

Formula: C13H18N4O3S2
Mol.Weight: 342.44
Heavy atoms: 22
Aromatic heavy atoms:10
Fraction Csp3: 0.54
Rotatable bonds: 6
H-bond acceptors: 6
H-bond donors: 0
MR: 83.02
TPSA: 114.91

Lipophilicity

ILOGP: 2.80
XLOGP3: 0.92
WLOGP: 2.69

MLOGP:0.07
Silicos ITLogP: 0.68
Consensus LogP:1.43

Water solubility

ESOL
LogS: -2.48
Solubility(mg/ml): 1.130000
Solubility(mol/l): 0.003290
Class: Soluble

Ali
LogS: -2.92
Solubility(mg/ml): 0.413000
Solubility(mol/l): 0.001210
Class: Soluble

SilicosIT
LogS: -3.27
Solubility(mg/ml): 0.183000
Solubility(mol/l): 0.000535
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.74

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.48

97147841

O=S1(=O)N=C(c2c1cccc2)NCCc1nnc2n1CCCC2

Physiochemical Properties

Formula: C15H17N5O2S
Mol.Weight: 331.39
Heavy atoms: 23
Aromatic heavy atoms:11
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 88.80
TPSA: 97.62

Lipophilicity

ILOGP: 1.57
XLOGP3: 0.70
WLOGP: 1.60

MLOGP:1.69
Silicos ITLogP: 1.69
Consensus LogP:1.45

Water solubility

ESOL
LogS: -2.43
Solubility(mg/ml): 1.240000
Solubility(mol/l): 0.003750
Class: Soluble

Ali
LogS: -2.33
Solubility(mg/ml): 1.560000
Solubility(mol/l): 0.004700
Class: Soluble

SilicosIT
LogS: -4.73
Solubility(mg/ml): 0.006200
Solubility(mol/l): 0.000019
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.82

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.41

33497906

O=C(Nc1cc(Cl)ccc1C)C[C@@H](C(=O)[O-])[NH2+]C1CCCC1

Physiochemical Properties

Formula: C16H21ClN2O3
Mol.Weight: 324.80
Heavy atoms: 22
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 7
H-bond acceptors: 3
H-bond donors: 2
MR: 86.15
TPSA: 85.84

Lipophilicity

ILOGP: 2.65
XLOGP3: 0.76
WLOGP: 0.41

MLOGP:-1.64
Silicos ITLogP: 2.69
Consensus LogP:0.97

Water solubility

ESOL
LogS: -2.07
Solubility(mg/ml): 2.750000
Solubility(mol/l): 0.008460
Class: Soluble

Ali
LogS: -2.14
Solubility(mg/ml): 2.340000
Solubility(mol/l): 0.007200
Class: Soluble

SilicosIT
LogS: -4.41
Solubility(mg/ml): 0.012500
Solubility(mol/l): 0.000039
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.74

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.78

67841022

O=C([C@H](NS(=O)(=O)C)C)NCCNc1nc2c(s1)cccc2

Physiochemical Properties

Formula: C13H18N4O3S2
Mol.Weight: 342.44
Heavy atoms: 22
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 8
H-bond acceptors: 5
H-bond donors: 3
MR: 87.73
TPSA: 136.81

Lipophilicity

ILOGP: 1.90
XLOGP3: 1.55
WLOGP: 1.65

MLOGP:-0.14
Silicos ITLogP: 1.25
Consensus LogP:1.24

Water solubility

ESOL
LogS: -2.71
Solubility(mg/ml): 0.661000
Solubility(mol/l): 0.001930
Class: Soluble

Ali
LogS: -4.03
Solubility(mg/ml): 0.031800
Solubility(mol/l): 0.000093
Class: Moderately soluble

SilicosIT
LogS: -4.60
Solubility(mg/ml): 0.008660
Solubility(mol/l): 0.000025
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.29

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.41

73386446

O=S1(=O)N=C(c2c1cccc2)NCCc1nnc2n1CCCCC2

Physiochemical Properties

Formula: C16H19N5O2S
Mol.Weight: 345.42
Heavy atoms: 24
Aromatic heavy atoms:11
Fraction Csp3: 0.44
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 93.61
TPSA: 97.62

Lipophilicity

ILOGP: 1.74
XLOGP3: 1.05
WLOGP: 1.99

MLOGP:1.94
Silicos ITLogP: 1.91
Consensus LogP:1.73

Water solubility

ESOL
LogS: -2.72
Solubility(mg/ml): 0.661000
Solubility(mol/l): 0.001910
Class: Soluble

Ali
LogS: -2.69
Solubility(mg/ml): 0.704000
Solubility(mol/l): 0.002040
Class: Soluble

SilicosIT
LogS: -5.00
Solubility(mg/ml): 0.003470
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.66

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.55

96147336

CCCCNC(=O)c1ncn2c1CN(C)S(=O)(=O)c1c2cccc1

Physiochemical Properties

Formula: C16H20N4O3S
Mol.Weight: 348.42
Heavy atoms: 24
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 93.74
TPSA: 92.68

Lipophilicity

ILOGP: 2.82
XLOGP3: 1.29
WLOGP: 2.08

MLOGP:0.59
Silicos ITLogP: 0.71
Consensus LogP:1.50

Water solubility

ESOL
LogS: -2.82
Solubility(mg/ml): 0.525000
Solubility(mol/l): 0.001510
Class: Soluble

Ali
LogS: -2.84
Solubility(mg/ml): 0.508000
Solubility(mol/l): 0.001460
Class: Soluble

SilicosIT
LogS: -4.41
Solubility(mg/ml): 0.013500
Solubility(mol/l): 0.000039
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -7.51

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.42

70730394

C=CCc1ccc(c(c1)OC)OC(=O)c1ccccc1S(=O)(=O)C

Physiochemical Properties

Formula: C18H18O5S
Mol.Weight: 346.40
Heavy atoms: 24
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 7
H-bond acceptors: 5
H-bond donors: 0
MR: 91.53
TPSA: 78.05

Lipophilicity

ILOGP: 2.86
XLOGP3: 3.61
WLOGP: 4.13

MLOGP:3.23
Silicos ITLogP: 3.56
Consensus LogP:3.48

Water solubility

ESOL
LogS: -4.17
Solubility(mg/ml): 0.023400
Solubility(mol/l): 0.000068
Class: Moderately soluble

Ali
LogS: -4.94
Solubility(mg/ml): 0.004010
Solubility(mol/l): 0.000012
Class: Moderately soluble

SilicosIT
LogS: -5.86
Solubility(mg/ml): 0.000480
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -5.85

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.84

88787037

COCCN(S(=O)(=O)N[C@H]1CCCn2c1nc(n2)CC)C

Physiochemical Properties

Formula: C12H23N5O3S
Mol.Weight: 317.41
Heavy atoms: 21
Aromatic heavy atoms:5
Fraction Csp3: 0.83
Rotatable bonds: 7
H-bond acceptors: 7
H-bond donors: 1
MR: 78.50
TPSA: 97.73

Lipophilicity

ILOGP: 1.92
XLOGP3: -0.01
WLOGP: 0.84

MLOGP:-0.10
Silicos ITLogP: -0.91
Consensus LogP:0.35

Water solubility

ESOL
LogS: -1.52
Solubility(mg/ml): 9.680000
Solubility(mol/l): 0.030500
Class: Very soluble

Ali
LogS: -1.59
Solubility(mg/ml): 8.100000
Solubility(mol/l): 0.025500
Class: Very soluble

SilicosIT
LogS: -2.33
Solubility(mg/ml): 1.490000
Solubility(mol/l): 0.004710
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.24

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 4.02

48751905

O=C(C1CC1)Nc1cc(ccc1F)N1CCCS1(=O)=O

Physiochemical Properties

Formula: C13H15FN2O3S
Mol.Weight: 298.33
Heavy atoms: 20
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 77.01
TPSA: 74.86

Lipophilicity

ILOGP: 1.78
XLOGP3: 0.93
WLOGP: 2.58

MLOGP:1.35
Silicos ITLogP: 1.42
Consensus LogP:1.61

Water solubility

ESOL
LogS: -2.23
Solubility(mg/ml): 1.740000
Solubility(mol/l): 0.005840
Class: Soluble

Ali
LogS: -2.09
Solubility(mg/ml): 2.430000
Solubility(mol/l): 0.008160
Class: Soluble

SilicosIT
LogS: -3.36
Solubility(mg/ml): 0.131000
Solubility(mol/l): 0.000439
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.46

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.76

20257790

[O-]C(=O)[C@H]1C[C@@H]2[C@H]([NH+]1S(=O)(=O)N(C)C)CCCC2

Physiochemical Properties

Formula: C11H20N2O4S
Mol.Weight: 276.35
Heavy atoms: 18
Aromatic heavy atoms:0
Fraction Csp3: 0.91
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 70.23
TPSA: 90.33

Lipophilicity

ILOGP: 1.78
XLOGP3: 0.89
WLOGP: -1.54

MLOGP:-2.75
Silicos ITLogP: -1.35
Consensus LogP:-0.59

Water solubility

ESOL
LogS: -1.92
Solubility(mg/ml): 3.350000
Solubility(mol/l): 0.012100
Class: Very soluble

Ali
LogS: -2.37
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.004250
Class: Soluble

SilicosIT
LogS: -0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.705000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.35

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.74

13582801

COc1ccc(cc1C(=O)Nc1ccccc1)N(S(=O)(=O)C)C

Physiochemical Properties

Formula: C16H18N2O4S
Mol.Weight: 334.39
Heavy atoms: 23
Aromatic heavy atoms:12
Fraction Csp3: 0.19
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 90.32
TPSA: 84.09

Lipophilicity

ILOGP: 2.20
XLOGP3: 1.88
WLOGP: 3.23

MLOGP:1.60
Silicos ITLogP: 1.12
Consensus LogP:2.01

Water solubility

ESOL
LogS: -3.09
Solubility(mg/ml): 0.273000
Solubility(mol/l): 0.000817
Class: Soluble

Ali
LogS: -3.27
Solubility(mg/ml): 0.180000
Solubility(mol/l): 0.000540
Class: Soluble

SilicosIT
LogS: -5.05
Solubility(mg/ml): 0.002990
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -7.00

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.38

73269711

N#Cc1ccccc1NC(=O)c1cccc(c1)N1CCCS1(=O)=O

Physiochemical Properties

Formula: C17H15N3O3S
Mol.Weight: 341.38
Heavy atoms: 24
Aromatic heavy atoms:12
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 94.17
TPSA: 98.65

Lipophilicity

ILOGP: 2.05
XLOGP3: 2.31
WLOGP: 2.86

MLOGP:1.11
Silicos ITLogP: 1.61
Consensus LogP:1.99

Water solubility

ESOL
LogS: -3.52
Solubility(mg/ml): 0.104000
Solubility(mol/l): 0.000303
Class: Soluble

Ali
LogS: -4.02
Solubility(mg/ml): 0.032600
Solubility(mol/l): 0.000096
Class: Moderately soluble

SilicosIT
LogS: -5.06
Solubility(mg/ml): 0.002980
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -6.74

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.85

90043386

CCCCS(=O)(=O)NCC(=O)Nc1ccc2c(c1)CCCN2C

Physiochemical Properties

Formula: C16H25N3O3S
Mol.Weight: 339.45
Heavy atoms: 23
Aromatic heavy atoms:6
Fraction Csp3: 0.56
Rotatable bonds: 8
H-bond acceptors: 4
H-bond donors: 2
MR: 96.55
TPSA: 86.89

Lipophilicity

ILOGP: 2.65
XLOGP3: 2.00
WLOGP: 2.24

MLOGP:0.91
Silicos ITLogP: 1.43
Consensus LogP:1.85

Water solubility

ESOL
LogS: -2.87
Solubility(mg/ml): 0.458000
Solubility(mol/l): 0.001350
Class: Soluble

Ali
LogS: -3.45
Solubility(mg/ml): 0.120000
Solubility(mol/l): 0.000354
Class: Soluble

SilicosIT
LogS: -4.90
Solubility(mg/ml): 0.004250
Solubility(mol/l): 0.000013
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.95

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.98

86031128

O=C(C(NS(=O)(=O)C)(C)C)OCc1cc2c([nH]1)cccc2Cl

Physiochemical Properties

Formula: C14H17ClN2O4S
Mol.Weight: 344.81
Heavy atoms: 22
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 85.40
TPSA: 96.64

Lipophilicity

ILOGP: 1.90
XLOGP3: 2.13
WLOGP: 3.12

MLOGP:0.91
Silicos ITLogP: 2.25
Consensus LogP:2.06

Water solubility

ESOL
LogS: -3.23
Solubility(mg/ml): 0.205000
Solubility(mol/l): 0.000594
Class: Soluble

Ali
LogS: -3.79
Solubility(mg/ml): 0.055800
Solubility(mol/l): 0.000162
Class: Soluble

SilicosIT
LogS: -5.14
Solubility(mg/ml): 0.002470
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.89

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.69

40520585

CCN(S(=O)(=O)c1ccc(c2c1cccn2)C)CC(=O)NC

Physiochemical Properties

Formula: C15H19N3O3S
Mol.Weight: 321.39
Heavy atoms: 22
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 1
MR: 84.93
TPSA: 87.75

Lipophilicity

ILOGP: 2.04
XLOGP3: 1.41
WLOGP: 2.38

MLOGP:0.46
Silicos ITLogP: 1.22
Consensus LogP:1.50

Water solubility

ESOL
LogS: -2.66
Solubility(mg/ml): 0.701000
Solubility(mol/l): 0.002180
Class: Soluble

Ali
LogS: -2.86
Solubility(mg/ml): 0.447000
Solubility(mol/l): 0.001390
Class: Soluble

SilicosIT
LogS: -4.91
Solubility(mg/ml): 0.003940
Solubility(mol/l): 0.000012
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.26

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.67

69633612

Clc1ccccc1CCS(=O)(=O)c1nncn1C

Physiochemical Properties

Formula: C11H12ClN3O2S
Mol.Weight: 285.75
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 68.68
TPSA: 73.23

Lipophilicity

ILOGP: 2.25
XLOGP3: 1.58
WLOGP: 2.57

MLOGP:1.37
Silicos ITLogP: 1.56
Consensus LogP:1.87

Water solubility

ESOL
LogS: -2.80
Solubility(mg/ml): 0.458000
Solubility(mol/l): 0.001600
Class: Soluble

Ali
LogS: -2.73
Solubility(mg/ml): 0.534000
Solubility(mol/l): 0.001870
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.014700
Solubility(mol/l): 0.000052
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.92

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.73

88787151

CCc1nn2c(n1)[C@H](CCC2)NS(=O)(=O)N1C[C@H](C)O[C@@H](C1)C

Physiochemical Properties

Formula: C14H25N5O3S
Mol.Weight: 343.45
Heavy atoms: 23
Aromatic heavy atoms:5
Fraction Csp3: 0.86
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 1
MR: 89.91
TPSA: 97.73

Lipophilicity

ILOGP: 2.72
XLOGP3: 0.63
WLOGP: 0.99

MLOGP:0.43
Silicos ITLogP: -0.71
Consensus LogP:0.81

Water solubility

ESOL
LogS: -2.26
Solubility(mg/ml): 1.870000
Solubility(mol/l): 0.005460
Class: Soluble

Ali
LogS: -2.26
Solubility(mg/ml): 1.900000
Solubility(mol/l): 0.005530
Class: Soluble

SilicosIT
LogS: -2.15
Solubility(mg/ml): 2.430000
Solubility(mol/l): 0.007080
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.95

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 4.60

83462699

COc1cccc(n1)c1nnc(o1)[C@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C11H12N4O4
Mol.Weight: 264.24
Heavy atoms: 19
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 7
H-bond donors: 1
MR: 62.40
TPSA: 128.81

Lipophilicity

ILOGP: 1.38
XLOGP3: -3.17
WLOGP: -1.76

MLOGP:-4.10
Silicos ITLogP: 0.42
Consensus LogP:-1.45

Water solubility

ESOL
LogS: 0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.630000
Class: Highly soluble

Ali
LogS: 1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.61
Solubility(mg/ml): 0.650000
Solubility(mol/l): 0.002460
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.16

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.32

81002029

Cn1c(nc2c1cccc2)CN(c1ccccc1S(=O)(=O)C)C

Physiochemical Properties

Formula: C17H19N3O2S
Mol.Weight: 329.42
Heavy atoms: 23
Aromatic heavy atoms:15
Fraction Csp3: 0.24
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 0
MR: 92.78
TPSA: 63.58

Lipophilicity

ILOGP: 1.63
XLOGP3: 2.33
WLOGP: 3.54

MLOGP:2.19
Silicos ITLogP: 1.78
Consensus LogP:2.29

Water solubility

ESOL
LogS: -3.57
Solubility(mg/ml): 0.088900
Solubility(mol/l): 0.000270
Class: Soluble

Ali
LogS: -3.30
Solubility(mg/ml): 0.164000
Solubility(mol/l): 0.000496
Class: Soluble

SilicosIT
LogS: -5.40
Solubility(mg/ml): 0.001300
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -6.66

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.76

71747085

[O-]C(=O)[C@@H]1[NH2+]CCN(C1)S(=O)(=O)c1c(C)cc(c2c1non2)C

Physiochemical Properties

Formula: C13H16N4O5S
Mol.Weight: 340.35
Heavy atoms: 23
Aromatic heavy atoms:9
Fraction Csp3: 0.46
Rotatable bonds: 3
H-bond acceptors: 8
H-bond donors: 1
MR: 86.26
TPSA: 141.42

Lipophilicity

ILOGP: 1.84
XLOGP3: -2.25
WLOGP: -2.15

MLOGP:-3.77
Silicos ITLogP: -0.27
Consensus LogP:-1.32

Water solubility

ESOL
LogS: -0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.238000
Class: Very soluble

Ali
LogS: -0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.651000
Class: Very soluble

SilicosIT
LogS: -2.85
Solubility(mg/ml): 0.482000
Solubility(mol/l): 0.001420
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.97

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.67

64348022

O=C(c1ccc(c(c1)C)C)Nc1n[n-]c(n1)S(=O)(=O)C

Physiochemical Properties

Formula: C12H13N4O3S
Mol.Weight: 293.32
Heavy atoms: 20
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 72.59
TPSA: 110.29

Lipophilicity

ILOGP: 1.08
XLOGP3: 1.46
WLOGP: 1.60

MLOGP:0.76
Silicos ITLogP: 1.36
Consensus LogP:1.25

Water solubility

ESOL
LogS: -2.72
Solubility(mg/ml): 0.557000
Solubility(mol/l): 0.001900
Class: Soluble

Ali
LogS: -3.38
Solubility(mg/ml): 0.122000
Solubility(mol/l): 0.000415
Class: Soluble

SilicosIT
LogS: -4.46
Solubility(mg/ml): 0.010200
Solubility(mol/l): 0.000035
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.05

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.47

47943360

CC(N(C(=O)CS(=O)(=O)c1nccn1C)Cc1ccccc1)C

Physiochemical Properties

Formula: C16H21N3O3S
Mol.Weight: 335.42
Heavy atoms: 23
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 7
H-bond acceptors: 4
H-bond donors: 0
MR: 88.20
TPSA: 80.65

Lipophilicity

ILOGP: 2.63
XLOGP3: 1.41
WLOGP: 2.56

MLOGP:0.85
Silicos ITLogP: 1.12
Consensus LogP:1.71

Water solubility

ESOL
LogS: -2.70
Solubility(mg/ml): 0.670000
Solubility(mol/l): 0.002000
Class: Soluble

Ali
LogS: -2.71
Solubility(mg/ml): 0.657000
Solubility(mol/l): 0.001960
Class: Soluble

SilicosIT
LogS: -4.13
Solubility(mg/ml): 0.025000
Solubility(mol/l): 0.000075
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -7.34

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.49

96123571

CO[C@](c1ccccc1F)(CNS(=O)(=O)c1c(C)noc1C)C

Physiochemical Properties

Formula: C15H19FN2O4S
Mol.Weight: 342.39
Heavy atoms: 23
Aromatic heavy atoms:11
Fraction Csp3: 0.40
Rotatable bonds: 6
H-bond acceptors: 7
H-bond donors: 1
MR: 82.16
TPSA: 89.81

Lipophilicity

ILOGP: 2.51
XLOGP3: 1.81
WLOGP: 3.66

MLOGP:1.07
Silicos ITLogP: 2.50
Consensus LogP:2.31

Water solubility

ESOL
LogS: -3.06
Solubility(mg/ml): 0.298000
Solubility(mol/l): 0.000869
Class: Soluble

Ali
LogS: -3.32
Solubility(mg/ml): 0.166000
Solubility(mol/l): 0.000484
Class: Soluble

SilicosIT
LogS: -5.72
Solubility(mg/ml): 0.000652
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -7.10

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.86

24893549

CNS(=O)(=O)c1ccc(o1)C(=O)Nc1cccc(c1)c1[nH]ncc1

Physiochemical Properties

Formula: C15H14N4O4S
Mol.Weight: 346.36
Heavy atoms: 24
Aromatic heavy atoms:16
Fraction Csp3: 0.07
Rotatable bonds: 6
H-bond acceptors: 6
H-bond donors: 3
MR: 86.40
TPSA: 125.47

Lipophilicity

ILOGP: 1.30
XLOGP3: 1.41
WLOGP: 2.72

MLOGP:-0.23
Silicos ITLogP: 1.09
Consensus LogP:1.26

Water solubility

ESOL
LogS: -2.97
Solubility(mg/ml): 0.369000
Solubility(mol/l): 0.001060
Class: Soluble

Ali
LogS: -3.65
Solubility(mg/ml): 0.077700
Solubility(mol/l): 0.000224
Class: Soluble

SilicosIT
LogS: -5.81
Solubility(mg/ml): 0.000535
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -7.41

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.92

95078173

[O-]C(=O)[C@@H]1[NH2+]CCN(C1)C1=NS(=O)(=O)c2c1cccc2

Physiochemical Properties

Formula: C12H13N3O4S
Mol.Weight: 295.31
Heavy atoms: 20
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 1
MR: 80.83
TPSA: 114.86

Lipophilicity

ILOGP: 0.99
XLOGP3: -2.64
WLOGP: -2.93

MLOGP:-3.48
Silicos ITLogP: 0.09
Consensus LogP:-1.59

Water solubility

ESOL
LogS: -0.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.798000
Class: Very soluble

Ali
LogS: 0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.970000
Class: Highly soluble

SilicosIT
LogS: -2.26
Solubility(mg/ml): 1.620000
Solubility(mol/l): 0.005500
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.98

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.56

87478478

CNS(=O)(=O)c1ccc(o1)C(=O)NCC1(CCCC1)CC(C)C

Physiochemical Properties

Formula: C16H26N2O4S
Mol.Weight: 342.45
Heavy atoms: 23
Aromatic heavy atoms:5
Fraction Csp3: 0.69
Rotatable bonds: 8
H-bond acceptors: 5
H-bond donors: 2
MR: 88.49
TPSA: 96.79

Lipophilicity

ILOGP: 2.95
XLOGP3: 3.27
WLOGP: 3.60

MLOGP:0.95
Silicos ITLogP: 2.22
Consensus LogP:2.60

Water solubility

ESOL
LogS: -3.66
Solubility(mg/ml): 0.075600
Solubility(mol/l): 0.000221
Class: Soluble

Ali
LogS: -4.98
Solubility(mg/ml): 0.003610
Solubility(mol/l): 0.000011
Class: Moderately soluble

SilicosIT
LogS: -4.95
Solubility(mg/ml): 0.003830
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -6.07

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.32

72846782

COc1ccccc1c1noc(n1)[C@@H](NS(=O)(=O)CC)C

Physiochemical Properties

Formula: C13H17N3O4S
Mol.Weight: 311.36
Heavy atoms: 21
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 7
H-bond donors: 1
MR: 77.38
TPSA: 102.70

Lipophilicity

ILOGP: 2.26
XLOGP3: 1.48
WLOGP: 2.50

MLOGP:0.03
Silicos ITLogP: 1.30
Consensus LogP:1.51

Water solubility

ESOL
LogS: -2.69
Solubility(mg/ml): 0.629000
Solubility(mol/l): 0.002020
Class: Soluble

Ali
LogS: -3.24
Solubility(mg/ml): 0.178000
Solubility(mol/l): 0.000571
Class: Soluble

SilicosIT
LogS: -4.70
Solubility(mg/ml): 0.006210
Solubility(mol/l): 0.000020
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.15

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.65

24452199

O=C(C(C)C)Nc1cccc(c1)CNS(=O)(=O)N1CCCCC1

Physiochemical Properties

Formula: C16H25N3O3S
Mol.Weight: 339.45
Heavy atoms: 23
Aromatic heavy atoms:6
Fraction Csp3: 0.56
Rotatable bonds: 7
H-bond acceptors: 5
H-bond donors: 2
MR: 95.83
TPSA: 86.89

Lipophilicity

ILOGP: 2.93
XLOGP3: 1.80
WLOGP: 2.46

MLOGP:1.86
Silicos ITLogP: 1.10
Consensus LogP:2.03

Water solubility

ESOL
LogS: -2.81
Solubility(mg/ml): 0.526000
Solubility(mol/l): 0.001550
Class: Soluble

Ali
LogS: -3.24
Solubility(mg/ml): 0.194000
Solubility(mol/l): 0.000570
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.017200
Solubility(mol/l): 0.000051
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.09

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.60

30990728

O=C(/N=c/1\sccn1C)CNC1=NS(=O)(=O)c2c1cccc2

Physiochemical Properties

Formula: C13H12N4O3S2
Mol.Weight: 336.39
Heavy atoms: 22
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 85.28
TPSA: 129.51

Lipophilicity

ILOGP: 1.99
XLOGP3: 0.79
WLOGP: 0.95

MLOGP:1.03
Silicos ITLogP: 2.37
Consensus LogP:1.43

Water solubility

ESOL
LogS: -2.53
Solubility(mg/ml): 0.994000
Solubility(mol/l): 0.002960
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.273000
Solubility(mol/l): 0.000812
Class: Soluble

SilicosIT
LogS: -4.03
Solubility(mg/ml): 0.031400
Solubility(mol/l): 0.000093
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.79

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.37

14236154

CCS(=O)(=O)Nc1ccn(n1)Cc1cccc2c1cccc2

Physiochemical Properties

Formula: C16H17N3O2S
Mol.Weight: 315.39
Heavy atoms: 22
Aromatic heavy atoms:15
Fraction Csp3: 0.19
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 88.56
TPSA: 72.37

Lipophilicity

ILOGP: 1.95
XLOGP3: 2.74
WLOGP: 3.74

MLOGP:1.96
Silicos ITLogP: 1.71
Consensus LogP:2.42

Water solubility

ESOL
LogS: -3.70
Solubility(mg/ml): 0.063500
Solubility(mol/l): 0.000201
Class: Soluble

Ali
LogS: -3.91
Solubility(mg/ml): 0.038400
Solubility(mol/l): 0.000122
Class: Soluble

SilicosIT
LogS: -5.76
Solubility(mg/ml): 0.000551
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -6.28

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.81

91391437

COCCN1CCC[C@]2(C1=O)CCN(C2)C(=O)CNS(=O)(=O)C

Physiochemical Properties

Formula: C14H25N3O5S
Mol.Weight: 347.43
Heavy atoms: 23
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 7
H-bond acceptors: 6
H-bond donors: 1
MR: 91.80
TPSA: 104.40

Lipophilicity

ILOGP: 1.82
XLOGP3: -1.38
WLOGP: -0.66

MLOGP:-1.15
Silicos ITLogP: -0.35
Consensus LogP:-0.34

Water solubility

ESOL
LogS: -0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.217000
Class: Very soluble

Ali
LogS: -0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.488000
Class: Very soluble

SilicosIT
LogS: -2.27
Solubility(mg/ml): 1.880000
Solubility(mol/l): 0.005420
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.40

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.80

88787153

CCc1nn2c(n1)[C@H](CCC2)NS(=O)(=O)N1C[C@@H](C)O[C@@H](C1)C

Physiochemical Properties

Formula: C14H25N5O3S
Mol.Weight: 343.45
Heavy atoms: 23
Aromatic heavy atoms:5
Fraction Csp3: 0.86
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 1
MR: 89.91
TPSA: 97.73

Lipophilicity

ILOGP: 2.44
XLOGP3: 0.63
WLOGP: 0.99

MLOGP:0.43
Silicos ITLogP: -0.71
Consensus LogP:0.76

Water solubility

ESOL
LogS: -2.26
Solubility(mg/ml): 1.870000
Solubility(mol/l): 0.005460
Class: Soluble

Ali
LogS: -2.26
Solubility(mg/ml): 1.900000
Solubility(mol/l): 0.005530
Class: Soluble

SilicosIT
LogS: -2.15
Solubility(mg/ml): 2.430000
Solubility(mol/l): 0.007080
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.95

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 4.60

96266111

CCN(C(=O)c1ncn2c1CN(C)S(=O)(=O)c1c2cccc1)C

Physiochemical Properties

Formula: C15H18N4O3S
Mol.Weight: 334.39
Heavy atoms: 23
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 0
MR: 89.03
TPSA: 83.89

Lipophilicity

ILOGP: 1.93
XLOGP3: 0.59
WLOGP: 1.65

MLOGP:0.34
Silicos ITLogP: -0.12
Consensus LogP:0.88

Water solubility

ESOL
LogS: -2.44
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.003620
Class: Soluble

Ali
LogS: -1.93
Solubility(mg/ml): 3.970000
Solubility(mol/l): 0.011900
Class: Very soluble

SilicosIT
LogS: -3.28
Solubility(mg/ml): 0.174000
Solubility(mol/l): 0.000521
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.92

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.38

91475783

C=CC[C@@]1(CCC[NH+](C1)Cc1c(C)nc2n1ccs2)C(=O)[O-]

Physiochemical Properties

Formula: C16H21N3O2S
Mol.Weight: 319.42
Heavy atoms: 22
Aromatic heavy atoms:8
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 91.02
TPSA: 90.11

Lipophilicity

ILOGP: 2.48
XLOGP3: 0.80
WLOGP: -0.34

MLOGP:-2.00
Silicos ITLogP: 3.14
Consensus LogP:0.82

Water solubility

ESOL
LogS: -2.26
Solubility(mg/ml): 1.740000
Solubility(mol/l): 0.005450
Class: Soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.700000
Solubility(mol/l): 0.005330
Class: Soluble

SilicosIT
LogS: -3.06
Solubility(mg/ml): 0.276000
Solubility(mol/l): 0.000863
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.68

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 0
Synthetic Accessibility: 3.59

4174481

O=C([C@H](Sc1nncn1C)C)Nc1nnc(s1)c1ccccc1

Physiochemical Properties

Formula: C14H14N6OS2
Mol.Weight: 346.43
Heavy atoms: 23
Aromatic heavy atoms:16
Fraction Csp3: 0.21
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 1
MR: 90.55
TPSA: 139.13

Lipophilicity

ILOGP: 1.95
XLOGP3: 2.02
WLOGP: 2.26

MLOGP:1.67
Silicos ITLogP: 2.28
Consensus LogP:2.04

Water solubility

ESOL
LogS: -3.38
Solubility(mg/ml): 0.145000
Solubility(mol/l): 0.000418
Class: Soluble

Ali
LogS: -4.57
Solubility(mg/ml): 0.009340
Solubility(mol/l): 0.000027
Class: Moderately soluble

SilicosIT
LogS: -4.49
Solubility(mg/ml): 0.011100
Solubility(mol/l): 0.000032
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.98

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.69

55185515

Fc1cccc(c1)NC(=O)c1cc(ccc1O)[N-]S(=O)(=O)C

Physiochemical Properties

Formula: C14H12FN2O4S
Mol.Weight: 323.32
Heavy atoms: 22
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 2
MR: 80.48
TPSA: 91.85

Lipophilicity

ILOGP: 1.23
XLOGP3: 2.49
WLOGP: 4.06

MLOGP:2.31
Silicos ITLogP: 1.08
Consensus LogP:2.23

Water solubility

ESOL
LogS: -3.49
Solubility(mg/ml): 0.105000
Solubility(mol/l): 0.000326
Class: Soluble

Ali
LogS: -4.06
Solubility(mg/ml): 0.027900
Solubility(mol/l): 0.000086
Class: Moderately soluble

SilicosIT
LogS: -4.96
Solubility(mg/ml): 0.003550
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.50

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.11

33327117

COc1ccc(cc1)CCNS(=O)(=O)c1cnc([nH]c1=O)[O-]

Physiochemical Properties

Formula: C13H14N3O5S
Mol.Weight: 324.33
Heavy atoms: 22
Aromatic heavy atoms:12
Fraction Csp3: 0.23
Rotatable bonds: 6
H-bond acceptors: 7
H-bond donors: 2
MR: 76.67
TPSA: 132.59

Lipophilicity

ILOGP: 1.37
XLOGP3: 1.01
WLOGP: 1.52

MLOGP:-0.60
Silicos ITLogP: 0.88
Consensus LogP:0.84

Water solubility

ESOL
LogS: -2.49
Solubility(mg/ml): 1.040000
Solubility(mol/l): 0.003200
Class: Soluble

Ali
LogS: -3.38
Solubility(mg/ml): 0.134000
Solubility(mol/l): 0.000413
Class: Soluble

SilicosIT
LogS: -4.39
Solubility(mg/ml): 0.013200
Solubility(mol/l): 0.000041
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.56

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 1
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.62

4280098

OCC[NH2+][C@H](C(=O)[O-])CC(=O)Nc1cccc2c1cccc2

Physiochemical Properties

Formula: C16H18N2O4
Mol.Weight: 302.33
Heavy atoms: 22
Aromatic heavy atoms:10
Fraction Csp3: 0.25
Rotatable bonds: 8
H-bond acceptors: 4
H-bond donors: 3
MR: 82.54
TPSA: 106.07

Lipophilicity

ILOGP: 1.43
XLOGP3: -0.93
WLOGP: -1.35

MLOGP:-2.77
Silicos ITLogP: 1.40
Consensus LogP:-0.44

Water solubility

ESOL
LogS: -0.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.116000
Class: Very soluble

Ali
LogS: -0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.154000
Class: Very soluble

SilicosIT
LogS: -4.17
Solubility(mg/ml): 0.020200
Solubility(mol/l): 0.000067
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.80

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.60

37731436

[O-]C(=O)c1cn[nH]c1S(=O)(=O)[N-]c1nccs1

Physiochemical Properties

Formula: C7H4N4O4S2
Mol.Weight: 272.26
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.00
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 1
MR: 55.97
TPSA: 152.46

Lipophilicity

ILOGP: 0.01
XLOGP3: -0.04
WLOGP: 0.70

MLOGP:-0.70
Silicos ITLogP: 0.26
Consensus LogP:0.05

Water solubility

ESOL
LogS: -1.67
Solubility(mg/ml): 5.770000
Solubility(mol/l): 0.021200
Class: Very soluble

Ali
LogS: -2.71
Solubility(mg/ml): 0.529000
Solubility(mol/l): 0.001940
Class: Soluble

SilicosIT
LogS: -2.00
Solubility(mg/ml): 2.720000
Solubility(mol/l): 0.010000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.99

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 1
Egan: 1
Muegge: 1
Bioavalability Score: 0.11

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.92

43256978

Cc1csc(n1)NC(=O)N1CCC[C@@H](C1)C(=O)Nc1ccccc1

Physiochemical Properties

Formula: C17H20N4O2S
Mol.Weight: 344.43
Heavy atoms: 24
Aromatic heavy atoms:11
Fraction Csp3: 0.35
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 99.54
TPSA: 102.57

Lipophilicity

ILOGP: 2.32
XLOGP3: 2.20
WLOGP: 2.57

MLOGP:1.84
Silicos ITLogP: 2.48
Consensus LogP:2.28

Water solubility

ESOL
LogS: -3.30
Solubility(mg/ml): 0.171000
Solubility(mol/l): 0.000496
Class: Soluble

Ali
LogS: -3.99
Solubility(mg/ml): 0.035400
Solubility(mol/l): 0.000103
Class: Soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.007570
Solubility(mol/l): 0.000022
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -6.84

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.38

2886773

O=C(N1CCCC1)CCNS(=O)(=O)c1ccc(cc1)Cl

Physiochemical Properties

Formula: C13H17ClN2O3S
Mol.Weight: 316.80
Heavy atoms: 20
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 81.09
TPSA: 74.86

Lipophilicity

ILOGP: 2.39
XLOGP3: 1.43
WLOGP: 2.33

MLOGP:1.21
Silicos ITLogP: 1.55
Consensus LogP:1.78

Water solubility

ESOL
LogS: -2.53
Solubility(mg/ml): 0.933000
Solubility(mol/l): 0.002940
Class: Soluble

Ali
LogS: -2.61
Solubility(mg/ml): 0.783000
Solubility(mol/l): 0.002470
Class: Soluble

SilicosIT
LogS: -4.17
Solubility(mg/ml): 0.021200
Solubility(mol/l): 0.000067
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.22

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.54

37731794

Cc1cc[nH]/c(=N\S(=O)(=O)c2[nH+][nH]cc2C(=O)[O-])/c1

Physiochemical Properties

Formula: C10H10N4O4S
Mol.Weight: 282.28
Heavy atoms: 19
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 3
MR: 63.05
TPSA: 140.73

Lipophilicity

ILOGP: 0.71
XLOGP3: -0.32
WLOGP: -0.80

MLOGP:-0.13
Silicos ITLogP: 1.03
Consensus LogP:0.10

Water solubility

ESOL
LogS: -1.62
Solubility(mg/ml): 6.790000
Solubility(mol/l): 0.024000
Class: Very soluble

Ali
LogS: -2.17
Solubility(mg/ml): 1.890000
Solubility(mol/l): 0.006690
Class: Soluble

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.217000
Solubility(mol/l): 0.000767
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.25

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.14

37795385

O=C(Nc1ccc(c2c1cccn2)Cl)CCC(=O)[O-]

Physiochemical Properties

Formula: C13H10ClN2O3
Mol.Weight: 277.68
Heavy atoms: 19
Aromatic heavy atoms:10
Fraction Csp3: 0.15
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 70.51
TPSA: 82.12

Lipophilicity

ILOGP: 1.48
XLOGP3: 1.43
WLOGP: 1.17

MLOGP:1.36
Silicos ITLogP: 2.27
Consensus LogP:1.54

Water solubility

ESOL
LogS: -2.52
Solubility(mg/ml): 0.835000
Solubility(mol/l): 0.003010
Class: Soluble

Ali
LogS: -2.76
Solubility(mg/ml): 0.483000
Solubility(mol/l): 0.001740
Class: Soluble

SilicosIT
LogS: -4.50
Solubility(mg/ml): 0.008820
Solubility(mol/l): 0.000032
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.98

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 1.76

58342056

CC(N(S(=O)(=O)c1cccc2c1cccn2)Cc1cccnc1)C

Physiochemical Properties

Formula: C18H19N3O2S
Mol.Weight: 341.43
Heavy atoms: 24
Aromatic heavy atoms:16
Fraction Csp3: 0.22
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 94.44
TPSA: 71.54

Lipophilicity

ILOGP: 2.44
XLOGP3: 2.56
WLOGP: 4.16

MLOGP:1.45
Silicos ITLogP: 2.32
Consensus LogP:2.59

Water solubility

ESOL
LogS: -3.73
Solubility(mg/ml): 0.063100
Solubility(mol/l): 0.000185
Class: Soluble

Ali
LogS: -3.71
Solubility(mg/ml): 0.066600
Solubility(mol/l): 0.000195
Class: Soluble

SilicosIT
LogS: -6.30
Solubility(mg/ml): 0.000171
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.57

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.73

65386992

COC(=O)c1nn2c(c1)CN(CC2)C(=O)[C@@H](NS(=O)(=O)C)C

Physiochemical Properties

Formula: C12H18N4O5S
Mol.Weight: 330.36
Heavy atoms: 22
Aromatic heavy atoms:5
Fraction Csp3: 0.58
Rotatable bonds: 6
H-bond acceptors: 7
H-bond donors: 1
MR: 80.43
TPSA: 118.98

Lipophilicity

ILOGP: 1.58
XLOGP3: -1.01
WLOGP: -0.50

MLOGP:-1.18
Silicos ITLogP: -1.29
Consensus LogP:-0.48

Water solubility

ESOL
LogS: -1.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.094600
Class: Very soluble

Ali
LogS: -1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.099600
Class: Very soluble

SilicosIT
LogS: -1.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.042200
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.03

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.45

32355850

O=C(c1cc2C(=O)CCCc2[nH]c1=O)NCCCNS(=O)(=O)C

Physiochemical Properties

Formula: C14H19N3O5S
Mol.Weight: 341.38
Heavy atoms: 23
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 7
H-bond acceptors: 6
H-bond donors: 3
MR: 84.10
TPSA: 133.58

Lipophilicity

ILOGP: 1.19
XLOGP3: -0.47
WLOGP: 0.64

MLOGP:-0.80
Silicos ITLogP: 1.37
Consensus LogP:0.39

Water solubility

ESOL
LogS: -1.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.040600
Class: Very soluble

Ali
LogS: -1.87
Solubility(mg/ml): 4.620000
Solubility(mol/l): 0.013500
Class: Very soluble

SilicosIT
LogS: -4.47
Solubility(mg/ml): 0.011400
Solubility(mol/l): 0.000034
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.72

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.84

15201275

O=C([C@H]1COc2c(C1)cccc2)Nc1scc(n1)C(=O)C

Physiochemical Properties

Formula: C15H14N2O3S
Mol.Weight: 302.35
Heavy atoms: 21
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 80.29
TPSA: 96.53

Lipophilicity

ILOGP: 2.41
XLOGP3: 2.15
WLOGP: 2.34

MLOGP:0.95
Silicos ITLogP: 3.44
Consensus LogP:2.26

Water solubility

ESOL
LogS: -3.19
Solubility(mg/ml): 0.194000
Solubility(mol/l): 0.000642
Class: Soluble

Ali
LogS: -3.81
Solubility(mg/ml): 0.046900
Solubility(mol/l): 0.000155
Class: Soluble

SilicosIT
LogS: -4.48
Solubility(mg/ml): 0.010100
Solubility(mol/l): 0.000033
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -6.62

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.31

8610229

[O-]C(=O)CCn1ccc2c1ccc(c2)S(=O)(=O)N1CCCCC1

Physiochemical Properties

Formula: C16H19N2O4S
Mol.Weight: 335.40
Heavy atoms: 23
Aromatic heavy atoms:9
Fraction Csp3: 0.44
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 89.66
TPSA: 90.82

Lipophilicity

ILOGP: 2.23
XLOGP3: 1.43
WLOGP: 1.66

MLOGP:1.16
Silicos ITLogP: 0.98
Consensus LogP:1.49

Water solubility

ESOL
LogS: -2.78
Solubility(mg/ml): 0.557000
Solubility(mol/l): 0.001660
Class: Soluble

Ali
LogS: -2.94
Solubility(mg/ml): 0.383000
Solubility(mol/l): 0.001140
Class: Soluble

SilicosIT
LogS: -3.26
Solubility(mg/ml): 0.184000
Solubility(mol/l): 0.000550
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.33

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.44

39880587

C[C@H](C[NH2+][C@H](C(=O)[O-])CC(=O)Nc1ccccc1O)O

Physiochemical Properties

Formula: C13H18N2O5
Mol.Weight: 282.29
Heavy atoms: 20
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 8
H-bond acceptors: 5
H-bond donors: 4
MR: 71.86
TPSA: 126.30

Lipophilicity

ILOGP: 1.44
XLOGP3: -2.10
WLOGP: -2.41

MLOGP:-3.87
Silicos ITLogP: 0.04
Consensus LogP:-1.38

Water solubility

ESOL
LogS: 0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.090000
Class: Highly soluble

Ali
LogS: -0.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.946000
Class: Very soluble

SilicosIT
LogS: -1.96
Solubility(mg/ml): 3.070000
Solubility(mol/l): 0.010900
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.51

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.89

95938226

CCOc1ccnc2c1c(cn2S(=O)(=O)c1ccccc1)C(=O)C

Physiochemical Properties

Formula: C17H16N2O4S
Mol.Weight: 344.38
Heavy atoms: 24
Aromatic heavy atoms:15
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 90.30
TPSA: 86.64

Lipophilicity

ILOGP: 2.44
XLOGP3: 2.51
WLOGP: 3.96

MLOGP:2.39
Silicos ITLogP: 2.09
Consensus LogP:2.68

Water solubility

ESOL
LogS: -3.69
Solubility(mg/ml): 0.070500
Solubility(mol/l): 0.000205
Class: Soluble

Ali
LogS: -3.98
Solubility(mg/ml): 0.036500
Solubility(mol/l): 0.000106
Class: Soluble

SilicosIT
LogS: -5.36
Solubility(mg/ml): 0.001500
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -6.62

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.00

10186460

[O-]C(=O)[C@@H]([NH2+]CC=C)CC(=O)Nc1cc(Cl)ccc1O

Physiochemical Properties

Formula: C13H15ClN2O4
Mol.Weight: 298.72
Heavy atoms: 20
Aromatic heavy atoms:6
Fraction Csp3: 0.23
Rotatable bonds: 8
H-bond acceptors: 4
H-bond donors: 3
MR: 75.24
TPSA: 106.07

Lipophilicity

ILOGP: 1.76
XLOGP3: -0.58
WLOGP: -0.95

MLOGP:-2.62
Silicos ITLogP: 1.45
Consensus LogP:-0.19

Water solubility

ESOL
LogS: -1.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.095400
Class: Very soluble

Ali
LogS: -1.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.066600
Class: Very soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.207000
Solubility(mol/l): 0.000693
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.53

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.67

39880294

O=C(Nc1c(C)cccc1C)C[C@@H](C(=O)[O-])[NH2+]Cc1ccccn1

Physiochemical Properties

Formula: C18H21N3O3
Mol.Weight: 327.38
Heavy atoms: 24
Aromatic heavy atoms:12
Fraction Csp3: 0.28
Rotatable bonds: 8
H-bond acceptors: 4
H-bond donors: 2
MR: 91.28
TPSA: 98.73

Lipophilicity

ILOGP: 1.98
XLOGP3: -0.31
WLOGP: -0.43

MLOGP:-2.72
Silicos ITLogP: 2.55
Consensus LogP:0.21

Water solubility

ESOL
LogS: -1.52
Solubility(mg/ml): 9.970000
Solubility(mol/l): 0.030400
Class: Very soluble

Ali
LogS: -1.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.049800
Class: Very soluble

SilicosIT
LogS: -5.58
Solubility(mg/ml): 0.000871
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.52

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.87

64347985

O=C(c1cccc(c1)N(C)C)Nc1n[n-]c(n1)S(=O)(=O)C

Physiochemical Properties

Formula: C12H14N5O3S
Mol.Weight: 308.34
Heavy atoms: 21
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 1
MR: 76.87
TPSA: 113.53

Lipophilicity

ILOGP: 0.49
XLOGP3: 0.85
WLOGP: 1.05

MLOGP:0.24
Silicos ITLogP: 0.02
Consensus LogP:0.53

Water solubility

ESOL
LogS: -2.34
Solubility(mg/ml): 1.390000
Solubility(mol/l): 0.004520
Class: Soluble

Ali
LogS: -2.82
Solubility(mg/ml): 0.470000
Solubility(mol/l): 0.001520
Class: Soluble

SilicosIT
LogS: -3.79
Solubility(mg/ml): 0.050100
Solubility(mol/l): 0.000163
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.58

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.53

12628113

O=C(c1csc(n1)NS(=O)(=O)c1ccccc1)NC1CC1

Physiochemical Properties

Formula: C13H13N3O3S2
Mol.Weight: 323.39
Heavy atoms: 21
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 79.72
TPSA: 124.78

Lipophilicity

ILOGP: 1.59
XLOGP3: 1.97
WLOGP: 2.66

MLOGP:0.62
Silicos ITLogP: 1.71
Consensus LogP:1.71

Water solubility

ESOL
LogS: -3.08
Solubility(mg/ml): 0.270000
Solubility(mol/l): 0.000836
Class: Soluble

Ali
LogS: -4.22
Solubility(mg/ml): 0.019700
Solubility(mol/l): 0.000061
Class: Moderately soluble

SilicosIT
LogS: -4.37
Solubility(mg/ml): 0.014000
Solubility(mol/l): 0.000043
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -6.87

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.96

37559709

N#Cc1c(F)cccc1[N-]S(=O)(=O)c1c[nH+][nH]c1N

Physiochemical Properties

Formula: C10H8FN5O2S
Mol.Weight: 281.27
Heavy atoms: 19
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 3
MR: 65.25
TPSA: 122.26

Lipophilicity

ILOGP: 0.32
XLOGP3: 1.31
WLOGP: 2.32

MLOGP:0.61
Silicos ITLogP: 0.26
Consensus LogP:0.96

Water solubility

ESOL
LogS: -2.64
Solubility(mg/ml): 0.645000
Solubility(mol/l): 0.002290
Class: Soluble

Ali
LogS: -3.48
Solubility(mg/ml): 0.093600
Solubility(mol/l): 0.000333
Class: Soluble

SilicosIT
LogS: -3.73
Solubility(mg/ml): 0.052000
Solubility(mol/l): 0.000185
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.09

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.61

69977793

CS(=O)(=O)NC[C@@H]1CCCN(C1)c1ccnc(n1)c1ccccc1

Physiochemical Properties

Formula: C17H22N4O2S
Mol.Weight: 346.45
Heavy atoms: 24
Aromatic heavy atoms:12
Fraction Csp3: 0.41
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 98.30
TPSA: 83.57

Lipophilicity

ILOGP: 2.29
XLOGP3: 2.17
WLOGP: 2.61

MLOGP:1.40
Silicos ITLogP: 1.43
Consensus LogP:1.98

Water solubility

ESOL
LogS: -3.40
Solubility(mg/ml): 0.139000
Solubility(mol/l): 0.000403
Class: Soluble

Ali
LogS: -3.56
Solubility(mg/ml): 0.095900
Solubility(mol/l): 0.000277
Class: Soluble

SilicosIT
LogS: -5.39
Solubility(mg/ml): 0.001400
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.87

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.25

21003799

O=C(N1CCCC1)CCNS(=O)(=O)c1ccc(cc1)C(=O)C

Physiochemical Properties

Formula: C15H20N2O4S
Mol.Weight: 324.40
Heavy atoms: 22
Aromatic heavy atoms:6
Fraction Csp3: 0.47
Rotatable bonds: 7
H-bond acceptors: 5
H-bond donors: 1
MR: 86.27
TPSA: 91.93

Lipophilicity

ILOGP: 2.13
XLOGP3: 0.49
WLOGP: 1.88

MLOGP:0.31
Silicos ITLogP: 1.34
Consensus LogP:1.23

Water solubility

ESOL
LogS: -1.90
Solubility(mg/ml): 4.090000
Solubility(mol/l): 0.012600
Class: Very soluble

Ali
LogS: -1.99
Solubility(mg/ml): 3.320000
Solubility(mol/l): 0.010200
Class: Very soluble

SilicosIT
LogS: -3.89
Solubility(mg/ml): 0.041700
Solubility(mol/l): 0.000129
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.93

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.58

75165590

CCc1noc(n1)Cn1cccc(c1=O)S(=O)(=O)N1CCCC1

Physiochemical Properties

Formula: C14H18N4O4S
Mol.Weight: 338.38
Heavy atoms: 23
Aromatic heavy atoms:11
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 7
H-bond donors: 0
MR: 86.29
TPSA: 106.68

Lipophilicity

ILOGP: 2.21
XLOGP3: 0.82
WLOGP: 1.33

MLOGP:-0.03
Silicos ITLogP: 0.73
Consensus LogP:1.01

Water solubility

ESOL
LogS: -2.48
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.003320
Class: Soluble

Ali
LogS: -2.64
Solubility(mg/ml): 0.771000
Solubility(mol/l): 0.002280
Class: Soluble

SilicosIT
LogS: -3.63
Solubility(mg/ml): 0.079500
Solubility(mol/l): 0.000235
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.78

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.35

97726515

CCS(=O)(=O)c1ccccc1C(=O)NCc1cnc(s1)C

Physiochemical Properties

Formula: C14H16N2O3S2
Mol.Weight: 324.42
Heavy atoms: 21
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 82.46
TPSA: 112.75

Lipophilicity

ILOGP: 1.75
XLOGP3: 1.76
WLOGP: 3.10

MLOGP:1.02
Silicos ITLogP: 3.25
Consensus LogP:2.18

Water solubility

ESOL
LogS: -2.95
Solubility(mg/ml): 0.362000
Solubility(mol/l): 0.001120
Class: Soluble

Ali
LogS: -3.75
Solubility(mg/ml): 0.058300
Solubility(mol/l): 0.000180
Class: Soluble

SilicosIT
LogS: -5.30
Solubility(mg/ml): 0.001630
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -7.03

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.87

32848010

Cn1ccnc1CN(S(=O)(=O)CCn1cnc2c1cccc2)C

Physiochemical Properties

Formula: C15H19N5O2S
Mol.Weight: 333.41
Heavy atoms: 23
Aromatic heavy atoms:14
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 0
MR: 88.81
TPSA: 81.40

Lipophilicity

ILOGP: 2.06
XLOGP3: 0.28
WLOGP: 2.16

MLOGP:-0.01
Silicos ITLogP: -0.04
Consensus LogP:0.89

Water solubility

ESOL
LogS: -2.14
Solubility(mg/ml): 2.430000
Solubility(mol/l): 0.007280
Class: Soluble

Ali
LogS: -1.55
Solubility(mg/ml): 9.370000
Solubility(mol/l): 0.028100
Class: Very soluble

SilicosIT
LogS: -3.84
Solubility(mg/ml): 0.048500
Solubility(mol/l): 0.000146
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.13

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.91

83585684

COc1cccc(c1)c1csc(n1)[C@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C13H14N2O3S
Mol.Weight: 278.33
Heavy atoms: 19
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 72.42
TPSA: 118.13

Lipophilicity

ILOGP: 1.98
XLOGP3: -1.27
WLOGP: -0.08

MLOGP:-3.45
Silicos ITLogP: 2.72
Consensus LogP:-0.02

Water solubility

ESOL
LogS: -0.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.137000
Class: Very soluble

Ali
LogS: -0.71
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.193000
Class: Very soluble

SilicosIT
LogS: -3.40
Solubility(mg/ml): 0.110000
Solubility(mol/l): 0.000394
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.90

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.25

96266132

CCN(C(=O)c1ncn2c1CN(CC)S(=O)(=O)c1c2cccc1)C

Physiochemical Properties

Formula: C16H20N4O3S
Mol.Weight: 348.42
Heavy atoms: 24
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 93.83
TPSA: 83.89

Lipophilicity

ILOGP: 2.31
XLOGP3: 0.95
WLOGP: 2.04

MLOGP:0.59
Silicos ITLogP: 0.26
Consensus LogP:1.23

Water solubility

ESOL
LogS: -2.67
Solubility(mg/ml): 0.738000
Solubility(mol/l): 0.002120
Class: Soluble

Ali
LogS: -2.30
Solubility(mg/ml): 1.750000
Solubility(mol/l): 0.005030
Class: Soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.073000
Solubility(mol/l): 0.000209
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.75

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.48

97480089

O=C([C@H]1CCCCn2c1nnn2)NCCS(=O)(=O)N1CCCC1

Physiochemical Properties

Formula: C13H22N6O3S
Mol.Weight: 342.42
Heavy atoms: 23
Aromatic heavy atoms:5
Fraction Csp3: 0.85
Rotatable bonds: 6
H-bond acceptors: 7
H-bond donors: 1
MR: 86.66
TPSA: 118.46

Lipophilicity

ILOGP: 1.50
XLOGP3: -0.60
WLOGP: 0.18

MLOGP:0.12
Silicos ITLogP: -1.01
Consensus LogP:0.04

Water solubility

ESOL
LogS: -1.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.044700
Class: Very soluble

Ali
LogS: -1.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.038300
Class: Very soluble

SilicosIT
LogS: -1.97
Solubility(mg/ml): 3.680000
Solubility(mol/l): 0.010700
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.81

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.82

22466445

CN1CC[NH+](CC1)[C@H](C(=O)[O-])CC(=O)Nc1cccc(c1C)Cl

Physiochemical Properties

Formula: C16H22ClN3O3
Mol.Weight: 339.82
Heavy atoms: 23
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 96.68
TPSA: 76.91

Lipophilicity

ILOGP: 2.51
XLOGP3: -0.78
WLOGP: -2.03

MLOGP:-2.45
Silicos ITLogP: 1.61
Consensus LogP:-0.23

Water solubility

ESOL
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.055900
Class: Very soluble

Ali
LogS: -0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.440000
Class: Very soluble

SilicosIT
LogS: -3.37
Solubility(mg/ml): 0.147000
Solubility(mol/l): 0.000432
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.93

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.88

42163128

COc1ccc(cc1)NC(=O)[C@H](NS(=O)(=O)c1ccccc1)C

Physiochemical Properties

Formula: C16H18N2O4S
Mol.Weight: 334.39
Heavy atoms: 23
Aromatic heavy atoms:12
Fraction Csp3: 0.19
Rotatable bonds: 7
H-bond acceptors: 5
H-bond donors: 2
MR: 87.47
TPSA: 92.88

Lipophilicity

ILOGP: 2.20
XLOGP3: 2.16
WLOGP: 2.89

MLOGP:1.33
Silicos ITLogP: 1.26
Consensus LogP:1.97

Water solubility

ESOL
LogS: -3.20
Solubility(mg/ml): 0.212000
Solubility(mol/l): 0.000634
Class: Soluble

Ali
LogS: -3.74
Solubility(mg/ml): 0.060400
Solubility(mol/l): 0.000181
Class: Soluble

SilicosIT
LogS: -5.43
Solubility(mg/ml): 0.001250
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.81

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.99

47033828

O=C(Nc1nncs1)NCc1cccc(c1)S(=O)(=O)N

Physiochemical Properties

Formula: C10H11N5O3S2
Mol.Weight: 313.36
Heavy atoms: 20
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 6
H-bond acceptors: 6
H-bond donors: 3
MR: 72.89
TPSA: 163.69

Lipophilicity

ILOGP: 1.05
XLOGP3: -0.24
WLOGP: 1.25

MLOGP:-0.46
Silicos ITLogP: -0.08
Consensus LogP:0.30

Water solubility

ESOL
LogS: -1.64
Solubility(mg/ml): 7.140000
Solubility(mol/l): 0.022800
Class: Very soluble

Ali
LogS: -2.74
Solubility(mg/ml): 0.571000
Solubility(mol/l): 0.001820
Class: Soluble

SilicosIT
LogS: -3.44
Solubility(mg/ml): 0.112000
Solubility(mol/l): 0.000359
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.38

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 1
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.76

98039491

O=C(CNS(=O)(=O)C)NCC1(CCOCC1)c1ccccc1

Physiochemical Properties

Formula: C15H22N2O4S
Mol.Weight: 326.41
Heavy atoms: 22
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 7
H-bond acceptors: 5
H-bond donors: 2
MR: 83.49
TPSA: 92.88

Lipophilicity

ILOGP: 1.52
XLOGP3: 0.77
WLOGP: 1.48

MLOGP:0.12
Silicos ITLogP: 1.34
Consensus LogP:1.05

Water solubility

ESOL
LogS: -2.09
Solubility(mg/ml): 2.660000
Solubility(mol/l): 0.008150
Class: Soluble

Ali
LogS: -2.30
Solubility(mg/ml): 1.630000
Solubility(mol/l): 0.005000
Class: Soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.007080
Solubility(mol/l): 0.000022
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.74

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.47

32707891

C[C@H](C(=O)c1ccccc1)OC(=O)c1ccccc1S(=O)(=O)C

Physiochemical Properties

Formula: C17H16O5S
Mol.Weight: 332.37
Heavy atoms: 23
Aromatic heavy atoms:12
Fraction Csp3: 0.18
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 0
MR: 85.34
TPSA: 85.89

Lipophilicity

ILOGP: 2.08
XLOGP3: 2.82
WLOGP: 3.60

MLOGP:2.45
Silicos ITLogP: 2.75
Consensus LogP:2.74

Water solubility

ESOL
LogS: -3.67
Solubility(mg/ml): 0.071500
Solubility(mol/l): 0.000215
Class: Soluble

Ali
LogS: -4.28
Solubility(mg/ml): 0.017400
Solubility(mol/l): 0.000052
Class: Moderately soluble

SilicosIT
LogS: -5.27
Solubility(mg/ml): 0.001780
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -6.33

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.08

22584992

CCc1cccc(c1NC(=O)C[C@H]([NH+]1CCN(CC1)C)C(=O)[O-])C

Physiochemical Properties

Formula: C18H27N3O3
Mol.Weight: 333.43
Heavy atoms: 24
Aromatic heavy atoms:6
Fraction Csp3: 0.56
Rotatable bonds: 7
H-bond acceptors: 4
H-bond donors: 2
MR: 101.44
TPSA: 76.91

Lipophilicity

ILOGP: 2.59
XLOGP3: -0.61
WLOGP: -2.12

MLOGP:-2.48
Silicos ITLogP: 1.87
Consensus LogP:-0.15

Water solubility

ESOL
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.056800
Class: Very soluble

Ali
LogS: -0.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.293000
Class: Very soluble

SilicosIT
LogS: -3.54
Solubility(mg/ml): 0.095100
Solubility(mol/l): 0.000285
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.77

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.06

96332349

O=C(Nc1ccccc1O)CNS(=O)(=O)c1ccccc1

Physiochemical Properties

Formula: C14H14N2O4S
Mol.Weight: 306.34
Heavy atoms: 21
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 3
MR: 78.19
TPSA: 103.88

Lipophilicity

ILOGP: 1.78
XLOGP3: 1.44
WLOGP: 2.20

MLOGP:0.83
Silicos ITLogP: 0.52
Consensus LogP:1.35

Water solubility

ESOL
LogS: -2.67
Solubility(mg/ml): 0.650000
Solubility(mol/l): 0.002120
Class: Soluble

Ali
LogS: -3.23
Solubility(mg/ml): 0.182000
Solubility(mol/l): 0.000593
Class: Soluble

SilicosIT
LogS: -4.71
Solubility(mg/ml): 0.006000
Solubility(mol/l): 0.000020
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -7.15

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 0
Synthetic Accessibility: 2.48

10186486

C=CC[NH2+][C@H](C(=O)[O-])CC(=O)Nc1ccc(cc1C)O

Physiochemical Properties

Formula: C14H18N2O4
Mol.Weight: 278.30
Heavy atoms: 20
Aromatic heavy atoms:6
Fraction Csp3: 0.29
Rotatable bonds: 8
H-bond acceptors: 4
H-bond donors: 3
MR: 75.19
TPSA: 106.07

Lipophilicity

ILOGP: 1.73
XLOGP3: -1.78
WLOGP: -1.29

MLOGP:-2.89
Silicos ITLogP: 1.31
Consensus LogP:-0.58

Water solubility

ESOL
LogS: -0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.728000
Class: Very soluble

Ali
LogS: 0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.170000
Class: Highly soluble

SilicosIT
LogS: -2.94
Solubility(mg/ml): 0.321000
Solubility(mol/l): 0.001150
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.26

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.59

67788144

[O-]C(=O)c1ccccc1C[NH+]1CC[C@](C1)(O)c1ccccc1C

Physiochemical Properties

Formula: C19H21NO3
Mol.Weight: 311.37
Heavy atoms: 23
Aromatic heavy atoms:12
Fraction Csp3: 0.32
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 91.81
TPSA: 64.80

Lipophilicity

ILOGP: 2.43
XLOGP3: 0.17
WLOGP: -0.61

MLOGP:-1.18
Silicos ITLogP: 3.21
Consensus LogP:0.81

Water solubility

ESOL
LogS: -2.00
Solubility(mg/ml): 3.120000
Solubility(mol/l): 0.010000
Class: Very soluble

Ali
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.081600
Class: Very soluble

SilicosIT
LogS: -4.92
Solubility(mg/ml): 0.003720
Solubility(mol/l): 0.000012
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.08

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.62

96147329

O=C(c1ncn2c1CN(C)S(=O)(=O)c1c2cccc1)N1CCCC1

Physiochemical Properties

Formula: C16H18N4O3S
Mol.Weight: 346.40
Heavy atoms: 24
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 0
MR: 95.63
TPSA: 83.89

Lipophilicity

ILOGP: 2.30
XLOGP3: 0.71
WLOGP: 1.41

MLOGP:0.59
Silicos ITLogP: 0.17
Consensus LogP:1.04

Water solubility

ESOL
LogS: -2.64
Solubility(mg/ml): 0.790000
Solubility(mol/l): 0.002280
Class: Soluble

Ali
LogS: -2.05
Solubility(mg/ml): 3.090000
Solubility(mol/l): 0.008920
Class: Soluble

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.216000
Solubility(mol/l): 0.000624
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.91

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.35

76926076

O=C(CS(=O)(=O)c1[n-]c2c(n1)cccc2)NCc1ccccc1

Physiochemical Properties

Formula: C16H14N3O3S
Mol.Weight: 328.37
Heavy atoms: 23
Aromatic heavy atoms:15
Fraction Csp3: 0.12
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 1
MR: 85.26
TPSA: 97.40

Lipophilicity

ILOGP: -0.08
XLOGP3: 1.90
WLOGP: 2.21

MLOGP:1.20
Silicos ITLogP: 2.17
Consensus LogP:1.48

Water solubility

ESOL
LogS: -3.16
Solubility(mg/ml): 0.227000
Solubility(mol/l): 0.000693
Class: Soluble

Ali
LogS: -3.57
Solubility(mg/ml): 0.088700
Solubility(mol/l): 0.000270
Class: Soluble

SilicosIT
LogS: -6.14
Solubility(mg/ml): 0.000240
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.95

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.23

96108331

Cc1ccc(o1)C(=O)N1C[C@H]2[C@@](C1)(COC2)CNS(=O)(=O)C

Physiochemical Properties

Formula: C14H20N2O5S
Mol.Weight: 328.38
Heavy atoms: 22
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 1
MR: 82.69
TPSA: 97.23

Lipophilicity

ILOGP: 1.11
XLOGP3: 0.06
WLOGP: 0.93

MLOGP:-0.63
Silicos ITLogP: 0.62
Consensus LogP:0.42

Water solubility

ESOL
LogS: -1.75
Solubility(mg/ml): 5.810000
Solubility(mol/l): 0.017700
Class: Very soluble

Ali
LogS: -1.66
Solubility(mg/ml): 7.260000
Solubility(mol/l): 0.022100
Class: Very soluble

SilicosIT
LogS: -3.19
Solubility(mg/ml): 0.214000
Solubility(mol/l): 0.000653
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.26

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.73

25942081

O=C([C@H]1CCCCN1S(=O)(=O)C)NCc1nnc2n1cccc2

Physiochemical Properties

Formula: C14H19N5O3S
Mol.Weight: 337.40
Heavy atoms: 23
Aromatic heavy atoms:9
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 1
MR: 88.26
TPSA: 105.05

Lipophilicity

ILOGP: 1.61
XLOGP3: 0.52
WLOGP: 0.71

MLOGP:0.01
Silicos ITLogP: -0.73
Consensus LogP:0.42

Water solubility

ESOL
LogS: -2.22
Solubility(mg/ml): 2.040000
Solubility(mol/l): 0.006040
Class: Soluble

Ali
LogS: -2.30
Solubility(mg/ml): 1.700000
Solubility(mol/l): 0.005050
Class: Soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.431000
Solubility(mol/l): 0.001280
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.99

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.27

14189720

O=C([C@H](NC1=NS(=O)(=O)c2c1cccc2)C)NC1CCCCC1

Physiochemical Properties

Formula: C16H21N3O3S
Mol.Weight: 335.42
Heavy atoms: 23
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 91.54
TPSA: 96.01

Lipophilicity

ILOGP: 2.22
XLOGP3: 2.04
WLOGP: 2.26

MLOGP:2.05
Silicos ITLogP: 2.00
Consensus LogP:2.11

Water solubility

ESOL
LogS: -3.07
Solubility(mg/ml): 0.287000
Solubility(mol/l): 0.000855
Class: Soluble

Ali
LogS: -3.68
Solubility(mg/ml): 0.069400
Solubility(mol/l): 0.000207
Class: Soluble

SilicosIT
LogS: -4.52
Solubility(mg/ml): 0.010100
Solubility(mol/l): 0.000030
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.90

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.87

32105260

O=C(Cn1ccc2c1cc(F)cc2)Nc1ccc(cc1)S(=O)(=O)N

Physiochemical Properties

Formula: C16H14FN3O3S
Mol.Weight: 347.36
Heavy atoms: 24
Aromatic heavy atoms:15
Fraction Csp3: 0.06
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 87.99
TPSA: 102.57

Lipophilicity

ILOGP: 1.60
XLOGP3: 1.67
WLOGP: 3.38

MLOGP:1.19
Silicos ITLogP: 1.01
Consensus LogP:1.77

Water solubility

ESOL
LogS: -3.18
Solubility(mg/ml): 0.230000
Solubility(mol/l): 0.000663
Class: Soluble

Ali
LogS: -3.44
Solubility(mg/ml): 0.127000
Solubility(mol/l): 0.000365
Class: Soluble

SilicosIT
LogS: -5.19
Solubility(mg/ml): 0.002250
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.23

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.52

4272494

[O-]C(=O)C1(CCCCC1)NS(=O)(=O)c1ccc(c(c1)Cl)F

Physiochemical Properties

Formula: C13H14ClFNO4S
Mol.Weight: 334.77
Heavy atoms: 21
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 73.90
TPSA: 94.68

Lipophilicity

ILOGP: 1.88
XLOGP3: 2.81
WLOGP: 2.71

MLOGP:-0.20
Silicos ITLogP: 2.08
Consensus LogP:1.86

Water solubility

ESOL
LogS: -3.63
Solubility(mg/ml): 0.077900
Solubility(mol/l): 0.000233
Class: Soluble

Ali
LogS: -4.46
Solubility(mg/ml): 0.011700
Solubility(mol/l): 0.000035
Class: Moderately soluble

SilicosIT
LogS: -4.27
Solubility(mg/ml): 0.018000
Solubility(mol/l): 0.000054
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.35

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.76

10372057

O=C(c1cccc(c1)[N-]S(=O)(=O)C)Nc1ccc(c(c1)C)C

Physiochemical Properties

Formula: C16H17N2O3S
Mol.Weight: 317.38
Heavy atoms: 22
Aromatic heavy atoms:12
Fraction Csp3: 0.19
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 88.44
TPSA: 71.62

Lipophilicity

ILOGP: 1.43
XLOGP3: 2.45
WLOGP: 4.41

MLOGP:2.96
Silicos ITLogP: 2.15
Consensus LogP:2.68

Water solubility

ESOL
LogS: -3.42
Solubility(mg/ml): 0.119000
Solubility(mol/l): 0.000376
Class: Soluble

Ali
LogS: -3.60
Solubility(mg/ml): 0.080200
Solubility(mol/l): 0.000253
Class: Soluble

SilicosIT
LogS: -6.03
Solubility(mg/ml): 0.000294
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.50

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.21

37434664

O=C(N[C@H](C(=O)[O-])C)CCS(=O)(=O)c1ccccc1

Physiochemical Properties

Formula: C12H14NO5S
Mol.Weight: 284.31
Heavy atoms: 19
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 7
H-bond acceptors: 5
H-bond donors: 1
MR: 66.40
TPSA: 111.75

Lipophilicity

ILOGP: 1.22
XLOGP3: 0.40
WLOGP: 0.19

MLOGP:0.72
Silicos ITLogP: 0.52
Consensus LogP:0.61

Water solubility

ESOL
LogS: -1.63
Solubility(mg/ml): 6.720000
Solubility(mol/l): 0.023600
Class: Very soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.380000
Solubility(mol/l): 0.004860
Class: Soluble

SilicosIT
LogS: -2.94
Solubility(mg/ml): 0.328000
Solubility(mol/l): 0.001150
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.75

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.93

48717600

Clc1ccc(cc1)C(=O)CCC(=O)N1CCCS1(=O)=O

Physiochemical Properties

Formula: C13H14ClNO4S
Mol.Weight: 315.77
Heavy atoms: 20
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 0
MR: 79.54
TPSA: 79.90

Lipophilicity

ILOGP: 1.60
XLOGP3: 1.30
WLOGP: 2.57

MLOGP:0.87
Silicos ITLogP: 2.09
Consensus LogP:1.68

Water solubility

ESOL
LogS: -2.51
Solubility(mg/ml): 0.979000
Solubility(mol/l): 0.003100
Class: Soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.834000
Solubility(mol/l): 0.002640
Class: Soluble

SilicosIT
LogS: -3.79
Solubility(mg/ml): 0.050900
Solubility(mol/l): 0.000161
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.30

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.38

65435529

C[NH+](Cc1ncccc1C(=O)[O-])Cc1onc(n1)c1cccc(c1)C

Physiochemical Properties

Formula: C18H18N4O3
Mol.Weight: 338.36
Heavy atoms: 25
Aromatic heavy atoms:17
Fraction Csp3: 0.22
Rotatable bonds: 6
H-bond acceptors: 6
H-bond donors: 1
MR: 90.73
TPSA: 96.38

Lipophilicity

ILOGP: 2.36
XLOGP3: -0.26
WLOGP: -0.29

MLOGP:-3.66
Silicos ITLogP: 2.62
Consensus LogP:0.16

Water solubility

ESOL
LogS: -1.88
Solubility(mg/ml): 4.450000
Solubility(mol/l): 0.013100
Class: Very soluble

Ali
LogS: -1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.049500
Class: Very soluble

SilicosIT
LogS: -5.79
Solubility(mg/ml): 0.000549
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.55

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.96

81158910

CCS(=O)(=O)c1cccc(c1)N[C@@H]1CCN(C1=O)c1ccccc1

Physiochemical Properties

Formula: C18H20N2O3S
Mol.Weight: 344.43
Heavy atoms: 24
Aromatic heavy atoms:12
Fraction Csp3: 0.28
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 98.01
TPSA: 74.86

Lipophilicity

ILOGP: 2.45
XLOGP3: 2.76
WLOGP: 3.21

MLOGP:2.24
Silicos ITLogP: 2.00
Consensus LogP:2.53

Water solubility

ESOL
LogS: -3.75
Solubility(mg/ml): 0.060700
Solubility(mol/l): 0.000176
Class: Soluble

Ali
LogS: -3.99
Solubility(mg/ml): 0.035500
Solubility(mol/l): 0.000103
Class: Soluble

SilicosIT
LogS: -5.75
Solubility(mg/ml): 0.000611
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.44

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.20

92558450

N#Cc1ccc(cn1)S(=O)(=O)[N-]Cc1ccnc(c1)OC(C)(C)C

Physiochemical Properties

Formula: C16H17N4O3S
Mol.Weight: 345.40
Heavy atoms: 24
Aromatic heavy atoms:12
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 7
H-bond donors: 0
MR: 88.64
TPSA: 101.32

Lipophilicity

ILOGP: 2.06
XLOGP3: 1.58
WLOGP: 3.72

MLOGP:0.69
Silicos ITLogP: 1.66
Consensus LogP:1.94

Water solubility

ESOL
LogS: -2.95
Solubility(mg/ml): 0.387000
Solubility(mol/l): 0.001120
Class: Soluble

Ali
LogS: -3.32
Solubility(mg/ml): 0.166000
Solubility(mol/l): 0.000480
Class: Soluble

SilicosIT
LogS: -5.55
Solubility(mg/ml): 0.000971
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -7.29

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.06

24747225

O=C(N1CCCN(CC1)S(=O)(=O)C)Nc1cccc2c1cccc2

Physiochemical Properties

Formula: C17H21N3O3S
Mol.Weight: 347.43
Heavy atoms: 24
Aromatic heavy atoms:10
Fraction Csp3: 0.35
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 103.16
TPSA: 78.10

Lipophilicity

ILOGP: 2.30
XLOGP3: 1.78
WLOGP: 2.47

MLOGP:1.50
Silicos ITLogP: 0.67
Consensus LogP:1.74

Water solubility

ESOL
LogS: -3.16
Solubility(mg/ml): 0.240000
Solubility(mol/l): 0.000692
Class: Soluble

Ali
LogS: -3.04
Solubility(mg/ml): 0.318000
Solubility(mol/l): 0.000915
Class: Soluble

SilicosIT
LogS: -4.41
Solubility(mg/ml): 0.013500
Solubility(mol/l): 0.000039
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.16

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.98

92007691

CC[C@@H]([C@H](C(=O)N1CCc2c(C1)ccc(c2)F)NC(=O)N)C

Physiochemical Properties

Formula: C16H22FN3O2
Mol.Weight: 307.36
Heavy atoms: 22
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 85.78
TPSA: 75.43

Lipophilicity

ILOGP: 2.53
XLOGP3: 1.85
WLOGP: 1.68

MLOGP:2.06
Silicos ITLogP: 2.01
Consensus LogP:2.03

Water solubility

ESOL
LogS: -2.72
Solubility(mg/ml): 0.590000
Solubility(mol/l): 0.001920
Class: Soluble

Ali
LogS: -3.05
Solubility(mg/ml): 0.271000
Solubility(mol/l): 0.000881
Class: Soluble

SilicosIT
LogS: -3.69
Solubility(mg/ml): 0.062000
Solubility(mol/l): 0.000202
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.86

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.19

84926649

O=C(c1ccc(o1)CNS(=O)(=O)C)Nc1[nH]nc(c1)C(C)C

Physiochemical Properties

Formula: C13H18N4O4S
Mol.Weight: 326.37
Heavy atoms: 22
Aromatic heavy atoms:10
Fraction Csp3: 0.38
Rotatable bonds: 7
H-bond acceptors: 6
H-bond donors: 3
MR: 81.19
TPSA: 125.47

Lipophilicity

ILOGP: 1.72
XLOGP3: 0.88
WLOGP: 2.17

MLOGP:-0.39
Silicos ITLogP: 0.99
Consensus LogP:1.07

Water solubility

ESOL
LogS: -2.29
Solubility(mg/ml): 1.670000
Solubility(mol/l): 0.005100
Class: Soluble

Ali
LogS: -3.10
Solubility(mg/ml): 0.260000
Solubility(mol/l): 0.000796
Class: Soluble

SilicosIT
LogS: -4.53
Solubility(mg/ml): 0.009540
Solubility(mol/l): 0.000029
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.67

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.08

83579085

CCOc1ccccc1c1nnc(o1)[C@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C13H15N3O4
Mol.Weight: 277.28
Heavy atoms: 20
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 6
H-bond donors: 1
MR: 69.41
TPSA: 115.92

Lipophilicity

ILOGP: 2.05
XLOGP3: -2.10
WLOGP: -0.77

MLOGP:-3.17
Silicos ITLogP: 1.31
Consensus LogP:-0.54

Water solubility

ESOL
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.566000
Class: Very soluble

Ali
LogS: 0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.560000
Class: Highly soluble

SilicosIT
LogS: -3.38
Solubility(mg/ml): 0.115000
Solubility(mol/l): 0.000415
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.48

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.49

195878

O=C(Nc1ccccc1C)C[C@@H](C(=O)[O-])[NH2+]Cc1ccco1

Physiochemical Properties

Formula: C16H18N2O4
Mol.Weight: 302.33
Heavy atoms: 22
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 8
H-bond acceptors: 4
H-bond donors: 2
MR: 80.78
TPSA: 98.98

Lipophilicity

ILOGP: 0.53
XLOGP3: -0.54
WLOGP: -0.54

MLOGP:-3.16
Silicos ITLogP: 1.96
Consensus LogP:-0.35

Water solubility

ESOL
LogS: -1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.060800
Class: Very soluble

Ali
LogS: -1.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.085200
Class: Very soluble

SilicosIT
LogS: -4.79
Solubility(mg/ml): 0.004930
Solubility(mol/l): 0.000016
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.53

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.87

74692540

O=C([C@@H](CC1CCCCC1)C)NCc1cccc(c1)S(=O)(=O)N

Physiochemical Properties

Formula: C17H26N2O3S
Mol.Weight: 338.46
Heavy atoms: 23
Aromatic heavy atoms:6
Fraction Csp3: 0.59
Rotatable bonds: 7
H-bond acceptors: 4
H-bond donors: 2
MR: 91.36
TPSA: 97.64

Lipophilicity

ILOGP: 2.46
XLOGP3: 3.20
WLOGP: 3.49

MLOGP:1.70
Silicos ITLogP: 2.14
Consensus LogP:2.60

Water solubility

ESOL
LogS: -3.69
Solubility(mg/ml): 0.069800
Solubility(mol/l): 0.000206
Class: Soluble

Ali
LogS: -4.92
Solubility(mg/ml): 0.004050
Solubility(mol/l): 0.000012
Class: Moderately soluble

SilicosIT
LogS: -4.61
Solubility(mg/ml): 0.008230
Solubility(mol/l): 0.000024
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -6.09

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.89

88787049

CCc1nn2c(n1)[C@H](CCC2)NS(=O)(=O)N1CCOCC1

Physiochemical Properties

Formula: C12H21N5O3S
Mol.Weight: 315.39
Heavy atoms: 21
Aromatic heavy atoms:5
Fraction Csp3: 0.83
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 1
MR: 80.30
TPSA: 97.73

Lipophilicity

ILOGP: -0.80
XLOGP3: -0.23
WLOGP: 0.22

MLOGP:-0.10
Silicos ITLogP: -0.86
Consensus LogP:-0.36

Water solubility

ESOL
LogS: -1.56
Solubility(mg/ml): 8.630000
Solubility(mol/l): 0.027400
Class: Very soluble

Ali
LogS: -1.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.043200
Class: Very soluble

SilicosIT
LogS: -1.85
Solubility(mg/ml): 4.420000
Solubility(mol/l): 0.014000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.39

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.93

27876735

O=C(N[C@H]([C@@H]1CCCO1)C)CNC1=NS(=O)(=O)c2c1cccc2

Physiochemical Properties

Formula: C15H19N3O4S
Mol.Weight: 337.39
Heavy atoms: 23
Aromatic heavy atoms:6
Fraction Csp3: 0.47
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 87.82
TPSA: 105.24

Lipophilicity

ILOGP: 1.97
XLOGP3: 0.67
WLOGP: 1.11

MLOGP:1.00
Silicos ITLogP: 1.52
Consensus LogP:1.25

Water solubility

ESOL
LogS: -2.15
Solubility(mg/ml): 2.380000
Solubility(mol/l): 0.007060
Class: Soluble

Ali
LogS: -2.46
Solubility(mg/ml): 1.180000
Solubility(mol/l): 0.003500
Class: Soluble

SilicosIT
LogS: -4.11
Solubility(mg/ml): 0.026300
Solubility(mol/l): 0.000078
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.88

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 4.05

65552316

O=C(Nc1cccc2c1CCN(C2)S(=O)(=O)C)Nc1ccccn1

Physiochemical Properties

Formula: C16H18N4O3S
Mol.Weight: 346.40
Heavy atoms: 24
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 96.17
TPSA: 99.78

Lipophilicity

ILOGP: 1.90
XLOGP3: 0.87
WLOGP: 2.21

MLOGP:1.09
Silicos ITLogP: 0.45
Consensus LogP:1.30

Water solubility

ESOL
LogS: -2.58
Solubility(mg/ml): 0.920000
Solubility(mol/l): 0.002660
Class: Soluble

Ali
LogS: -2.55
Solubility(mg/ml): 0.978000
Solubility(mol/l): 0.002820
Class: Soluble

SilicosIT
LogS: -5.04
Solubility(mg/ml): 0.003190
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.80

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.80

76438577

[O-]C(=O)C[C@@](c1ccc2c(c1)nc(n2C)C)(C(C)C)[NH3+]

Physiochemical Properties

Formula: C15H21N3O2
Mol.Weight: 275.35
Heavy atoms: 20
Aromatic heavy atoms:9
Fraction Csp3: 0.47
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 78.64
TPSA: 85.59

Lipophilicity

ILOGP: 1.66
XLOGP3: -0.90
WLOGP: 0.01

MLOGP:-2.21
Silicos ITLogP: 1.76
Consensus LogP:0.06

Water solubility

ESOL
LogS: -1.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.089300
Class: Very soluble

Ali
LogS: -0.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.385000
Class: Very soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.195000
Solubility(mol/l): 0.000708
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.62

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.62

75731632

COc1cc(OC)ccc1[C@@H](NS(=O)(=O)N)C

Physiochemical Properties

Formula: C10H16N2O4S
Mol.Weight: 260.31
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 2
MR: 63.67
TPSA: 99.03

Lipophilicity

ILOGP: 1.54
XLOGP3: 0.49
WLOGP: 1.31

MLOGP:0.58
Silicos ITLogP: -0.22
Consensus LogP:0.74

Water solubility

ESOL
LogS: -1.69
Solubility(mg/ml): 5.270000
Solubility(mol/l): 0.020200
Class: Very soluble

Ali
LogS: -2.14
Solubility(mg/ml): 1.890000
Solubility(mol/l): 0.007260
Class: Soluble

SilicosIT
LogS: -2.71
Solubility(mg/ml): 0.508000
Solubility(mol/l): 0.001950
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.54

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.59

88786915

CCc1nn2c(n1)[C@H](CCC2)NS(=O)(=O)N1CCO[C@@H](C1)C

Physiochemical Properties

Formula: C13H23N5O3S
Mol.Weight: 329.42
Heavy atoms: 22
Aromatic heavy atoms:5
Fraction Csp3: 0.85
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 1
MR: 85.11
TPSA: 97.73

Lipophilicity

ILOGP: 2.20
XLOGP3: 0.20
WLOGP: 0.61

MLOGP:0.17
Silicos ITLogP: -0.79
Consensus LogP:0.48

Water solubility

ESOL
LogS: -1.91
Solubility(mg/ml): 4.030000
Solubility(mol/l): 0.012200
Class: Very soluble

Ali
LogS: -1.81
Solubility(mg/ml): 5.090000
Solubility(mol/l): 0.015500
Class: Very soluble

SilicosIT
LogS: -2.00
Solubility(mg/ml): 3.280000
Solubility(mol/l): 0.009950
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.17

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 4.31

76137534

[NH3+]C[C@H](C(=O)[O-])Cc1scc(n1)c1c(F)cccc1F

Physiochemical Properties

Formula: C13H12F2N2O2S
Mol.Weight: 298.31
Heavy atoms: 20
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 70.65
TPSA: 108.90

Lipophilicity

ILOGP: 1.95
XLOGP3: -0.58
WLOGP: 1.08

MLOGP:-2.09
Silicos ITLogP: 3.91
Consensus LogP:0.85

Water solubility

ESOL
LogS: -1.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.039700
Class: Very soluble

Ali
LogS: -1.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.058000
Class: Very soluble

SilicosIT
LogS: -4.23
Solubility(mg/ml): 0.017400
Solubility(mol/l): 0.000059
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.53

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.26

82555865

[O-]C(=O)C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)[NH3+]

Physiochemical Properties

Formula: C11H12N2O5
Mol.Weight: 252.22
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 60.23
TPSA: 115.33

Lipophilicity

ILOGP: 1.36
XLOGP3: -2.75
WLOGP: -2.09

MLOGP:-4.14
Silicos ITLogP: 0.03
Consensus LogP:-1.52

Water solubility

ESOL
LogS: 0.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.580000
Class: Highly soluble

Ali
LogS: 0.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.600000
Class: Highly soluble

SilicosIT
LogS: -1.62
Solubility(mg/ml): 5.990000
Solubility(mol/l): 0.023800
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.79

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.71

10434195

O=C(C[C@@H](C(=O)[O-])[NH2+]Cc1ccco1)Nc1cccc(c1)F

Physiochemical Properties

Formula: C15H15FN2O4
Mol.Weight: 306.29
Heavy atoms: 22
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 8
H-bond acceptors: 5
H-bond donors: 2
MR: 75.78
TPSA: 98.98

Lipophilicity

ILOGP: 1.88
XLOGP3: -0.80
WLOGP: -0.29

MLOGP:-3.02
Silicos ITLogP: 1.87
Consensus LogP:-0.07

Water solubility

ESOL
LogS: -1.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.083800
Class: Very soluble

Ali
LogS: -0.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.159000
Class: Very soluble

SilicosIT
LogS: -4.68
Solubility(mg/ml): 0.006430
Solubility(mol/l): 0.000021
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.74

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.84

7310316

COc1cc(ccc1NC(=O)C)S(=O)(=O)N1C[C@@H](C)C[C@@H](C1)C

Physiochemical Properties

Formula: C16H24N2O4S
Mol.Weight: 340.44
Heavy atoms: 23
Aromatic heavy atoms:6
Fraction Csp3: 0.56
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 93.88
TPSA: 84.09

Lipophilicity

ILOGP: 3.21
XLOGP3: 2.20
WLOGP: 2.83

MLOGP:1.18
Silicos ITLogP: 1.15
Consensus LogP:2.11

Water solubility

ESOL
LogS: -3.20
Solubility(mg/ml): 0.215000
Solubility(mol/l): 0.000631
Class: Soluble

Ali
LogS: -3.60
Solubility(mg/ml): 0.085500
Solubility(mol/l): 0.000251
Class: Soluble

SilicosIT
LogS: -3.84
Solubility(mg/ml): 0.048900
Solubility(mol/l): 0.000144
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.81

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.57

89362310

O=C([C@H](NS(=O)(=O)C)C)N1CCc2c(C1)[nH]c1c2cccc1

Physiochemical Properties

Formula: C15H19N3O3S
Mol.Weight: 321.39
Heavy atoms: 22
Aromatic heavy atoms:9
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 88.93
TPSA: 90.65

Lipophilicity

ILOGP: 1.34
XLOGP3: 0.95
WLOGP: 1.54

MLOGP:0.23
Silicos ITLogP: 1.33
Consensus LogP:1.08

Water solubility

ESOL
LogS: -2.47
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.003390
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.003630
Class: Soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.021400
Solubility(mol/l): 0.000067
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.59

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 1
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.99

95720129

CNC(=O)c1nc(ccc1OC1CC1)[N-]S(=O)(=O)C

Physiochemical Properties

Formula: C11H14N3O4S
Mol.Weight: 284.31
Heavy atoms: 19
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 6
H-bond acceptors: 6
H-bond donors: 1
MR: 69.07
TPSA: 93.74

Lipophilicity

ILOGP: 1.63
XLOGP3: 0.29
WLOGP: 1.97

MLOGP:0.27
Silicos ITLogP: 0.01
Consensus LogP:0.83

Water solubility

ESOL
LogS: -1.62
Solubility(mg/ml): 6.770000
Solubility(mol/l): 0.023800
Class: Very soluble

Ali
LogS: -1.82
Solubility(mg/ml): 4.300000
Solubility(mol/l): 0.015100
Class: Very soluble

SilicosIT
LogS: -3.11
Solubility(mg/ml): 0.220000
Solubility(mol/l): 0.000773
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.83

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.56

10186434

OCC[NH2+][C@H](C(=O)[O-])CC(=O)Nc1ccccc1F

Physiochemical Properties

Formula: C12H15FN2O4
Mol.Weight: 270.26
Heavy atoms: 19
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 8
H-bond acceptors: 5
H-bond donors: 3
MR: 64.99
TPSA: 106.07

Lipophilicity

ILOGP: 1.24
XLOGP3: -2.08
WLOGP: -1.94

MLOGP:-3.21
Silicos ITLogP: 0.72
Consensus LogP:-1.05

Water solubility

ESOL
LogS: 0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.230000
Class: Highly soluble

Ali
LogS: 0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.400000
Class: Highly soluble

SilicosIT
LogS: -2.79
Solubility(mg/ml): 0.437000
Solubility(mol/l): 0.001620
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.43

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52

87433430

CCc1onc(c1CNC(=O)c1csc(n1)NC(=O)C)CC

Physiochemical Properties

Formula: C14H18N4O3S
Mol.Weight: 322.38
Heavy atoms: 22
Aromatic heavy atoms:10
Fraction Csp3: 0.43
Rotatable bonds: 8
H-bond acceptors: 5
H-bond donors: 2
MR: 83.52
TPSA: 125.36

Lipophilicity

ILOGP: 2.62
XLOGP3: 1.68
WLOGP: 1.80

MLOGP:0.33
Silicos ITLogP: 3.30
Consensus LogP:1.95

Water solubility

ESOL
LogS: -2.71
Solubility(mg/ml): 0.635000
Solubility(mol/l): 0.001970
Class: Soluble

Ali
LogS: -3.93
Solubility(mg/ml): 0.038100
Solubility(mol/l): 0.000118
Class: Soluble

SilicosIT
LogS: -5.01
Solubility(mg/ml): 0.003160
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.07

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.43

58552343

O=C(Nc1ccc2c(c1)N(CC2)S(=O)(=O)N)CCn1ncc(c1)C

Physiochemical Properties

Formula: C15H19N5O3S
Mol.Weight: 349.41
Heavy atoms: 24
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 93.95
TPSA: 118.70

Lipophilicity

ILOGP: 1.20
XLOGP3: -0.15
WLOGP: 1.30

MLOGP:0.90
Silicos ITLogP: -0.48
Consensus LogP:0.55

Water solubility

ESOL
LogS: -1.85
Solubility(mg/ml): 4.880000
Solubility(mol/l): 0.014000
Class: Very soluble

Ali
LogS: -1.89
Solubility(mg/ml): 4.520000
Solubility(mol/l): 0.012900
Class: Very soluble

SilicosIT
LogS: -3.54
Solubility(mg/ml): 0.101000
Solubility(mol/l): 0.000289
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.54

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.84

78168858

O=C(c1cccc(n1)n1cccn1)Nc1ccc(c(c1F)F)F

Physiochemical Properties

Formula: C15H9F3N4O
Mol.Weight: 318.25
Heavy atoms: 23
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 75.45
TPSA: 59.81

Lipophilicity

ILOGP: 2.50
XLOGP3: 2.62
WLOGP: 4.01

MLOGP:3.05
Silicos ITLogP: 2.81
Consensus LogP:3.00

Water solubility

ESOL
LogS: -3.75
Solubility(mg/ml): 0.057000
Solubility(mol/l): 0.000179
Class: Soluble

Ali
LogS: -3.53
Solubility(mg/ml): 0.094800
Solubility(mol/l): 0.000298
Class: Soluble

SilicosIT
LogS: -5.89
Solubility(mg/ml): 0.000410
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.38

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 0
Synthetic Accessibility: 2.46

32963535

O=C(c1c[nH]c2c(c1=O)cccc2)NC1CCN(CC1)S(=O)(=O)C

Physiochemical Properties

Formula: C16H19N3O4S
Mol.Weight: 349.40
Heavy atoms: 24
Aromatic heavy atoms:10
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 95.26
TPSA: 107.72

Lipophilicity

ILOGP: 2.02
XLOGP3: 0.89
WLOGP: 1.38

MLOGP:-0.16
Silicos ITLogP: 1.13
Consensus LogP:1.05

Water solubility

ESOL
LogS: -2.61
Solubility(mg/ml): 0.855000
Solubility(mol/l): 0.002450
Class: Soluble

Ali
LogS: -2.74
Solubility(mg/ml): 0.640000
Solubility(mol/l): 0.001830
Class: Soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.014700
Solubility(mol/l): 0.000042
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.80

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.49

37730440

Cn1ncc(c1NS(=O)(=O)c1cn[nH]c1C)C(=O)[O-]

Physiochemical Properties

Formula: C9H10N5O4S
Mol.Weight: 284.27
Heavy atoms: 19
Aromatic heavy atoms:10
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 62.73
TPSA: 141.18

Lipophilicity

ILOGP: 0.25
XLOGP3: -0.14
WLOGP: -0.49

MLOGP:-0.83
Silicos ITLogP: -1.03
Consensus LogP:-0.45

Water solubility

ESOL
LogS: -1.64
Solubility(mg/ml): 6.520000
Solubility(mol/l): 0.022900
Class: Very soluble

Ali
LogS: -2.37
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.004260
Class: Soluble

SilicosIT
LogS: -1.89
Solubility(mg/ml): 3.700000
Solubility(mol/l): 0.013000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.13

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.85

37730486

CC[C@@H](N(S(=O)(=O)c1cn[nH]c1C)CC(=O)[O-])C

Physiochemical Properties

Formula: C10H16N3O4S
Mol.Weight: 274.32
Heavy atoms: 18
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 6
H-bond acceptors: 6
H-bond donors: 1
MR: 63.41
TPSA: 114.57

Lipophilicity

ILOGP: 0.94
XLOGP3: 0.68
WLOGP: 0.34

MLOGP:-0.51
Silicos ITLogP: 0.03
Consensus LogP:0.29

Water solubility

ESOL
LogS: -1.78
Solubility(mg/ml): 4.570000
Solubility(mol/l): 0.016600
Class: Very soluble

Ali
LogS: -2.66
Solubility(mg/ml): 0.596000
Solubility(mol/l): 0.002170
Class: Soluble

SilicosIT
LogS: -1.89
Solubility(mg/ml): 3.530000
Solubility(mol/l): 0.012900
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.49

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 3.09

Canonical SMILES

Physiochemical Properties

Formula: Formula
Mol.Weight: 0.00
Heavy atoms: 0
Aromatic heavy atoms:0
Fraction Csp3: 0.00
Rotatable bonds: 0
H-bond acceptors: 0
H-bond donors: 0
MR: 0.00
TPSA: 0.00

Lipophilicity

ILOGP: 0.00
XLOGP3: 0.00
WLOGP: 0.00

MLOGP:0.00
Silicos ITLogP: 0.00
Consensus LogP:0.00

Water solubility

ESOL
LogS: 0.00
Solubility(mg/ml): 0.000000
Solubility(mol/l): 0.000000
Class: ESOL Class

Ali
LogS: 0.00
Solubility(mg/ml): 0.000000
Solubility(mol/l): 0.000000
Class: Ali Class

SilicosIT
LogS: 0.00
Solubility(mg/ml): 0.000000
Solubility(mol/l): 0.000000
Class: Silicos-IT class

Phyarmacokinetics

GI Absorption: GI a
BBB permeant: BBB
Pgp substrate: Pgp
CYP1A2 inhibitor: CYP
CYP2C19: CYP
CYP2C9: CYP
CYp2D6: CYP
CYP3A4: CYP
Log kp: 0.00

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.00

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 0.00

63887176

CCNS(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1

Physiochemical Properties

Formula: C9H11N3O3S
Mol.Weight: 241.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 63.43
TPSA: 99.56

Lipophilicity

ILOGP: 0.64
XLOGP3: -0.59
WLOGP: -4.16

MLOGP:-0.22
Silicos ITLogP: 1.51
Consensus LogP:-0.56

Water solubility

ESOL
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.090400
Class: Very soluble

Ali
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.093400
Class: Very soluble

SilicosIT
LogS: -3.43
Solubility(mg/ml): 0.089400
Solubility(mol/l): 0.000371
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.19

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09

39962616

CCNS(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1

Physiochemical Properties

Formula: C9H11N3O3S
Mol.Weight: 241.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 63.43
TPSA: 99.56

Lipophilicity

ILOGP: 0.64
XLOGP3: -0.59
WLOGP: -4.16

MLOGP:-0.22
Silicos ITLogP: 1.51
Consensus LogP:-0.56

Water solubility

ESOL
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.090400
Class: Very soluble

Ali
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.093400
Class: Very soluble

SilicosIT
LogS: -3.43
Solubility(mg/ml): 0.089400
Solubility(mol/l): 0.000371
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.19

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09

20254485

[NH3+]CCNS(=O)(=O)N1CCCC1

Physiochemical Properties

Formula: C6H16N3O2S
Mol.Weight: 194.28
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 51.38
TPSA: 85.43

Lipophilicity

ILOGP: 1.27
XLOGP3: -1.21
WLOGP: -1.14

MLOGP:-4.25
Silicos ITLogP: -1.32
Consensus LogP:-1.33

Water solubility

ESOL
LogS: -0.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.959000
Class: Very soluble

Ali
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.814000
Class: Very soluble

SilicosIT
LogS: -0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.175000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.34

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66

19583672

[O-]C(=O)[C@H]1CCC[NH+]1S(=O)(=O)N(C)C

Physiochemical Properties

Formula: C7H14N2O4S
Mol.Weight: 222.26
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 53.11
TPSA: 90.33

Lipophilicity

ILOGP: 1.40
XLOGP3: -0.46
WLOGP: -2.71

MLOGP:-4.00
Silicos ITLogP: -1.91
Consensus LogP:-1.54

Water solubility

ESOL
LogS: -0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.186000
Class: Very soluble

Ali
LogS: -0.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.107000
Class: Very soluble

SilicosIT
LogS: 0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.070000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.98

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94

19583674

[O-]C(=O)[C@@H]1CCC[NH+]1S(=O)(=O)N(C)C

Physiochemical Properties

Formula: C7H14N2O4S
Mol.Weight: 222.26
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 53.11
TPSA: 90.33

Lipophilicity

ILOGP: 0.82
XLOGP3: -0.46
WLOGP: -2.71

MLOGP:-4.00
Silicos ITLogP: -1.91
Consensus LogP:-1.65

Water solubility

ESOL
LogS: -0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.186000
Class: Very soluble

Ali
LogS: -0.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.107000
Class: Very soluble

SilicosIT
LogS: 0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.070000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.98

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94

19391491

O=C(Cc1ccccc1N)Nc1scc(n1)C

Physiochemical Properties

Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.28
TPSA: 96.25

Lipophilicity

ILOGP: 1.98
XLOGP3: 1.78
WLOGP: 2.03

MLOGP:1.06
Silicos ITLogP: 2.82
Consensus LogP:1.93

Water solubility

ESOL
LogS: -2.71
Solubility(mg/ml): 0.483000
Solubility(mol/l): 0.001950
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.094100
Solubility(mol/l): 0.000381
Class: Soluble

SilicosIT
LogS: -4.25
Solubility(mg/ml): 0.013900
Solubility(mol/l): 0.000056
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.54

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.32

83052055

[NH3+]C[C@@H](c1nc2c([nH]1)OCCC2)CC(=O)[O-]

Physiochemical Properties

Formula: C10H15N3O3
Mol.Weight: 225.24
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 55.92
TPSA: 105.68

Lipophilicity

ILOGP: 1.02
XLOGP3: -2.84
WLOGP: -1.80

MLOGP:-4.45
Silicos ITLogP: 1.11
Consensus LogP:-1.39

Water solubility

ESOL
LogS: 0.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.850000
Class: Highly soluble

Ali
LogS: 1.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.69
Solubility(mg/ml): 4.640000
Solubility(mol/l): 0.020600
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.69

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.37

22263897

O=C(Cc1ccccc1C)Nc1[nH+]cccc1[O-]

Physiochemical Properties

Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 69.03
TPSA: 66.30

Lipophilicity

ILOGP: 1.87
XLOGP3: 1.97
WLOGP: 1.94

MLOGP:1.56
Silicos ITLogP: 2.42
Consensus LogP:1.95

Water solubility

ESOL
LogS: -2.81
Solubility(mg/ml): 0.373000
Solubility(mol/l): 0.001540
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.249000
Solubility(mol/l): 0.001030
Class: Soluble

SilicosIT
LogS: -4.77
Solubility(mg/ml): 0.004150
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.38

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01

75477923

O=C([C@H](c1ccccc1)O)Nc1scc(n1)C

Physiochemical Properties

Formula: C12H12N2O2S
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 67.04
TPSA: 90.46

Lipophilicity

ILOGP: 2.06
XLOGP3: 1.91
WLOGP: 1.61

MLOGP:0.79
Silicos ITLogP: 2.75
Consensus LogP:1.83

Water solubility

ESOL
LogS: -2.80
Solubility(mg/ml): 0.396000
Solubility(mol/l): 0.001590
Class: Soluble

Ali
LogS: -3.43
Solubility(mg/ml): 0.091600
Solubility(mol/l): 0.000369
Class: Soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.052100
Solubility(mol/l): 0.000210
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.46

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.84

49307376

Cc1scc(n1)C(=O)N[C@@H](c1ccccn1)C

Physiochemical Properties

Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.17
TPSA: 83.12

Lipophilicity

ILOGP: 2.69
XLOGP3: 1.83
WLOGP: 2.01

MLOGP:0.39
Silicos ITLogP: 3.19
Consensus LogP:2.02

Water solubility

ESOL
LogS: -2.74
Solubility(mg/ml): 0.449000
Solubility(mol/l): 0.001820
Class: Soluble

Ali
LogS: -3.20
Solubility(mg/ml): 0.158000
Solubility(mol/l): 0.000637
Class: Soluble

SilicosIT
LogS: -4.27
Solubility(mg/ml): 0.013300
Solubility(mol/l): 0.000054
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.51

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.86

18029019

O=C(Nc1[n-]ncn1)COc1cccc(c1)C

Physiochemical Properties

Formula: C11H11N4O2
Mol.Weight: 231.23
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 60.64
TPSA: 77.00

Lipophilicity

ILOGP: 0.09
XLOGP3: 1.56
WLOGP: 0.57

MLOGP:0.76
Silicos ITLogP: 1.43
Consensus LogP:0.88

Water solubility

ESOL
LogS: -2.41
Solubility(mg/ml): 0.909000
Solubility(mol/l): 0.003930
Class: Soluble

Ali
LogS: -2.79
Solubility(mg/ml): 0.378000
Solubility(mol/l): 0.001630
Class: Soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.027800
Solubility(mol/l): 0.000120
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.60

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03

74330276

Nc1cnc2c(c1)[nH]c(n2)COc1ccccc1

Physiochemical Properties

Formula: C13H12N4O
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 69.27
TPSA: 76.82

Lipophilicity

ILOGP: 1.12
XLOGP3: 1.57
WLOGP: 1.98

MLOGP:0.92
Silicos ITLogP: 2.14
Consensus LogP:1.55

Water solubility

ESOL
LogS: -2.74
Solubility(mg/ml): 0.440000
Solubility(mol/l): 0.001830
Class: Soluble

Ali
LogS: -2.79
Solubility(mg/ml): 0.386000
Solubility(mol/l): 0.001610
Class: Soluble

SilicosIT
LogS: -4.85
Solubility(mg/ml): 0.003400
Solubility(mol/l): 0.000014
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.65

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26

74327043

Fc1cnc2c(c1)[nH]c(n2)COc1ccccc1

Physiochemical Properties

Formula: C13H10FN3O
Mol.Weight: 243.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 64.83
TPSA: 50.80

Lipophilicity

ILOGP: 1.60
XLOGP3: 2.35
WLOGP: 2.94

MLOGP:1.89
Silicos ITLogP: 3.28
Consensus LogP:2.41

Water solubility

ESOL
LogS: -3.25
Solubility(mg/ml): 0.138000
Solubility(mol/l): 0.000566
Class: Soluble

Ali
LogS: -3.06
Solubility(mg/ml): 0.214000
Solubility(mol/l): 0.000878
Class: Soluble

SilicosIT
LogS: -5.49
Solubility(mg/ml): 0.000794
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.12

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34

6725892

O=C(Cc1ccccc1C)Nc1scc(n1)C

Physiochemical Properties

Formula: C13H14N2OS
Mol.Weight: 246.33
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 70.85
TPSA: 70.23

Lipophilicity

ILOGP: 2.49
XLOGP3: 2.82
WLOGP: 2.75

MLOGP:1.92
Silicos ITLogP: 4.03
Consensus LogP:2.80

Water solubility

ESOL
LogS: -3.36
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000438
Class: Soluble

Ali
LogS: -3.95
Solubility(mg/ml): 0.027500
Solubility(mol/l): 0.000112
Class: Soluble

SilicosIT
LogS: -5.00
Solubility(mg/ml): 0.002480
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -5.80

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.41

463563

O=C(Nc1scc(n1)C)Cc1ccc(cc1)C

Physiochemical Properties

Formula: C13H14N2OS
Mol.Weight: 246.33
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 70.85
TPSA: 70.23

Lipophilicity

ILOGP: 2.48
XLOGP3: 2.82
WLOGP: 2.75

MLOGP:1.92
Silicos ITLogP: 4.03
Consensus LogP:2.80

Water solubility

ESOL
LogS: -3.36
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000438
Class: Soluble

Ali
LogS: -3.95
Solubility(mg/ml): 0.027500
Solubility(mol/l): 0.000112
Class: Soluble

SilicosIT
LogS: -5.00
Solubility(mg/ml): 0.002480
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -5.80

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.36

60344110

O=C(Cc1ccccc1O)Nc1[nH+]cccc1[O-]

Physiochemical Properties

Formula: C13H12N2O3
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 66.09
TPSA: 86.53

Lipophilicity

ILOGP: 1.52
XLOGP3: 1.25
WLOGP: 1.34

MLOGP:0.73
Silicos ITLogP: 1.44
Consensus LogP:1.25

Water solubility

ESOL
LogS: -2.37
Solubility(mg/ml): 1.040000
Solubility(mol/l): 0.004250
Class: Soluble

Ali
LogS: -2.67
Solubility(mg/ml): 0.528000
Solubility(mol/l): 0.002160
Class: Soluble

SilicosIT
LogS: -3.80
Solubility(mg/ml): 0.038400
Solubility(mol/l): 0.000157
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.90

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96

36281946

Nc1cccc2c1nc([nH]2)COc1ccccc1

Physiochemical Properties

Formula: C14H13N3O
Mol.Weight: 239.27
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 71.48
TPSA: 63.93

Lipophilicity

ILOGP: 1.74
XLOGP3: 2.31
WLOGP: 2.58

MLOGP:1.61
Silicos ITLogP: 2.69
Consensus LogP:2.19

Water solubility

ESOL
LogS: -3.20
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000635
Class: Soluble

Ali
LogS: -3.29
Solubility(mg/ml): 0.122000
Solubility(mol/l): 0.000512
Class: Soluble

SilicosIT
LogS: -5.22
Solubility(mg/ml): 0.001440
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.12

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.26

8700631

[NH3+][C@@H]([C@H](C(=O)[O-])O)c1ccc(cc1)C

Physiochemical Properties

Formula: C10H13NO3
Mol.Weight: 195.22
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 50.94
TPSA: 88.00

Lipophilicity

ILOGP: 1.15
XLOGP3: -2.16
WLOGP: -1.94

MLOGP:-3.13
Silicos ITLogP: 0.58
Consensus LogP:-1.10

Water solubility

ESOL
LogS: 0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.550000
Class: Highly soluble

Ali
LogS: 0.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.950000
Class: Highly soluble

SilicosIT
LogS: -1.32
Solubility(mg/ml): 9.240000
Solubility(mol/l): 0.047300
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.02

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09

19398738

O=C(Nc1scc(n1)C)Cc1ccc(cc1)N

Physiochemical Properties

Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.28
TPSA: 96.25

Lipophilicity

ILOGP: 1.94
XLOGP3: 1.78
WLOGP: 2.03

MLOGP:1.06
Silicos ITLogP: 2.82
Consensus LogP:1.93

Water solubility

ESOL
LogS: -2.71
Solubility(mg/ml): 0.483000
Solubility(mol/l): 0.001950
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.094100
Solubility(mol/l): 0.000381
Class: Soluble

SilicosIT
LogS: -4.25
Solubility(mg/ml): 0.013900
Solubility(mol/l): 0.000056
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.54

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.30

57535487

[O-]C(=O)C[C@H](COc1cccc2c1nccc2)[NH3+]

Physiochemical Properties

Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 66.45
TPSA: 89.89

Lipophilicity

ILOGP: 1.45
XLOGP3: -1.77
WLOGP: -0.64

MLOGP:-3.18
Silicos ITLogP: 1.38
Consensus LogP:-0.55

Water solubility

ESOL
LogS: -0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.465000
Class: Very soluble

Ali
LogS: 0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.500000
Class: Highly soluble

SilicosIT
LogS: -3.32
Solubility(mg/ml): 0.118000
Solubility(mol/l): 0.000479
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.06

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61

26262584

O=C(Nc1[n-]ncn1)COc1cccc(c1)F

Physiochemical Properties

Formula: C10H8FN4O2
Mol.Weight: 235.19
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 1
MR: 55.64
TPSA: 77.00

Lipophilicity

ILOGP: 0.07
XLOGP3: 1.29
WLOGP: 0.82

MLOGP:0.89
Silicos ITLogP: 1.38
Consensus LogP:0.89

Water solubility

ESOL
LogS: -2.26
Solubility(mg/ml): 1.290000
Solubility(mol/l): 0.005500
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.732000
Solubility(mol/l): 0.003110
Class: Soluble

SilicosIT
LogS: -3.81
Solubility(mg/ml): 0.036300
Solubility(mol/l): 0.000154
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.82

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16

83330936

[O-]C(=O)[C@H](Cc1[nH]c2c(c1C)cccc2C)[NH3+]

Physiochemical Properties

Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 66.61
TPSA: 83.56

Lipophilicity

ILOGP: 1.34
XLOGP3: -0.52
WLOGP: -0.31

MLOGP:-2.58
Silicos ITLogP: 2.52
Consensus LogP:0.09

Water solubility

ESOL
LogS: -1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.071400
Class: Very soluble

Ali
LogS: -0.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.171000
Class: Very soluble

SilicosIT
LogS: -3.53
Solubility(mg/ml): 0.068100
Solubility(mol/l): 0.000293
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.09

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.48

3852303

[NH3+][C@@H]([C@H](C(=O)[O-])O)c1ccccc1

Physiochemical Properties

Formula: C9H11NO3
Mol.Weight: 181.19
Heavy atoms: 13
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 45.98
TPSA: 88.00

Lipophilicity

ILOGP: 0.79
XLOGP3: -2.52
WLOGP: -2.24

MLOGP:-3.43
Silicos ITLogP: 0.09
Consensus LogP:-1.46

Water solubility

ESOL
LogS: 0.48
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.020000
Class: Highly soluble

Ali
LogS: 1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.93
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.117000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.19

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96

19965560

c1ccc2c(c1)N[C@H](C2)c1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C15H13N3
Mol.Weight: 235.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 2
MR: 75.67
TPSA: 40.71

Lipophilicity

ILOGP: 2.04
XLOGP3: 3.07
WLOGP: 2.38

MLOGP:2.45
Silicos ITLogP: 3.33
Consensus LogP:2.65

Water solubility

ESOL
LogS: -3.78
Solubility(mg/ml): 0.038700
Solubility(mol/l): 0.000165
Class: Soluble

Ali
LogS: -3.59
Solubility(mg/ml): 0.060200
Solubility(mol/l): 0.000256
Class: Soluble

SilicosIT
LogS: -5.81
Solubility(mg/ml): 0.000367
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.56

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.62

22263300

O=C(Nc1[nH+]cccc1[O-])Cc1ccccc1

Physiochemical Properties

Formula: C13H12N2O2
Mol.Weight: 228.25
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 64.06
TPSA: 66.30

Lipophilicity

ILOGP: 1.72
XLOGP3: 1.60
WLOGP: 1.63

MLOGP:1.29
Silicos ITLogP: 1.92
Consensus LogP:1.63

Water solubility

ESOL
LogS: -2.52
Solubility(mg/ml): 0.687000
Solubility(mol/l): 0.003010
Class: Soluble

Ali
LogS: -2.60
Solubility(mg/ml): 0.568000
Solubility(mol/l): 0.002490
Class: Soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.009540
Solubility(mol/l): 0.000042
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.56

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.85

49340895

Cc1scc(n1)C(=O)N[C@@H](c1cccnc1)C

Physiochemical Properties

Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.17
TPSA: 83.12

Lipophilicity

ILOGP: 2.07
XLOGP3: 1.79
WLOGP: 2.01

MLOGP:0.39
Silicos ITLogP: 3.19
Consensus LogP:1.89

Water solubility

ESOL
LogS: -2.72
Solubility(mg/ml): 0.476000
Solubility(mol/l): 0.001920
Class: Soluble

Ali
LogS: -3.15
Solubility(mg/ml): 0.173000
Solubility(mol/l): 0.000701
Class: Soluble

SilicosIT
LogS: -4.27
Solubility(mg/ml): 0.013300
Solubility(mol/l): 0.000054
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.54

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.85

82260981

O=C(Nc1scc(n1)C)Cc1ccc(cc1)O

Physiochemical Properties

Formula: C12H12N2O2S
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 67.90
TPSA: 90.46

Lipophilicity

ILOGP: 1.96
XLOGP3: 2.10
WLOGP: 2.15

MLOGP:1.06
Silicos ITLogP: 3.06
Consensus LogP:2.07

Water solubility

ESOL
LogS: -2.92
Solubility(mg/ml): 0.300000
Solubility(mol/l): 0.001210
Class: Soluble

Ali
LogS: -3.63
Solubility(mg/ml): 0.058200
Solubility(mol/l): 0.000234
Class: Soluble

SilicosIT
LogS: -4.03
Solubility(mg/ml): 0.023000
Solubility(mol/l): 0.000093
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.32

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26

42417992

O=C(Nc1scc(n1)C)Cc1cccc(c1)O

Physiochemical Properties

Formula: C12H12N2O2S
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 67.90
TPSA: 90.46

Lipophilicity

ILOGP: 1.94
XLOGP3: 2.10
WLOGP: 2.15

MLOGP:1.06
Silicos ITLogP: 3.06
Consensus LogP:2.06

Water solubility

ESOL
LogS: -2.92
Solubility(mg/ml): 0.300000
Solubility(mol/l): 0.001210
Class: Soluble

Ali
LogS: -3.63
Solubility(mg/ml): 0.058200
Solubility(mol/l): 0.000234
Class: Soluble

SilicosIT
LogS: -4.03
Solubility(mg/ml): 0.023000
Solubility(mol/l): 0.000093
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.32

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30

82530075

CC(CNC(=O)[C@H](CC(=O)[O-])[NH3+])C

Physiochemical Properties

Formula: C8H16N2O3
Mol.Weight: 188.22
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 47.37
TPSA: 96.87

Lipophilicity

ILOGP: 1.05
XLOGP3: -2.79
WLOGP: -2.49

MLOGP:-3.99
Silicos ITLogP: -0.40
Consensus LogP:-1.72

Water solubility

ESOL
LogS: 1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.264000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.43

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.07

20186214

O=C(Nc1scc(n1)C)Cc1cccc(c1)N

Physiochemical Properties

Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.28
TPSA: 96.25

Lipophilicity

ILOGP: 1.93
XLOGP3: 1.78
WLOGP: 2.03

MLOGP:1.06
Silicos ITLogP: 2.82
Consensus LogP:1.93

Water solubility

ESOL
LogS: -2.71
Solubility(mg/ml): 0.483000
Solubility(mol/l): 0.001950
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.094100
Solubility(mol/l): 0.000381
Class: Soluble

SilicosIT
LogS: -4.25
Solubility(mg/ml): 0.013900
Solubility(mol/l): 0.000056
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.54

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.36

71812357

O=C(Nc1[nH+]cccc1[O-])Cc1ccc(cc1)C

Physiochemical Properties

Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 69.03
TPSA: 66.30

Lipophilicity

ILOGP: 1.96
XLOGP3: 1.97
WLOGP: 1.94

MLOGP:1.56
Silicos ITLogP: 2.42
Consensus LogP:1.97

Water solubility

ESOL
LogS: -2.81
Solubility(mg/ml): 0.373000
Solubility(mol/l): 0.001540
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.249000
Solubility(mol/l): 0.001030
Class: Soluble

SilicosIT
LogS: -4.77
Solubility(mg/ml): 0.004150
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.38

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.94

83100862

[NH3+]C[C@@H](c1cn2c(n1)cccc2C)CC(=O)[O-]

Physiochemical Properties

Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 63.34
TPSA: 85.07

Lipophilicity

ILOGP: 1.72
XLOGP3: -1.47
WLOGP: -0.89

MLOGP:-3.27
Silicos ITLogP: 0.77
Consensus LogP:-0.63

Water solubility

ESOL
LogS: -0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.325000
Class: Very soluble

Ali
LogS: 0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.540000
Class: Highly soluble

SilicosIT
LogS: -2.35
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004440
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.77

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.78

43258689

O=C(Nc1scc(n1)C)NCc1cccnc1

Physiochemical Properties

Formula: C11H12N4OS
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 66.87
TPSA: 95.15

Lipophilicity

ILOGP: 2.12
XLOGP3: 1.12
WLOGP: 1.83

MLOGP:0.50
Silicos ITLogP: 2.23
Consensus LogP:1.56

Water solubility

ESOL
LogS: -2.23
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.005840
Class: Soluble

Ali
LogS: -2.71
Solubility(mg/ml): 0.482000
Solubility(mol/l): 0.001940
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012800
Solubility(mol/l): 0.000051
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.02

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46

75976907

OCCc1nc2c(n1CC(=O)[O-])ccc(c2)N

Physiochemical Properties

Formula: C11H12N3O3
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 60.97
TPSA: 104.20

Lipophilicity

ILOGP: 0.80
XLOGP3: 0.06
WLOGP: -1.09

MLOGP:-0.15
Silicos ITLogP: 0.14
Consensus LogP:-0.05

Water solubility

ESOL
LogS: -1.46
Solubility(mg/ml): 8.160000
Solubility(mol/l): 0.034800
Class: Very soluble

Ali
LogS: -1.80
Solubility(mg/ml): 3.700000
Solubility(mol/l): 0.015800
Class: Very soluble

SilicosIT
LogS: -1.75
Solubility(mg/ml): 4.190000
Solubility(mol/l): 0.017900
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.69

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.26

8034657

Clc1cccc(c1)CNC(=O)c1ccccn1

Physiochemical Properties

Formula: C13H11ClN2O
Mol.Weight: 246.69
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 66.73
TPSA: 41.99

Lipophilicity

ILOGP: 2.08
XLOGP3: 2.58
WLOGP: 2.51

MLOGP:2.00
Silicos ITLogP: 3.04
Consensus LogP:2.44

Water solubility

ESOL
LogS: -3.25
Solubility(mg/ml): 0.138000
Solubility(mol/l): 0.000558
Class: Soluble

Ali
LogS: -3.11
Solubility(mg/ml): 0.191000
Solubility(mol/l): 0.000776
Class: Soluble

SilicosIT
LogS: -5.57
Solubility(mg/ml): 0.000666
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.97

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.66

72063741

O=C(Nc1ccccc1O)Cc1ccccc1O

Physiochemical Properties

Formula: C14H13NO3
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 69.29
TPSA: 69.56

Lipophilicity

ILOGP: 1.68
XLOGP3: 2.04
WLOGP: 2.09

MLOGP:1.81
Silicos ITLogP: 1.98
Consensus LogP:1.92

Water solubility

ESOL
LogS: -2.86
Solubility(mg/ml): 0.334000
Solubility(mol/l): 0.001370
Class: Soluble

Ali
LogS: -3.13
Solubility(mg/ml): 0.181000
Solubility(mol/l): 0.000743
Class: Soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.016200
Solubility(mol/l): 0.000067
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.34

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.69

75910965

C[C@H](c1ccccc1)NC(=O)c1n[nH]cn1

Physiochemical Properties

Formula: C11H12N4O
Mol.Weight: 216.24
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 58.67
TPSA: 70.67

Lipophilicity

ILOGP: 1.16
XLOGP3: 1.49
WLOGP: 0.97

MLOGP:0.50
Silicos ITLogP: 1.59
Consensus LogP:1.14

Water solubility

ESOL
LogS: -2.36
Solubility(mg/ml): 0.935000
Solubility(mol/l): 0.004320
Class: Soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.567000
Solubility(mol/l): 0.002620
Class: Soluble

SilicosIT
LogS: -3.82
Solubility(mg/ml): 0.032500
Solubility(mol/l): 0.000150
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.56

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.14

97256710

Cc1ccc2c(c1)c(n[nH]2)C(=O)Nc1n[nH]cn1

Physiochemical Properties

Formula: C11H10N6O
Mol.Weight: 242.24
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 65.21
TPSA: 99.35

Lipophilicity

ILOGP: 0.48
XLOGP3: 1.48
WLOGP: 1.05

MLOGP:0.48
Silicos ITLogP: 1.58
Consensus LogP:1.01

Water solubility

ESOL
LogS: -2.65
Solubility(mg/ml): 0.540000
Solubility(mol/l): 0.002230
Class: Soluble

Ali
LogS: -3.17
Solubility(mg/ml): 0.163000
Solubility(mol/l): 0.000671
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012500
Solubility(mol/l): 0.000052
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.73

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09

35694371

Nc1cccc(c1)C(=O)N[C@@H](c1ccccn1)C

Physiochemical Properties

Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.93
TPSA: 68.01

Lipophilicity

ILOGP: 2.03
XLOGP3: 1.38
WLOGP: 1.84

MLOGP:1.15
Silicos ITLogP: 1.88
Consensus LogP:1.66

Water solubility

ESOL
LogS: -2.43
Solubility(mg/ml): 0.887000
Solubility(mol/l): 0.003680
Class: Soluble

Ali
LogS: -2.41
Solubility(mg/ml): 0.936000
Solubility(mol/l): 0.003880
Class: Soluble

SilicosIT
LogS: -4.63
Solubility(mg/ml): 0.005710
Solubility(mol/l): 0.000024
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.79

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.24

66135347

OCc1c(C)n[nH]c1COc1ccc(c(c1)C)C

Physiochemical Properties

Formula: C14H18N2O2
Mol.Weight: 246.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 70.59
TPSA: 58.14

Lipophilicity

ILOGP: 1.91
XLOGP3: 1.96
WLOGP: 2.10

MLOGP:1.41
Silicos ITLogP: 3.71
Consensus LogP:2.22

Water solubility

ESOL
LogS: -2.79
Solubility(mg/ml): 0.399000
Solubility(mol/l): 0.001620
Class: Soluble

Ali
LogS: -2.81
Solubility(mg/ml): 0.385000
Solubility(mol/l): 0.001560
Class: Soluble

SilicosIT
LogS: -4.89
Solubility(mg/ml): 0.003140
Solubility(mol/l): 0.000013
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.41

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52

75999736

OCCc1nc2c(n1CCC(=O)[O-])ccc(c2)N

Physiochemical Properties

Formula: C12H14N3O3
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 65.78
TPSA: 104.20

Lipophilicity

ILOGP: 0.85
XLOGP3: -0.20
WLOGP: -0.70

MLOGP:0.13
Silicos ITLogP: 0.51
Consensus LogP:0.12

Water solubility

ESOL
LogS: -1.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.050900
Class: Very soluble

Ali
LogS: -1.53
Solubility(mg/ml): 7.300000
Solubility(mol/l): 0.029400
Class: Very soluble

SilicosIT
LogS: -2.15
Solubility(mg/ml): 1.760000
Solubility(mol/l): 0.007080
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.96

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.19

11735078

COC(=O)[C@H]([C@@H](c1nc2c([nH]1)cccc2)O)O

Physiochemical Properties

Formula: C11H12N2O4
Mol.Weight: 236.22
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 3
MR: 59.09
TPSA: 95.44

Lipophilicity

ILOGP: 1.04
XLOGP3: -0.06
WLOGP: -0.19

MLOGP:-0.41
Silicos ITLogP: 0.97
Consensus LogP:0.27

Water solubility

ESOL
LogS: -1.39
Solubility(mg/ml): 9.520000
Solubility(mol/l): 0.040300
Class: Very soluble

Ali
LogS: -1.49
Solubility(mg/ml): 7.590000
Solubility(mol/l): 0.032100
Class: Very soluble

SilicosIT
LogS: -1.94
Solubility(mg/ml): 2.700000
Solubility(mol/l): 0.011400
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.78

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.91

82980129

[O-]C(=O)C[C@H](c1cc2c([nH]1)c(C)ccc2)[NH3+]

Physiochemical Properties

Formula: C12H14N2O2
Mol.Weight: 218.25
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 61.64
TPSA: 83.56

Lipophilicity

ILOGP: 1.31
XLOGP3: -1.44
WLOGP: -0.43

MLOGP:-2.85
Silicos ITLogP: 2.02
Consensus LogP:-0.28

Water solubility

ESOL
LogS: -0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.313000
Class: Very soluble

Ali
LogS: 0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.540000
Class: Highly soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.156000
Solubility(mol/l): 0.000714
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.65

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33

83297586

[NH3+][C@@H](c1csc(n1)C1CC1)CC(=O)[O-]

Physiochemical Properties

Formula: C9H12N2O2S
Mol.Weight: 212.27
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 52.95
TPSA: 108.90

Lipophilicity

ILOGP: 1.52
XLOGP3: -2.32
WLOGP: -0.94

MLOGP:-3.78
Silicos ITLogP: 2.05
Consensus LogP:-0.70

Water solubility

ESOL
LogS: 0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.020000
Class: Highly soluble

Ali
LogS: 0.57
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.710000
Class: Highly soluble

SilicosIT
LogS: -1.37
Solubility(mg/ml): 9.080000
Solubility(mol/l): 0.042800
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.24

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.02

480150

O=C(Nc1ccccc1F)NCc1cccnc1

Physiochemical Properties

Formula: C13H12FN3O
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 66.19
TPSA: 54.02

Lipophilicity

ILOGP: 2.32
XLOGP3: 1.45
WLOGP: 2.62

MLOGP:1.83
Silicos ITLogP: 2.03
Consensus LogP:2.05

Water solubility

ESOL
LogS: -2.44
Solubility(mg/ml): 0.896000
Solubility(mol/l): 0.003650
Class: Soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.580000
Solubility(mol/l): 0.006450
Class: Soluble

SilicosIT
LogS: -5.28
Solubility(mg/ml): 0.001280
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.77

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.98

37177804

Nc1cccc(c1)[C@H](NC(=O)c1ccccn1)C

Physiochemical Properties

Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.93
TPSA: 68.01

Lipophilicity

ILOGP: 1.68
XLOGP3: 1.68
WLOGP: 1.84

MLOGP:1.15
Silicos ITLogP: 1.88
Consensus LogP:1.64

Water solubility

ESOL
LogS: -2.62
Solubility(mg/ml): 0.574000
Solubility(mol/l): 0.002380
Class: Soluble

Ali
LogS: -2.72
Solubility(mg/ml): 0.457000
Solubility(mol/l): 0.001890
Class: Soluble

SilicosIT
LogS: -4.63
Solubility(mg/ml): 0.005710
Solubility(mol/l): 0.000024
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.58

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.15

53200499

Nc1ccccc1Cc1nc2c([nH]1)cccc2C

Physiochemical Properties

Formula: C15H15N3
Mol.Weight: 237.30
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 74.92
TPSA: 54.70

Lipophilicity

ILOGP: 2.09
XLOGP3: 3.13
WLOGP: 3.05

MLOGP:2.45
Silicos ITLogP: 3.66
Consensus LogP:2.87

Water solubility

ESOL
LogS: -3.77
Solubility(mg/ml): 0.040500
Solubility(mol/l): 0.000171
Class: Soluble

Ali
LogS: -3.95
Solubility(mg/ml): 0.026800
Solubility(mol/l): 0.000113
Class: Soluble

SilicosIT
LogS: -5.87
Solubility(mg/ml): 0.000322
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.53

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.02

12138163

O=C(Nc1cccc(c1)N)COc1ccccc1

Physiochemical Properties

Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 71.17
TPSA: 64.35

Lipophilicity

ILOGP: 2.08
XLOGP3: 2.05
WLOGP: 2.10

MLOGP:1.81
Silicos ITLogP: 1.76
Consensus LogP:1.96

Water solubility

ESOL
LogS: -2.80
Solubility(mg/ml): 0.387000
Solubility(mol/l): 0.001600
Class: Soluble

Ali
LogS: -3.03
Solubility(mg/ml): 0.226000
Solubility(mol/l): 0.000934
Class: Soluble

SilicosIT
LogS: -4.71
Solubility(mg/ml): 0.004760
Solubility(mol/l): 0.000020
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -6.32

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.94

27982462

O=C(Cn1nc(cc1C)C)NCc1cccnc1

Physiochemical Properties

Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 68.32
TPSA: 59.81

Lipophilicity

ILOGP: 1.55
XLOGP3: 0.90
WLOGP: 1.06

MLOGP:0.37
Silicos ITLogP: 1.69
Consensus LogP:1.12

Water solubility

ESOL
LogS: -2.04
Solubility(mg/ml): 2.210000
Solubility(mol/l): 0.009040
Class: Soluble

Ali
LogS: -1.74
Solubility(mg/ml): 4.430000
Solubility(mol/l): 0.018100
Class: Very soluble

SilicosIT
LogS: -4.14
Solubility(mg/ml): 0.017500
Solubility(mol/l): 0.000072
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.15

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25

12981859

Cc1ccc(cc1)CNC(=O)c1ccc[nH]c1=O

Physiochemical Properties

Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 69.51
TPSA: 61.96

Lipophilicity

ILOGP: 2.35
XLOGP3: 2.10
WLOGP: 1.46

MLOGP:1.62
Silicos ITLogP: 3.04
Consensus LogP:2.11

Water solubility

ESOL
LogS: -2.89
Solubility(mg/ml): 0.309000
Solubility(mol/l): 0.001280
Class: Soluble

Ali
LogS: -3.03
Solubility(mg/ml): 0.225000
Solubility(mol/l): 0.000930
Class: Soluble

SilicosIT
LogS: -5.25
Solubility(mg/ml): 0.001370
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.29

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.83

51068715

CNc1cccc(n1)C(=O)NCc1ccccc1

Physiochemical Properties

Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 71.03
TPSA: 54.02

Lipophilicity

ILOGP: 2.48
XLOGP3: 2.27
WLOGP: 1.71

MLOGP:1.56
Silicos ITLogP: 2.11
Consensus LogP:2.03

Water solubility

ESOL
LogS: -2.93
Solubility(mg/ml): 0.284000
Solubility(mol/l): 0.001180
Class: Soluble

Ali
LogS: -3.04
Solubility(mg/ml): 0.219000
Solubility(mol/l): 0.000909
Class: Soluble

SilicosIT
LogS: -5.39
Solubility(mg/ml): 0.000978
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.16

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96

76014003

[O-]C(=O)Cn1c2ccc(cc2nc1C([NH3+])(C)C)N

Physiochemical Properties

Formula: C12H16N4O2
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 68.46
TPSA: 111.61

Lipophilicity

ILOGP: 0.70
XLOGP3: -2.34
WLOGP: -1.25

MLOGP:-3.55
Silicos ITLogP: -0.05
Consensus LogP:-1.30

Water solubility

ESOL
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.837000
Class: Very soluble

Ali
LogS: 0.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.410000
Class: Highly soluble

SilicosIT
LogS: -1.98
Solubility(mg/ml): 2.630000
Solubility(mol/l): 0.010600
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.48

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.49

19752680

Nc1ccc(cc1)Cc1nc2c([nH]1)cc(cn2)C

Physiochemical Properties

Formula: C14H14N4
Mol.Weight: 238.29
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.14
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 72.71
TPSA: 67.59

Lipophilicity

ILOGP: 1.33
XLOGP3: 2.39
WLOGP: 2.45

MLOGP:1.75
Silicos ITLogP: 3.10
Consensus LogP:2.20

Water solubility

ESOL
LogS: -3.31
Solubility(mg/ml): 0.117000
Solubility(mol/l): 0.000492
Class: Soluble

Ali
LogS: -3.45
Solubility(mg/ml): 0.084400
Solubility(mol/l): 0.000354
Class: Soluble

SilicosIT
LogS: -5.50
Solubility(mg/ml): 0.000762
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.06

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.16

49550419

O=C(Nc1ccccc1[C@@H](O)C)Cn1cncn1

Physiochemical Properties

Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 66.05
TPSA: 80.04

Lipophilicity

ILOGP: 1.41
XLOGP3: 1.07
WLOGP: 0.45

MLOGP:0.37
Silicos ITLogP: 0.42
Consensus LogP:0.74

Water solubility

ESOL
LogS: -2.16
Solubility(mg/ml): 1.690000
Solubility(mol/l): 0.006870
Class: Soluble

Ali
LogS: -2.34
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.004550
Class: Soluble

SilicosIT
LogS: -2.83
Solubility(mg/ml): 0.367000
Solubility(mol/l): 0.001490
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.04

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44

66135217

OCc1c(C)n[nH]c1COc1cc(C)cc(c1)C

Physiochemical Properties

Formula: C14H18N2O2
Mol.Weight: 246.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 70.59
TPSA: 58.14

Lipophilicity

ILOGP: 2.16
XLOGP3: 1.96
WLOGP: 2.10

MLOGP:1.41
Silicos ITLogP: 3.71
Consensus LogP:2.27

Water solubility

ESOL
LogS: -2.79
Solubility(mg/ml): 0.399000
Solubility(mol/l): 0.001620
Class: Soluble

Ali
LogS: -2.81
Solubility(mg/ml): 0.385000
Solubility(mol/l): 0.001560
Class: Soluble

SilicosIT
LogS: -4.89
Solubility(mg/ml): 0.003140
Solubility(mol/l): 0.000013
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.41

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52

82548339

[O-]C(=O)C[C@@H]([NH3+])C(=O)Nc1cccc(c1C)C

Physiochemical Properties

Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 64.10
TPSA: 96.87

Lipophilicity

ILOGP: 1.06
XLOGP3: -2.31
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.84

Water solubility

ESOL
LogS: 0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.660000
Class: Highly soluble

Ali
LogS: 0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.480000
Class: Highly soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.531000
Solubility(mol/l): 0.002250
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.38

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24

11009203

O=C(c1cnccn1)NCc1ccc(c(c1)C)F

Physiochemical Properties

Formula: C13H12FN3O
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 64.44
TPSA: 54.88

Lipophilicity

ILOGP: 1.73
XLOGP3: 1.35
WLOGP: 2.12

MLOGP:1.02
Silicos ITLogP: 2.77
Consensus LogP:1.80

Water solubility

ESOL
LogS: -2.44
Solubility(mg/ml): 0.890000
Solubility(mol/l): 0.003630
Class: Soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.930000
Solubility(mol/l): 0.007860
Class: Soluble

SilicosIT
LogS: -5.25
Solubility(mg/ml): 0.001390
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.84

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91

36285624

COCc1nc2c(n1[C@@H](C(=O)[O-])C)cccc2N

Physiochemical Properties

Formula: C12H14N3O3
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 65.70
TPSA: 93.20

Lipophilicity

ILOGP: 1.14
XLOGP3: 0.54
WLOGP: -0.07

MLOGP:0.13
Silicos ITLogP: 0.49
Consensus LogP:0.45

Water solubility

ESOL
LogS: -1.83
Solubility(mg/ml): 3.710000
Solubility(mol/l): 0.014900
Class: Very soluble

Ali
LogS: -2.07
Solubility(mg/ml): 2.120000
Solubility(mol/l): 0.008540
Class: Soluble

SilicosIT
LogS: -2.07
Solubility(mg/ml): 2.090000
Solubility(mol/l): 0.008430
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.43

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.91

83367270

N#Cc1c(NCCc2ccccc2)[nH]c(c1C)C

Physiochemical Properties

Formula: C15H17N3
Mol.Weight: 239.32
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 74.04
TPSA: 51.61

Lipophilicity

ILOGP: 2.75
XLOGP3: 4.02
WLOGP: 2.97

MLOGP:2.03
Silicos ITLogP: 3.94
Consensus LogP:3.14

Water solubility

ESOL
LogS: -4.04
Solubility(mg/ml): 0.021600
Solubility(mol/l): 0.000090
Class: Moderately soluble

Ali
LogS: -4.81
Solubility(mg/ml): 0.003740
Solubility(mol/l): 0.000016
Class: Moderately soluble

SilicosIT
LogS: -5.85
Solubility(mg/ml): 0.000336
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: Yes
Log kp: -4.91

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 2.38

26462310

Cc1ccc2c(c1)[nH]c(n2)[C@H](c1ccccc1)O

Physiochemical Properties

Formula: C15H14N2O
Mol.Weight: 238.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 71.67
TPSA: 48.91

Lipophilicity

ILOGP: 1.48
XLOGP3: 2.70
WLOGP: 2.63

MLOGP:2.18
Silicos ITLogP: 3.59
Consensus LogP:2.52

Water solubility

ESOL
LogS: -3.50
Solubility(mg/ml): 0.074800
Solubility(mol/l): 0.000314
Class: Soluble

Ali
LogS: -3.38
Solubility(mg/ml): 0.099300
Solubility(mol/l): 0.000417
Class: Soluble

SilicosIT
LogS: -5.29
Solubility(mg/ml): 0.001210
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.84

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.50

76081995

Nc1ccc2c(c1)[nH]c(n2)[C@H](c1ccccc1)N

Physiochemical Properties

Formula: C14H14N4
Mol.Weight: 238.29
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 72.66
TPSA: 80.72

Lipophilicity

ILOGP: 1.24
XLOGP3: 1.40
WLOGP: 1.88

MLOGP:1.34
Silicos ITLogP: 2.13
Consensus LogP:1.60

Water solubility

ESOL
LogS: -2.68
Solubility(mg/ml): 0.493000
Solubility(mol/l): 0.002070
Class: Soluble

Ali
LogS: -2.70
Solubility(mg/ml): 0.476000
Solubility(mol/l): 0.002000
Class: Soluble

SilicosIT
LogS: -4.76
Solubility(mg/ml): 0.004090
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.76

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.50

82540402

[O-]C(=O)C[C@H](C(=O)Nc1cccc(c1)F)[NH3+]

Physiochemical Properties

Formula: C10H11FN2O3
Mol.Weight: 226.20
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 54.12
TPSA: 96.87

Lipophilicity

ILOGP: 0.75
XLOGP3: -2.46
WLOGP: -1.26

MLOGP:-2.96
Silicos ITLogP: 0.47
Consensus LogP:-1.09

Water solubility

ESOL
LogS: 0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.290000
Class: Highly soluble

Ali
LogS: 0.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.270000
Class: Highly soluble

SilicosIT
LogS: -2.15
Solubility(mg/ml): 1.590000
Solubility(mol/l): 0.007030
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.43

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13

31895731

Cc1ccc(cc1)Cc1nc2c([nH]1)ccc(c2)N

Physiochemical Properties

Formula: C15H15N3
Mol.Weight: 237.30
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 74.92
TPSA: 54.70

Lipophilicity

ILOGP: 1.86
XLOGP3: 3.13
WLOGP: 3.05

MLOGP:2.45
Silicos ITLogP: 3.66
Consensus LogP:2.83

Water solubility

ESOL
LogS: -3.77
Solubility(mg/ml): 0.040500
Solubility(mol/l): 0.000171
Class: Soluble

Ali
LogS: -3.95
Solubility(mg/ml): 0.026800
Solubility(mol/l): 0.000113
Class: Soluble

SilicosIT
LogS: -5.87
Solubility(mg/ml): 0.000322
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.53

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.99

76078926

OCc1nc2c(n1[C@@H](C(=O)[O-])C)ccc(c2)N

Physiochemical Properties

Formula: C11H12N3O3
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 60.97
TPSA: 104.20

Lipophilicity

ILOGP: 0.97
XLOGP3: 0.00
WLOGP: -0.72

MLOGP:-0.15
Silicos ITLogP: -0.03
Consensus LogP:0.02

Water solubility

ESOL
LogS: -1.49
Solubility(mg/ml): 7.650000
Solubility(mol/l): 0.032700
Class: Very soluble

Ali
LogS: -1.74
Solubility(mg/ml): 4.270000
Solubility(mol/l): 0.018200
Class: Very soluble

SilicosIT
LogS: -1.37
Solubility(mg/ml): 9.920000
Solubility(mol/l): 0.042400
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.73

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.63

72337944

O=C(Cn1nc(cc1C)N)Nc1ccccc1O

Physiochemical Properties

Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 68.72
TPSA: 93.17

Lipophilicity

ILOGP: 1.43
XLOGP3: 0.93
WLOGP: 0.94

MLOGP:0.50
Silicos ITLogP: 0.18
Consensus LogP:0.79

Water solubility

ESOL
LogS: -2.14
Solubility(mg/ml): 1.780000
Solubility(mol/l): 0.007230
Class: Soluble

Ali
LogS: -2.47
Solubility(mg/ml): 0.829000
Solubility(mol/l): 0.003370
Class: Soluble

SilicosIT
LogS: -2.79
Solubility(mg/ml): 0.398000
Solubility(mol/l): 0.001610
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.14

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.25

57449845

OCCn1c2=[NH+]CCn2c2c1cccc2

Physiochemical Properties

Formula: C11H14N3O
Mol.Weight: 204.25
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 62.02
TPSA: 44.06

Lipophilicity

ILOGP: 1.74
XLOGP3: -0.07
WLOGP: -1.95

MLOGP:1.23
Silicos ITLogP: 1.40
Consensus LogP:0.47

Water solubility

ESOL
LogS: -1.37
Solubility(mg/ml): 8.630000
Solubility(mol/l): 0.042200
Class: Very soluble

Ali
LogS: -0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.395000
Class: Very soluble

SilicosIT
LogS: -2.10
Solubility(mg/ml): 1.610000
Solubility(mol/l): 0.007890
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.60

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.92

37177886

Cn1ncc(c1)C(=O)N[C@@H](c1ccccc1N)C

Physiochemical Properties

Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.18
TPSA: 72.94

Lipophilicity

ILOGP: 1.70
XLOGP3: 1.28
WLOGP: 1.18

MLOGP:0.91
Silicos ITLogP: 0.85
Consensus LogP:1.18

Water solubility

ESOL
LogS: -2.35
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004470
Class: Soluble

Ali
LogS: -2.41
Solubility(mg/ml): 0.948000
Solubility(mol/l): 0.003880
Class: Soluble

SilicosIT
LogS: -3.40
Solubility(mg/ml): 0.097700
Solubility(mol/l): 0.000400
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.88

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.21

72337997

O=C(Nc1ccccc1O)Cn1cc(c(n1)N)C

Physiochemical Properties

Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 68.72
TPSA: 93.17

Lipophilicity

ILOGP: 1.15
XLOGP3: 0.90
WLOGP: 0.94

MLOGP:0.50
Silicos ITLogP: 0.18
Consensus LogP:0.73

Water solubility

ESOL
LogS: -2.12
Solubility(mg/ml): 1.860000
Solubility(mol/l): 0.007550
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.891000
Solubility(mol/l): 0.003620
Class: Soluble

SilicosIT
LogS: -2.79
Solubility(mg/ml): 0.398000
Solubility(mol/l): 0.001610
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.16

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.30

16645007

Cc1ccc(cc1)CNC(=O)c1ccccc1O

Physiochemical Properties

Formula: C15H15NO2
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.91
TPSA: 49.33

Lipophilicity

ILOGP: 2.55
XLOGP3: 3.21
WLOGP: 2.48

MLOGP:2.65
Silicos ITLogP: 2.97
Consensus LogP:2.77

Water solubility

ESOL
LogS: -3.59
Solubility(mg/ml): 0.062400
Solubility(mol/l): 0.000258
Class: Soluble

Ali
LogS: -3.92
Solubility(mg/ml): 0.029100
Solubility(mol/l): 0.000121
Class: Soluble

SilicosIT
LogS: -5.14
Solubility(mg/ml): 0.001760
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.49

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.36

32819633

O=C(Nc1cccc2c1cccc2)CNC(=O)N

Physiochemical Properties

Formula: C13H13N3O2
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.08
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 69.17
TPSA: 84.22

Lipophilicity

ILOGP: 1.57
XLOGP3: 0.59
WLOGP: 1.26

MLOGP:1.36
Silicos ITLogP: 0.77
Consensus LogP:1.11

Water solubility

ESOL
LogS: -1.80
Solubility(mg/ml): 3.850000
Solubility(mol/l): 0.015800
Class: Very soluble

Ali
LogS: -1.93
Solubility(mg/ml): 2.840000
Solubility(mol/l): 0.011700
Class: Very soluble

SilicosIT
LogS: -4.13
Solubility(mg/ml): 0.018200
Solubility(mol/l): 0.000075
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.36

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.72

23143278

O=C(Cc1ccccc1Cl)Nc1[n-]ncn1

Physiochemical Properties

Formula: C10H8ClN4O
Mol.Weight: 235.65
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 59.16
TPSA: 67.77

Lipophilicity

ILOGP: 0.89
XLOGP3: 1.72
WLOGP: 1.08

MLOGP:1.58
Silicos ITLogP: 2.06
Consensus LogP:1.46

Water solubility

ESOL
LogS: -2.63
Solubility(mg/ml): 0.553000
Solubility(mol/l): 0.002350
Class: Soluble

Ali
LogS: -2.76
Solubility(mg/ml): 0.410000
Solubility(mol/l): 0.001740
Class: Soluble

SilicosIT
LogS: -4.41
Solubility(mg/ml): 0.009210
Solubility(mol/l): 0.000039
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.52

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.95

75999692

OCCc1nc2c(n1[C@@H](C(=O)[O-])C)ccc(c2)N

Physiochemical Properties

Formula: C12H14N3O3
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 65.78
TPSA: 104.20

Lipophilicity

ILOGP: 0.99
XLOGP3: 0.47
WLOGP: -0.53

MLOGP:0.13
Silicos ITLogP: 0.34
Consensus LogP:0.28

Water solubility

ESOL
LogS: -1.78
Solubility(mg/ml): 4.110000
Solubility(mol/l): 0.016500
Class: Very soluble

Ali
LogS: -2.23
Solubility(mg/ml): 1.470000
Solubility(mol/l): 0.005930
Class: Soluble

SilicosIT
LogS: -1.78
Solubility(mg/ml): 4.150000
Solubility(mol/l): 0.016700
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.48

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.80

36283665

C[C@@H](n1c(nc2c1cccc2N)C1CC1)C(=O)[O-]

Physiochemical Properties

Formula: C13H14N3O2
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 67.31
TPSA: 83.97

Lipophilicity

ILOGP: 1.32
XLOGP3: 1.43
WLOGP: 0.75

MLOGP:1.22
Silicos ITLogP: 1.08
Consensus LogP:1.16

Water solubility

ESOL
LogS: -2.43
Solubility(mg/ml): 0.913000
Solubility(mol/l): 0.003740
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.388000
Solubility(mol/l): 0.001590
Class: Soluble

SilicosIT
LogS: -2.14
Solubility(mg/ml): 1.760000
Solubility(mol/l): 0.007210
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.77

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.89

83336183

C[C@@H](n1c(nc2c1cccc2N)C1CC1)C(=O)[O-]

Physiochemical Properties

Formula: C13H14N3O2
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 67.31
TPSA: 83.97

Lipophilicity

ILOGP: 1.32
XLOGP3: 1.43
WLOGP: 0.75

MLOGP:1.22
Silicos ITLogP: 1.08
Consensus LogP:1.16

Water solubility

ESOL
LogS: -2.43
Solubility(mg/ml): 0.913000
Solubility(mol/l): 0.003740
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.388000
Solubility(mol/l): 0.001590
Class: Soluble

SilicosIT
LogS: -2.14
Solubility(mg/ml): 1.760000
Solubility(mol/l): 0.007210
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.77

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.89

20186407

O=C(Nc1ccccc1F)Cc1ccccc1N

Physiochemical Properties

Formula: C14H13FN2O
Mol.Weight: 244.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 69.60
TPSA: 55.12

Lipophilicity

ILOGP: 1.87
XLOGP3: 1.94
WLOGP: 2.83

MLOGP:2.79
Silicos ITLogP: 2.64
Consensus LogP:2.41

Water solubility

ESOL
LogS: -2.81
Solubility(mg/ml): 0.382000
Solubility(mol/l): 0.001560
Class: Soluble

Ali
LogS: -2.72
Solubility(mg/ml): 0.463000
Solubility(mol/l): 0.001900
Class: Soluble

SilicosIT
LogS: -5.25
Solubility(mg/ml): 0.001390
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.41

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.71

8700649

COc1ccc(cc1)[C@H]([C@H](C(=O)[O-])O)[NH3+]

Physiochemical Properties

Formula: C10H13NO4
Mol.Weight: 211.21
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 52.47
TPSA: 97.23

Lipophilicity

ILOGP: 1.12
XLOGP3: -2.55
WLOGP: -2.24

MLOGP:-3.69
Silicos ITLogP: 0.14
Consensus LogP:-1.44

Water solubility

ESOL
LogS: 0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.660000
Class: Highly soluble

Ali
LogS: 1.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.085300
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.40

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16

96896277

COc1cccc2c1[nH]c(c2C)C[C@@H](C(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C13H16N2O3
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 68.13
TPSA: 92.79

Lipophilicity

ILOGP: 1.40
XLOGP3: -0.91
WLOGP: -0.61

MLOGP:-3.14
Silicos ITLogP: 2.07
Consensus LogP:-0.24

Water solubility

ESOL
LogS: -0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.122000
Class: Very soluble

Ali
LogS: -0.56
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.278000
Class: Very soluble

SilicosIT
LogS: -3.27
Solubility(mg/ml): 0.133000
Solubility(mol/l): 0.000535
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.46

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.59

74701357

O=C(Cc1ccc[nH]1)Nc1cccc(c1)F

Physiochemical Properties

Formula: C12H11FN2O
Mol.Weight: 218.23
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 59.55
TPSA: 44.89

Lipophilicity

ILOGP: 1.55
XLOGP3: 1.62
WLOGP: 2.56

MLOGP:1.64
Silicos ITLogP: 2.89
Consensus LogP:2.05

Water solubility

ESOL
LogS: -2.46
Solubility(mg/ml): 0.760000
Solubility(mol/l): 0.003480
Class: Soluble

Ali
LogS: -2.17
Solubility(mg/ml): 1.460000
Solubility(mol/l): 0.006680
Class: Soluble

SilicosIT
LogS: -4.82
Solubility(mg/ml): 0.003330
Solubility(mol/l): 0.000015
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.48

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.82

23142249

O=C(Cc1ccccc1C)Nc1[n-]ncn1

Physiochemical Properties

Formula: C11H11N4O
Mol.Weight: 215.23
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 59.12
TPSA: 67.77

Lipophilicity

ILOGP: 0.78
XLOGP3: 1.46
WLOGP: 0.73

MLOGP:1.31
Silicos ITLogP: 1.89
Consensus LogP:1.23

Water solubility

ESOL
LogS: -2.34
Solubility(mg/ml): 0.986000
Solubility(mol/l): 0.004580
Class: Soluble

Ali
LogS: -2.49
Solubility(mg/ml): 0.697000
Solubility(mol/l): 0.003240
Class: Soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.014300
Solubility(mol/l): 0.000066
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.58

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.93

76043568

Nc1ccc2c(c1)nc(n2N)Cc1ccccc1

Physiochemical Properties

Formula: C14H14N4
Mol.Weight: 238.29
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 73.73
TPSA: 69.86

Lipophilicity

ILOGP: 1.62
XLOGP3: 2.47
WLOGP: 1.94

MLOGP:2.42
Silicos ITLogP: 1.39
Consensus LogP:1.97

Water solubility

ESOL
LogS: -3.36
Solubility(mg/ml): 0.104000
Solubility(mol/l): 0.000438
Class: Soluble

Ali
LogS: -3.58
Solubility(mg/ml): 0.062500
Solubility(mol/l): 0.000262
Class: Soluble

SilicosIT
LogS: -4.30
Solubility(mg/ml): 0.012100
Solubility(mol/l): 0.000051
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.00

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.43

32876666

Fc1cccc(c1)NC(=O)[C@@H](c1ccccc1)O

Physiochemical Properties

Formula: C14H12FNO2
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 66.36
TPSA: 49.33

Lipophilicity

ILOGP: 2.06
XLOGP3: 2.24
WLOGP: 2.40

MLOGP:2.52
Silicos ITLogP: 2.58
Consensus LogP:2.36

Water solubility

ESOL
LogS: -3.00
Solubility(mg/ml): 0.245000
Solubility(mol/l): 0.000998
Class: Soluble

Ali
LogS: -2.91
Solubility(mg/ml): 0.301000
Solubility(mol/l): 0.001230
Class: Soluble

SilicosIT
LogS: -4.67
Solubility(mg/ml): 0.005210
Solubility(mol/l): 0.000021
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.21

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.11

23574634

Fc1cccc(c1)C(=O)NCc1ccc(n1C)C

Physiochemical Properties

Formula: C14H15FN2O
Mol.Weight: 246.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 68.10
TPSA: 34.03

Lipophilicity

ILOGP: 2.36
XLOGP3: 1.97
WLOGP: 2.67

MLOGP:2.17
Silicos ITLogP: 2.83
Consensus LogP:2.40

Water solubility

ESOL
LogS: -2.80
Solubility(mg/ml): 0.394000
Solubility(mol/l): 0.001600
Class: Soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.004900
Class: Soluble

SilicosIT
LogS: -4.76
Solubility(mg/ml): 0.004240
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.40

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91

57801316

[O-]C(=O)[C@@H](n1c(C)nc2c1cc(C)c(c2)C)C

Physiochemical Properties

Formula: C13H15N2O2
Mol.Weight: 231.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 65.34
TPSA: 57.95

Lipophilicity

ILOGP: 1.89
XLOGP3: 2.66
WLOGP: 1.27

MLOGP:1.78
Silicos ITLogP: 2.29
Consensus LogP:1.98

Water solubility

ESOL
LogS: -3.21
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000617
Class: Soluble

Ali
LogS: -3.53
Solubility(mg/ml): 0.068500
Solubility(mol/l): 0.000296
Class: Soluble

SilicosIT
LogS: -3.06
Solubility(mg/ml): 0.200000
Solubility(mol/l): 0.000863
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.82

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.49

5009560

Cc1ccccc1CCNc1[nH]nc(c(=O)n1)C

Physiochemical Properties

Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 71.18
TPSA: 70.67

Lipophilicity

ILOGP: 1.89
XLOGP3: 1.47
WLOGP: 1.25

MLOGP:1.82
Silicos ITLogP: 2.91
Consensus LogP:1.87

Water solubility

ESOL
LogS: -2.51
Solubility(mg/ml): 0.755000
Solubility(mol/l): 0.003090
Class: Soluble

Ali
LogS: -2.56
Solubility(mg/ml): 0.672000
Solubility(mol/l): 0.002750
Class: Soluble

SilicosIT
LogS: -5.35
Solubility(mg/ml): 0.001100
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.75

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.67

75947416

[O-]C(=O)[C@@H](n1c(N)[nH+]c2c1ccc(c2)N)C

Physiochemical Properties

Formula: C10H12N4O2
Mol.Weight: 220.23
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 60.14
TPSA: 111.24

Lipophilicity

ILOGP: 0.43
XLOGP3: 0.51
WLOGP: -1.05

MLOGP:0.24
Silicos ITLogP: -0.62
Consensus LogP:-0.10

Water solubility

ESOL
LogS: -1.81
Solubility(mg/ml): 3.400000
Solubility(mol/l): 0.015500
Class: Very soluble

Ali
LogS: -2.42
Solubility(mg/ml): 0.844000
Solubility(mol/l): 0.003830
Class: Soluble

SilicosIT
LogS: -1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.065300
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.28

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.55

4243978

Nc1ccc(cc1)Cc1[nH]c2c(n1)ccc(c2)N

Physiochemical Properties

Formula: C14H14N4
Mol.Weight: 238.29
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 3
MR: 74.36
TPSA: 80.72

Lipophilicity

ILOGP: 1.19
XLOGP3: 2.08
WLOGP: 2.33

MLOGP:1.61
Silicos ITLogP: 2.43
Consensus LogP:1.93

Water solubility

ESOL
LogS: -3.11
Solubility(mg/ml): 0.184000
Solubility(mol/l): 0.000772
Class: Soluble

Ali
LogS: -3.40
Solubility(mg/ml): 0.093800
Solubility(mol/l): 0.000394
Class: Soluble

SilicosIT
LogS: -5.12
Solubility(mg/ml): 0.001800
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.28

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.97

40707010

CNc1ncnc(c1N)NCc1ccc(cc1)C

Physiochemical Properties

Formula: C13H17N5
Mol.Weight: 243.31
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 74.50
TPSA: 75.86

Lipophilicity

ILOGP: 2.11
XLOGP3: 2.02
WLOGP: 1.50

MLOGP:0.81
Silicos ITLogP: 1.44
Consensus LogP:1.58

Water solubility

ESOL
LogS: -2.85
Solubility(mg/ml): 0.343000
Solubility(mol/l): 0.001410
Class: Soluble

Ali
LogS: -3.24
Solubility(mg/ml): 0.140000
Solubility(mol/l): 0.000575
Class: Soluble

SilicosIT
LogS: -5.10
Solubility(mg/ml): 0.001930
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.35

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.14

41603554

Fc1ccc(cc1)CCNc1[nH]nc(c(=O)n1)C

Physiochemical Properties

Formula: C12H13FN4O
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 66.18
TPSA: 70.67

Lipophilicity

ILOGP: 1.80
XLOGP3: 1.21
WLOGP: 1.50

MLOGP:1.95
Silicos ITLogP: 2.84
Consensus LogP:1.86

Water solubility

ESOL
LogS: -2.37
Solubility(mg/ml): 1.060000
Solubility(mol/l): 0.004260
Class: Soluble

Ali
LogS: -2.29
Solubility(mg/ml): 1.270000
Solubility(mol/l): 0.005120
Class: Soluble

SilicosIT
LogS: -5.24
Solubility(mg/ml): 0.001440
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.96

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.60

12545334

Fc1ccc(cc1)C(=O)N[C@@H](c1ccccn1)C

Physiochemical Properties

Formula: C14H13FN2O
Mol.Weight: 244.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 66.49
TPSA: 41.99

Lipophilicity

ILOGP: 2.52
XLOGP3: 2.16
WLOGP: 2.81

MLOGP:2.13
Silicos ITLogP: 3.02
Consensus LogP:2.53

Water solubility

ESOL
LogS: -2.94
Solubility(mg/ml): 0.278000
Solubility(mol/l): 0.001140
Class: Soluble

Ali
LogS: -2.67
Solubility(mg/ml): 0.517000
Solubility(mol/l): 0.002120
Class: Soluble

SilicosIT
LogS: -5.26
Solubility(mg/ml): 0.001330
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.26

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.20

83333782

[O-]C(=O)[C@H](Cc1[nH]c2c(c1C)cccc2O)[NH3+]

Physiochemical Properties

Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 63.66
TPSA: 103.79

Lipophilicity

ILOGP: 0.90
XLOGP3: -1.24
WLOGP: -0.92

MLOGP:-3.41
Silicos ITLogP: 1.55
Consensus LogP:-0.62

Water solubility

ESOL
LogS: -0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.197000
Class: Very soluble

Ali
LogS: -0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.360000
Class: Very soluble

SilicosIT
LogS: -2.57
Solubility(mg/ml): 0.629000
Solubility(mol/l): 0.002690
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.61

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43

43866

O[C@H](c1nc2c([nH]1)cccc2)c1ccccc1

Physiochemical Properties

Formula: C14H12N2O
Mol.Weight: 224.26
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 66.71
TPSA: 48.91

Lipophilicity

ILOGP: 1.95
XLOGP3: 2.42
WLOGP: 2.32

MLOGP:1.93
Silicos ITLogP: 3.11
Consensus LogP:2.34

Water solubility

ESOL
LogS: -3.28
Solubility(mg/ml): 0.119000
Solubility(mol/l): 0.000530
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.182000
Solubility(mol/l): 0.000814
Class: Soluble

SilicosIT
LogS: -4.91
Solubility(mg/ml): 0.002770
Solubility(mol/l): 0.000012
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.95

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.31

59929519

Nc1cccc(c1)C(=O)NCc1ccc(nc1)C

Physiochemical Properties

Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 71.09
TPSA: 68.01

Lipophilicity

ILOGP: 1.93
XLOGP3: 1.34
WLOGP: 1.76

MLOGP:1.15
Silicos ITLogP: 2.18
Consensus LogP:1.67

Water solubility

ESOL
LogS: -2.41
Solubility(mg/ml): 0.940000
Solubility(mol/l): 0.003890
Class: Soluble

Ali
LogS: -2.37
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004270
Class: Soluble

SilicosIT
LogS: -4.98
Solubility(mg/ml): 0.002510
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.82

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.72

19515353

[O-]C(=O)[C@@H](NC(=O)c1cccc(c1O)C)C

Physiochemical Properties

Formula: C11H12NO4
Mol.Weight: 222.22
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 55.87
TPSA: 89.46

Lipophilicity

ILOGP: 1.84
XLOGP3: 2.61
WLOGP: -0.43

MLOGP:0.87
Silicos ITLogP: 0.89
Consensus LogP:1.16

Water solubility

ESOL
LogS: -2.88
Solubility(mg/ml): 0.296000
Solubility(mol/l): 0.001330
Class: Soluble

Ali
LogS: -4.14
Solubility(mg/ml): 0.016200
Solubility(mol/l): 0.000073
Class: Moderately soluble

SilicosIT
LogS: -2.03
Solubility(mg/ml): 2.090000
Solubility(mol/l): 0.009400
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.80

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.90

48333410

Cc1ccc(o1)C(=O)N[C@@H](c1cccnc1)C

Physiochemical Properties

Formula: C13H14N2O2
Mol.Weight: 230.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 63.76
TPSA: 55.13

Lipophilicity

ILOGP: 2.13
XLOGP3: 1.82
WLOGP: 2.15

MLOGP:0.66
Silicos ITLogP: 2.48
Consensus LogP:1.85

Water solubility

ESOL
LogS: -2.63
Solubility(mg/ml): 0.541000
Solubility(mol/l): 0.002350
Class: Soluble

Ali
LogS: -2.60
Solubility(mg/ml): 0.582000
Solubility(mol/l): 0.002530
Class: Soluble

SilicosIT
LogS: -4.59
Solubility(mg/ml): 0.005970
Solubility(mol/l): 0.000026
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.41

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.76

83014143

[O-]C(=O)C[C@H](c1cc2c([nH]1)c(O)ccc2)[NH3+]

Physiochemical Properties

Formula: C11H12N2O3
Mol.Weight: 220.22
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 58.70
TPSA: 103.79

Lipophilicity

ILOGP: 0.78
XLOGP3: -2.16
WLOGP: -1.03

MLOGP:-3.69
Silicos ITLogP: 1.05
Consensus LogP:-1.01

Water solubility

ESOL
LogS: -0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.865000
Class: Very soluble

Ali
LogS: 0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.240000
Class: Highly soluble

SilicosIT
LogS: -2.18
Solubility(mg/ml): 1.440000
Solubility(mol/l): 0.006550
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.18

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.28

83113209

COc1cccc2c1[nH]c(c2)[C@@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 63.17
TPSA: 92.79

Lipophilicity

ILOGP: 1.30
XLOGP3: -1.83
WLOGP: -0.72

MLOGP:-3.41
Silicos ITLogP: 1.56
Consensus LogP:-0.62

Water solubility

ESOL
LogS: -0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.540000
Class: Very soluble

Ali
LogS: 0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.510000
Class: Highly soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.304000
Solubility(mol/l): 0.001300
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.03

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44

75477259

O=C([C@H](c1ccccc1)O)Nc1nccs1

Physiochemical Properties

Formula: C11H10N2O2S
Mol.Weight: 234.27
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 62.08
TPSA: 90.46

Lipophilicity

ILOGP: 1.61
XLOGP3: 1.80
WLOGP: 1.30

MLOGP:0.51
Silicos ITLogP: 2.27
Consensus LogP:1.50

Water solubility

ESOL
LogS: -2.67
Solubility(mg/ml): 0.499000
Solubility(mol/l): 0.002130
Class: Soluble

Ali
LogS: -3.32
Solubility(mg/ml): 0.112000
Solubility(mol/l): 0.000480
Class: Soluble

SilicosIT
LogS: -3.29
Solubility(mg/ml): 0.120000
Solubility(mol/l): 0.000511
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.45

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66

89290618

O=C(Nc1cnccc1C)N[C@H](c1ccco1)C

Physiochemical Properties

Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 68.27
TPSA: 67.16

Lipophilicity

ILOGP: 2.38
XLOGP3: 1.22
WLOGP: 2.35

MLOGP:0.64
Silicos ITLogP: 1.70
Consensus LogP:1.66

Water solubility

ESOL
LogS: -2.25
Solubility(mg/ml): 1.370000
Solubility(mol/l): 0.005600
Class: Soluble

Ali
LogS: -2.23
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.005920
Class: Soluble

SilicosIT
LogS: -4.64
Solubility(mg/ml): 0.005660
Solubility(mol/l): 0.000023
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.93

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.04

82529298

CCCNC(=O)[C@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C7H14N2O3
Mol.Weight: 174.20
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 42.56
TPSA: 96.87

Lipophilicity

ILOGP: 0.94
XLOGP3: -3.22
WLOGP: -2.74

MLOGP:-4.32
Silicos ITLogP: -0.62
Consensus LogP:-1.99

Water solubility

ESOL
LogS: 1.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.287000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.65

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97

8700613

[NH3+][C@@H]([C@H](C(=O)[O-])O)c1ccc(cc1)C(F)(F)F

Physiochemical Properties

Formula: C10H10F3NO3
Mol.Weight: 249.19
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 50.98
TPSA: 88.00

Lipophilicity

ILOGP: 1.15
XLOGP3: -1.64
WLOGP: -0.07

MLOGP:-2.43
Silicos ITLogP: 1.22
Consensus LogP:-0.36

Water solubility

ESOL
LogS: -0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.448000
Class: Very soluble

Ali
LogS: 0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.010000
Class: Highly soluble

SilicosIT
LogS: -1.83
Solubility(mg/ml): 3.720000
Solubility(mol/l): 0.014900
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.98

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27

75947429

COc1ccc2c(c1)[nH+]c(n2CCC(=O)[O-])N

Physiochemical Properties

Formula: C11H13N3O3
Mol.Weight: 235.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 62.23
TPSA: 94.45

Lipophilicity

ILOGP: 0.83
XLOGP3: 0.30
WLOGP: -0.81

MLOGP:0.53
Silicos ITLogP: 0.29
Consensus LogP:0.23

Water solubility

ESOL
LogS: -1.62
Solubility(mg/ml): 5.710000
Solubility(mol/l): 0.024300
Class: Very soluble

Ali
LogS: -1.85
Solubility(mg/ml): 3.350000
Solubility(mol/l): 0.014300
Class: Very soluble

SilicosIT
LogS: -2.04
Solubility(mg/ml): 2.120000
Solubility(mol/l): 0.009020
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.52

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.98

75999714

OCCc1nc2c(n1CCC(=O)[O-])cccc2

Physiochemical Properties

Formula: C12H13N2O3
Mol.Weight: 233.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 61.37
TPSA: 78.18

Lipophilicity

ILOGP: 1.40
XLOGP3: 0.48
WLOGP: -0.29

MLOGP:0.68
Silicos ITLogP: 1.22
Consensus LogP:0.70

Water solubility

ESOL
LogS: -1.65
Solubility(mg/ml): 5.220000
Solubility(mol/l): 0.022400
Class: Very soluble

Ali
LogS: -1.69
Solubility(mg/ml): 4.750000
Solubility(mol/l): 0.020400
Class: Very soluble

SilicosIT
LogS: -2.51
Solubility(mg/ml): 0.719000
Solubility(mol/l): 0.003080
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.38

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00

43450732

COCCNC(=O)Nc1cccc(c1F)Cl

Physiochemical Properties

Formula: C10H12ClFN2O2
Mol.Weight: 246.67
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 59.61
TPSA: 50.36

Lipophilicity

ILOGP: 2.20
XLOGP3: 1.51
WLOGP: 2.48

MLOGP:2.20
Silicos ITLogP: 1.95
Consensus LogP:2.07

Water solubility

ESOL
LogS: -2.20
Solubility(mg/ml): 1.550000
Solubility(mol/l): 0.006280
Class: Soluble

Ali
LogS: -2.18
Solubility(mg/ml): 1.650000
Solubility(mol/l): 0.006670
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012700
Solubility(mol/l): 0.000052
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.73

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17

83330477

[O-]C(=O)[C@H](Cc1ccc2c(n1)c(O)ccc2)[NH3+]

Physiochemical Properties

Formula: C12H12N2O3
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 62.14
TPSA: 100.89

Lipophilicity

ILOGP: 1.34
XLOGP3: -1.37
WLOGP: -1.16

MLOGP:-3.45
Silicos ITLogP: 0.99
Consensus LogP:-0.73

Water solubility

ESOL
LogS: -0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.222000
Class: Very soluble

Ali
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.565000
Class: Very soluble

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.582000
Solubility(mol/l): 0.002510
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.69

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22

26462372

Fc1ccc2c(c1)[nH]c(n2)[C@H](c1ccccc1)O

Physiochemical Properties

Formula: C14H11FN2O
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 66.67
TPSA: 48.91

Lipophilicity

ILOGP: 1.45
XLOGP3: 2.43
WLOGP: 2.88

MLOGP:2.32
Silicos ITLogP: 3.51
Consensus LogP:2.52

Water solubility

ESOL
LogS: -3.36
Solubility(mg/ml): 0.106000
Solubility(mol/l): 0.000439
Class: Soluble

Ali
LogS: -3.10
Solubility(mg/ml): 0.192000
Solubility(mol/l): 0.000794
Class: Soluble

SilicosIT
LogS: -5.19
Solubility(mg/ml): 0.001570
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.05

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.60

12526666

O=C(Nc1ncccc1C)Cc1ccccc1C

Physiochemical Properties

Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 72.97
TPSA: 41.99

Lipophilicity

ILOGP: 2.55
XLOGP3: 2.69
WLOGP: 2.69

MLOGP:2.40
Silicos ITLogP: 3.40
Consensus LogP:2.75

Water solubility

ESOL
LogS: -3.25
Solubility(mg/ml): 0.134000
Solubility(mol/l): 0.000557
Class: Soluble

Ali
LogS: -3.22
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000596
Class: Soluble

SilicosIT
LogS: -5.73
Solubility(mg/ml): 0.000450
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.86

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.04

39956826

Clc1cccc(n1)C(=O)NCc1ccccc1

Physiochemical Properties

Formula: C13H11ClN2O
Mol.Weight: 246.69
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 66.73
TPSA: 41.99

Lipophilicity

ILOGP: 2.67
XLOGP3: 2.92
WLOGP: 2.51

MLOGP:2.00
Silicos ITLogP: 3.04
Consensus LogP:2.63

Water solubility

ESOL
LogS: -3.47
Solubility(mg/ml): 0.084100
Solubility(mol/l): 0.000341
Class: Soluble

Ali
LogS: -3.46
Solubility(mg/ml): 0.084900
Solubility(mol/l): 0.000344
Class: Soluble

SilicosIT
LogS: -5.57
Solubility(mg/ml): 0.000666
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.73

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.84

41528281

Cc1ccc(o1)CNc1ncnc2c1[nH]nc2C

Physiochemical Properties

Formula: C12H13N5O
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 67.67
TPSA: 79.63

Lipophilicity

ILOGP: 1.61
XLOGP3: 1.63
WLOGP: 1.83

MLOGP:0.42
Silicos ITLogP: 2.39
Consensus LogP:1.58

Water solubility

ESOL
LogS: -2.75
Solubility(mg/ml): 0.430000
Solubility(mol/l): 0.001770
Class: Soluble

Ali
LogS: -2.91
Solubility(mg/ml): 0.296000
Solubility(mol/l): 0.001220
Class: Soluble

SilicosIT
LogS: -5.13
Solubility(mg/ml): 0.001790
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.63

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.55

32540565

Cc1csc2c1ncn(c2=O)Cc1ncc[nH]1

Physiochemical Properties

Formula: C11H10N4OS
Mol.Weight: 246.29
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.18
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 66.74
TPSA: 91.81

Lipophilicity

ILOGP: 1.17
XLOGP3: 0.94
WLOGP: 1.54

MLOGP:0.61
Silicos ITLogP: 3.05
Consensus LogP:1.46

Water solubility

ESOL
LogS: -2.44
Solubility(mg/ml): 0.901000
Solubility(mol/l): 0.003660
Class: Soluble

Ali
LogS: -2.45
Solubility(mg/ml): 0.865000
Solubility(mol/l): 0.003510
Class: Soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.036300
Solubility(mol/l): 0.000147
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.13

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.64

69529878

Cc1ccc(cn1)CNC(=O)c1cccc(n1)C

Physiochemical Properties

Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 69.45
TPSA: 54.88

Lipophilicity

ILOGP: 2.51
XLOGP3: 1.69
WLOGP: 1.87

MLOGP:0.88
Silicos ITLogP: 2.85
Consensus LogP:1.96

Water solubility

ESOL
LogS: -2.63
Solubility(mg/ml): 0.566000
Solubility(mol/l): 0.002340
Class: Soluble

Ali
LogS: -2.46
Solubility(mg/ml): 0.842000
Solubility(mol/l): 0.003490
Class: Soluble

SilicosIT
LogS: -5.36
Solubility(mg/ml): 0.001060
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -6.57

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99

8700625

[O-]C(=O)[C@@H]([C@@H](c1cccc(c1)C)[NH3+])O

Physiochemical Properties

Formula: C10H13NO3
Mol.Weight: 195.22
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 50.94
TPSA: 88.00

Lipophilicity

ILOGP: 1.05
XLOGP3: -2.16
WLOGP: -1.94

MLOGP:-3.13
Silicos ITLogP: 0.58
Consensus LogP:-1.12

Water solubility

ESOL
LogS: 0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.550000
Class: Highly soluble

Ali
LogS: 0.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.950000
Class: Highly soluble

SilicosIT
LogS: -1.32
Solubility(mg/ml): 9.240000
Solubility(mol/l): 0.047300
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.02

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13

41050633

Nc1n[nH]c(n1)CCNc1ccccc1

Physiochemical Properties

Formula: C10H13N5
Mol.Weight: 203.24
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 59.39
TPSA: 79.62

Lipophilicity

ILOGP: 0.87
XLOGP3: 1.61
WLOGP: 0.86

MLOGP:0.96
Silicos ITLogP: 1.16
Consensus LogP:1.09

Water solubility

ESOL
LogS: -2.39
Solubility(mg/ml): 0.822000
Solubility(mol/l): 0.004050
Class: Soluble

Ali
LogS: -2.89
Solubility(mg/ml): 0.259000
Solubility(mol/l): 0.001280
Class: Soluble

SilicosIT
LogS: -3.89
Solubility(mg/ml): 0.026300
Solubility(mol/l): 0.000129
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.40

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19

38055011

Nc1cccc(c1)OCc1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C14H13N3O
Mol.Weight: 239.27
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 71.48
TPSA: 63.93

Lipophilicity

ILOGP: 1.86
XLOGP3: 2.31
WLOGP: 2.58

MLOGP:1.61
Silicos ITLogP: 2.69
Consensus LogP:2.21

Water solubility

ESOL
LogS: -3.20
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000635
Class: Soluble

Ali
LogS: -3.29
Solubility(mg/ml): 0.122000
Solubility(mol/l): 0.000512
Class: Soluble

SilicosIT
LogS: -5.22
Solubility(mg/ml): 0.001440
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.12

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.14

37395387

O=C(Nc1cc(nn1C)C)CNc1ccccc1

Physiochemical Properties

Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 71.59
TPSA: 58.95

Lipophilicity

ILOGP: 1.47
XLOGP3: 1.85
WLOGP: 1.40

MLOGP:1.32
Silicos ITLogP: 1.09
Consensus LogP:1.42

Water solubility

ESOL
LogS: -2.64
Solubility(mg/ml): 0.557000
Solubility(mol/l): 0.002280
Class: Soluble

Ali
LogS: -2.71
Solubility(mg/ml): 0.478000
Solubility(mol/l): 0.001950
Class: Soluble

SilicosIT
LogS: -4.17
Solubility(mg/ml): 0.016700
Solubility(mol/l): 0.000068
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.48

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21

63063453

O=C([C@H](c1ccccc1)O)Nc1ccc(cc1)N

Physiochemical Properties

Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 70.81
TPSA: 75.35

Lipophilicity

ILOGP: 1.35
XLOGP3: 1.46
WLOGP: 1.43

MLOGP:1.54
Silicos ITLogP: 1.44
Consensus LogP:1.44

Water solubility

ESOL
LogS: -2.49
Solubility(mg/ml): 0.782000
Solubility(mol/l): 0.003230
Class: Soluble

Ali
LogS: -2.65
Solubility(mg/ml): 0.544000
Solubility(mol/l): 0.002250
Class: Soluble

SilicosIT
LogS: -4.04
Solubility(mg/ml): 0.022300
Solubility(mol/l): 0.000092
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.74

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.99

71558875

[O-]C(=O)CCc1[nH]c([nH+]c1C)c1cccc(c1)C

Physiochemical Properties

Formula: C14H16N2O2
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 69.26
TPSA: 70.06

Lipophilicity

ILOGP: 1.81
XLOGP3: 2.28
WLOGP: 0.80

MLOGP:1.74
Silicos ITLogP: 3.59
Consensus LogP:2.04

Water solubility

ESOL
LogS: -2.98
Solubility(mg/ml): 0.256000
Solubility(mol/l): 0.001050
Class: Soluble

Ali
LogS: -3.39
Solubility(mg/ml): 0.099900
Solubility(mol/l): 0.000409
Class: Soluble

SilicosIT
LogS: -4.72
Solubility(mg/ml): 0.004700
Solubility(mol/l): 0.000019
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.17

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52

83339281

[NH3+][C@@H](c1csc(n1)C1CCCC1)CC(=O)[O-]

Physiochemical Properties

Formula: C11H16N2O2S
Mol.Weight: 240.32
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 62.57
TPSA: 108.90

Lipophilicity

ILOGP: 1.97
XLOGP3: -1.24
WLOGP: -0.10

MLOGP:-3.19
Silicos ITLogP: 2.54
Consensus LogP:0.00

Water solubility

ESOL
LogS: -0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.305000
Class: Very soluble

Ali
LogS: -0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.281000
Class: Very soluble

SilicosIT
LogS: -1.93
Solubility(mg/ml): 2.840000
Solubility(mol/l): 0.011800
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.65

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.24

20035856

O=C(Nc1cccc(c1)F)CNc1ccccc1

Physiochemical Properties

Formula: C14H13FN2O
Mol.Weight: 244.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 69.54
TPSA: 41.13

Lipophilicity

ILOGP: 1.79
XLOGP3: 2.91
WLOGP: 2.91

MLOGP:2.79
Silicos ITLogP: 2.58
Consensus LogP:2.60

Water solubility

ESOL
LogS: -3.35
Solubility(mg/ml): 0.109000
Solubility(mol/l): 0.000446
Class: Soluble

Ali
LogS: -3.43
Solubility(mg/ml): 0.089800
Solubility(mol/l): 0.000368
Class: Soluble

SilicosIT
LogS: -5.66
Solubility(mg/ml): 0.000539
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.72

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.80

26261209

O=C(Nc1ncn[n-]1)Cc1ccc(cc1)C

Physiochemical Properties

Formula: C11H11N4O
Mol.Weight: 215.23
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 59.12
TPSA: 67.77

Lipophilicity

ILOGP: 0.99
XLOGP3: 1.46
WLOGP: 0.73

MLOGP:1.31
Silicos ITLogP: 1.89
Consensus LogP:1.28

Water solubility

ESOL
LogS: -2.34
Solubility(mg/ml): 0.986000
Solubility(mol/l): 0.004580
Class: Soluble

Ali
LogS: -2.49
Solubility(mg/ml): 0.697000
Solubility(mol/l): 0.003240
Class: Soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.014300
Solubility(mol/l): 0.000066
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.58

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.86

37288935

Cc1ccc2c(c1)[nH]c(n2)[C@H]1Cc2c(N1)cccc2

Physiochemical Properties

Formula: C16H15N3
Mol.Weight: 249.31
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.19
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 2
MR: 80.64
TPSA: 40.71

Lipophilicity

ILOGP: 1.89
XLOGP3: 3.43
WLOGP: 2.68

MLOGP:2.70
Silicos ITLogP: 3.81
Consensus LogP:2.90

Water solubility

ESOL
LogS: -4.06
Solubility(mg/ml): 0.021500
Solubility(mol/l): 0.000086
Class: Moderately soluble

Ali
LogS: -3.97
Solubility(mg/ml): 0.027000
Solubility(mol/l): 0.000108
Class: Soluble

SilicosIT
LogS: -6.19
Solubility(mg/ml): 0.000160
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.39

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.76

8700595

[NH3+][C@@H]([C@H](C(=O)[O-])O)c1ccc(cc1)F

Physiochemical Properties

Formula: C9H10FNO3
Mol.Weight: 199.18
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 45.94
TPSA: 88.00

Lipophilicity

ILOGP: 1.01
XLOGP3: -2.42
WLOGP: -1.68

MLOGP:-3.01
Silicos ITLogP: 0.53
Consensus LogP:-1.11

Water solubility

ESOL
LogS: 0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.140000
Class: Highly soluble

Ali
LogS: 1.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.060500
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.23

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15

75450217

CCC(=O)Nc1ccc(cc1)[C@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 63.94
TPSA: 96.87

Lipophilicity

ILOGP: 1.37
XLOGP3: -2.32
WLOGP: -1.06

MLOGP:-2.80
Silicos ITLogP: 0.91
Consensus LogP:-0.78

Water solubility

ESOL
LogS: 0.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.960000
Class: Highly soluble

Ali
LogS: 0.82
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.640000
Class: Highly soluble

SilicosIT
LogS: -2.67
Solubility(mg/ml): 0.511000
Solubility(mol/l): 0.002160
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.39

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.89

33849405

[O-]C(=O)[C@H]1NC(=C2C(=c3ccccc3=[NH+]2)C1)C

Physiochemical Properties

Formula: C13H12N2O2
Mol.Weight: 228.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.23
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 68.78
TPSA: 66.13

Lipophilicity

ILOGP: 1.58
XLOGP3: 1.11
WLOGP: -3.87

MLOGP:-1.46
Silicos ITLogP: 2.24
Consensus LogP:-0.08

Water solubility

ESOL
LogS: -2.15
Solubility(mg/ml): 1.620000
Solubility(mol/l): 0.007090
Class: Soluble

Ali
LogS: -2.09
Solubility(mg/ml): 1.850000
Solubility(mol/l): 0.008100
Class: Soluble

SilicosIT
LogS: -3.37
Solubility(mg/ml): 0.097100
Solubility(mol/l): 0.000426
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.90

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 4.11

48484629

O=C(c1ccc[nH]1)NCc1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C13H12N4O
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 67.93
TPSA: 73.57

Lipophilicity

ILOGP: 1.07
XLOGP3: 1.42
WLOGP: 1.67

MLOGP:0.62
Silicos ITLogP: 2.51
Consensus LogP:1.46

Water solubility

ESOL
LogS: -2.54
Solubility(mg/ml): 0.700000
Solubility(mol/l): 0.002910
Class: Soluble

Ali
LogS: -2.57
Solubility(mg/ml): 0.647000
Solubility(mol/l): 0.002690
Class: Soluble

SilicosIT
LogS: -5.05
Solubility(mg/ml): 0.002140
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.76

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.71

10809228

O=C(Nc1ccccc1Cl)Cn1cncc1

Physiochemical Properties

Formula: C11H10ClN3O
Mol.Weight: 235.67
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 62.33
TPSA: 46.92

Lipophilicity

ILOGP: 1.90
XLOGP3: 1.64
WLOGP: 1.98

MLOGP:1.06
Silicos ITLogP: 1.53
Consensus LogP:1.62

Water solubility

ESOL
LogS: -2.58
Solubility(mg/ml): 0.621000
Solubility(mol/l): 0.002640
Class: Soluble

Ali
LogS: -2.24
Solubility(mg/ml): 1.360000
Solubility(mol/l): 0.005780
Class: Soluble

SilicosIT
LogS: -3.96
Solubility(mg/ml): 0.026100
Solubility(mol/l): 0.000111
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.57

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.90

32036768

COCc1ccc(cc1)CNC(=O)c1ccco1

Physiochemical Properties

Formula: C14H15NO3
Mol.Weight: 245.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 67.05
TPSA: 51.47

Lipophilicity

ILOGP: 2.58
XLOGP3: 1.46
WLOGP: 2.05

MLOGP:0.92
Silicos ITLogP: 2.73
Consensus LogP:1.95

Water solubility

ESOL
LogS: -2.34
Solubility(mg/ml): 1.130000
Solubility(mol/l): 0.004610
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.750000
Solubility(mol/l): 0.007130
Class: Soluble

SilicosIT
LogS: -5.07
Solubility(mg/ml): 0.002080
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.76

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19

72063404

O=C(N[C@H](c1ccncc1)C)Nc1ccn(n1)C

Physiochemical Properties

Formula: C12H15N5O
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 68.08
TPSA: 71.84

Lipophilicity

ILOGP: 2.10
XLOGP3: 0.40
WLOGP: 1.18

MLOGP:0.78
Silicos ITLogP: 0.25
Consensus LogP:0.94

Water solubility

ESOL
LogS: -1.73
Solubility(mg/ml): 4.520000
Solubility(mol/l): 0.018400
Class: Very soluble

Ali
LogS: -1.47
Solubility(mg/ml): 8.220000
Solubility(mol/l): 0.033500
Class: Very soluble

SilicosIT
LogS: -3.44
Solubility(mg/ml): 0.089900
Solubility(mol/l): 0.000366
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.51

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.76

83132146

[O-]C(=O)C[C@H](c1cc2c([nH]1)cccc2Cl)[NH3+]

Physiochemical Properties

Formula: C11H11ClN2O2
Mol.Weight: 238.67
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 61.68
TPSA: 83.56

Lipophilicity

ILOGP: 1.15
XLOGP3: -1.18
WLOGP: -0.08

MLOGP:-2.58
Silicos ITLogP: 2.17
Consensus LogP:-0.10

Water solubility

ESOL
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.160000
Class: Very soluble

Ali
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.829000
Class: Very soluble

SilicosIT
LogS: -3.37
Solubility(mg/ml): 0.101000
Solubility(mol/l): 0.000423
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.59

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.28

9927129

[O-]C(=O)[C@H](Sc1c2nc[nH]c2nc([nH+]1)N)C

Physiochemical Properties

Formula: C8H9N5O2S
Mol.Weight: 239.25
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 58.15
TPSA: 147.16

Lipophilicity

ILOGP: 0.38
XLOGP3: 0.59
WLOGP: -1.41

MLOGP:-0.78
Silicos ITLogP: 0.26
Consensus LogP:-0.19

Water solubility

ESOL
LogS: -1.91
Solubility(mg/ml): 2.920000
Solubility(mol/l): 0.012200
Class: Very soluble

Ali
LogS: -3.25
Solubility(mg/ml): 0.133000
Solubility(mol/l): 0.000557
Class: Soluble

SilicosIT
LogS: -1.74
Solubility(mg/ml): 4.400000
Solubility(mol/l): 0.018400
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.34

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.00

17354630

Nc1ncc2c(n1)nc([nH]2)[C@H](c1ccccc1)O

Physiochemical Properties

Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 3
MR: 66.70
TPSA: 100.71

Lipophilicity

ILOGP: 0.96
XLOGP3: 0.60
WLOGP: 0.70

MLOGP:-0.02
Silicos ITLogP: 1.28
Consensus LogP:0.70

Water solubility

ESOL
LogS: -2.20
Solubility(mg/ml): 1.530000
Solubility(mol/l): 0.006330
Class: Soluble

Ali
LogS: -2.29
Solubility(mg/ml): 1.240000
Solubility(mol/l): 0.005140
Class: Soluble

SilicosIT
LogS: -3.80
Solubility(mg/ml): 0.037900
Solubility(mol/l): 0.000157
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -7.35

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69

35691874

Nc1cccc(c1)C(=O)N[C@@H](c1cccnc1)C

Physiochemical Properties

Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.93
TPSA: 68.01

Lipophilicity

ILOGP: 1.85
XLOGP3: 1.34
WLOGP: 1.84

MLOGP:1.15
Silicos ITLogP: 1.88
Consensus LogP:1.61

Water solubility

ESOL
LogS: -2.41
Solubility(mg/ml): 0.940000
Solubility(mol/l): 0.003890
Class: Soluble

Ali
LogS: -2.37
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004270
Class: Soluble

SilicosIT
LogS: -4.63
Solubility(mg/ml): 0.005710
Solubility(mol/l): 0.000024
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.82

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.13

10815808

O=C(Nc1cc(C)ccc1C)CCn1cncn1

Physiochemical Properties

Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 69.86
TPSA: 59.81

Lipophilicity

ILOGP: 2.13
XLOGP3: 1.47
WLOGP: 1.73

MLOGP:1.45
Silicos ITLogP: 1.69
Consensus LogP:1.70

Water solubility

ESOL
LogS: -2.40
Solubility(mg/ml): 0.966000
Solubility(mol/l): 0.003950
Class: Soluble

Ali
LogS: -2.33
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.004650
Class: Soluble

SilicosIT
LogS: -4.14
Solubility(mg/ml): 0.017500
Solubility(mol/l): 0.000072
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.75

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00

37442284

Nc1ccc(cc1)Cc1nc2c([nH]1)cccc2F

Physiochemical Properties

Formula: C14H12FN3
Mol.Weight: 241.26
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 69.91
TPSA: 54.70

Lipophilicity

ILOGP: 1.54
XLOGP3: 2.86
WLOGP: 3.30

MLOGP:2.59
Silicos ITLogP: 3.57
Consensus LogP:2.77

Water solubility

ESOL
LogS: -3.62
Solubility(mg/ml): 0.057600
Solubility(mol/l): 0.000239
Class: Soluble

Ali
LogS: -3.67
Solubility(mg/ml): 0.051900
Solubility(mol/l): 0.000215
Class: Soluble

SilicosIT
LogS: -5.76
Solubility(mg/ml): 0.000419
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.74

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.06

75286277

O[C@H](c1nc2c(n1N)cccc2)c1ccccc1

Physiochemical Properties

Formula: C14H13N3O
Mol.Weight: 239.27
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 70.49
TPSA: 64.07

Lipophilicity

ILOGP: 2.09
XLOGP3: 2.59
WLOGP: 1.52

MLOGP:2.15
Silicos ITLogP: 1.32
Consensus LogP:1.94

Water solubility

ESOL
LogS: -3.44
Solubility(mg/ml): 0.086900
Solubility(mol/l): 0.000363
Class: Soluble

Ali
LogS: -3.58
Solubility(mg/ml): 0.062300
Solubility(mol/l): 0.000260
Class: Soluble

SilicosIT
LogS: -3.72
Solubility(mg/ml): 0.045200
Solubility(mol/l): 0.000189
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.92

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.82

96032091

O=C(c1ccccc1)NCc1n[nH]c(n1)Cl

Physiochemical Properties

Formula: C10H9ClN4O
Mol.Weight: 236.66
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 58.88
TPSA: 70.67

Lipophilicity

ILOGP: 1.47
XLOGP3: 1.75
WLOGP: 1.24

MLOGP:0.76
Silicos ITLogP: 2.06
Consensus LogP:1.46

Water solubility

ESOL
LogS: -2.65
Solubility(mg/ml): 0.524000
Solubility(mol/l): 0.002220
Class: Soluble

Ali
LogS: -2.85
Solubility(mg/ml): 0.333000
Solubility(mol/l): 0.001410
Class: Soluble

SilicosIT
LogS: -4.41
Solubility(mg/ml): 0.009250
Solubility(mol/l): 0.000039
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.50

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.90

19409089

CC([C@H](n1cnc2c1cc(C)c(c2)C)C(=O)[O-])C

Physiochemical Properties

Formula: C14H17N2O2
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.43
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 0
MR: 69.98
TPSA: 57.95

Lipophilicity

ILOGP: 1.92
XLOGP3: 3.23
WLOGP: 1.60

MLOGP:2.04
Silicos ITLogP: 2.36
Consensus LogP:2.23

Water solubility

ESOL
LogS: -3.57
Solubility(mg/ml): 0.066400
Solubility(mol/l): 0.000271
Class: Soluble

Ali
LogS: -4.12
Solubility(mg/ml): 0.018600
Solubility(mol/l): 0.000076
Class: Moderately soluble

SilicosIT
LogS: -3.11
Solubility(mg/ml): 0.190000
Solubility(mol/l): 0.000774
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.50

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.53

47816707

O=C(Nc1ccccc1O)Cc1ccc(nc1)C

Physiochemical Properties

Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 70.03
TPSA: 62.22

Lipophilicity

ILOGP: 1.91
XLOGP3: 1.73
WLOGP: 2.09

MLOGP:1.15
Silicos ITLogP: 2.42
Consensus LogP:1.86

Water solubility

ESOL
LogS: -2.66
Solubility(mg/ml): 0.528000
Solubility(mol/l): 0.002180
Class: Soluble

Ali
LogS: -2.65
Solubility(mg/ml): 0.539000
Solubility(mol/l): 0.002220
Class: Soluble

SilicosIT
LogS: -4.77
Solubility(mg/ml): 0.004150
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.55

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.87

46872088

O=C(Nc1nccs1)NCc1ccc(nc1)C

Physiochemical Properties

Formula: C11H12N4OS
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 66.87
TPSA: 95.15

Lipophilicity

ILOGP: 2.19
XLOGP3: 1.12
WLOGP: 1.83

MLOGP:0.50
Silicos ITLogP: 2.23
Consensus LogP:1.57

Water solubility

ESOL
LogS: -2.23
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.005840
Class: Soluble

Ali
LogS: -2.71
Solubility(mg/ml): 0.482000
Solubility(mol/l): 0.001940
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012800
Solubility(mol/l): 0.000051
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.02

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38

75412429

O=C(Cc1nonc1N)Nc1ccccc1C

Physiochemical Properties

Formula: C11H12N4O2
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 62.47
TPSA: 94.04

Lipophilicity

ILOGP: 1.71
XLOGP3: 0.57
WLOGP: 0.96

MLOGP:0.76
Silicos ITLogP: 1.04
Consensus LogP:1.01

Water solubility

ESOL
LogS: -1.85
Solubility(mg/ml): 3.250000
Solubility(mol/l): 0.014000
Class: Very soluble

Ali
LogS: -2.12
Solubility(mg/ml): 1.770000
Solubility(mol/l): 0.007630
Class: Soluble

SilicosIT
LogS: -3.82
Solubility(mg/ml): 0.034800
Solubility(mol/l): 0.000150
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.31

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.54

5115870

C[C@@H](Cn1cnc2c1c(=O)[nH]c(n2)N)O

Physiochemical Properties

Formula: C8H11N5O2
Mol.Weight: 209.21
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 3
MR: 54.59
TPSA: 109.82

Lipophilicity

ILOGP: 0.32
XLOGP3: -1.44
WLOGP: -0.91

MLOGP:-0.64
Silicos ITLogP: -0.30
Consensus LogP:-0.59

Water solubility

ESOL
LogS: -0.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.287000
Class: Very soluble

Ali
LogS: -0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.433000
Class: Very soluble

SilicosIT
LogS: -1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.069000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.60

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61

364954

O=C(Nc1noc(c1)C)COc1ccc(cc1)C

Physiochemical Properties

Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 66.76
TPSA: 64.36

Lipophilicity

ILOGP: 1.72
XLOGP3: 2.34
WLOGP: 2.12

MLOGP:1.32
Silicos ITLogP: 2.32
Consensus LogP:1.96

Water solubility

ESOL
LogS: -2.96
Solubility(mg/ml): 0.268000
Solubility(mol/l): 0.001090
Class: Soluble

Ali
LogS: -3.33
Solubility(mg/ml): 0.115000
Solubility(mol/l): 0.000467
Class: Soluble

SilicosIT
LogS: -4.68
Solubility(mg/ml): 0.005120
Solubility(mol/l): 0.000021
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.14

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52

14266518

C[C@H](c1ccco1)Nc1ncnc2c1cnn2C

Physiochemical Properties

Formula: C12H13N5O
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 67.45
TPSA: 68.77

Lipophilicity

ILOGP: 2.21
XLOGP3: 1.50
WLOGP: 1.61

MLOGP:0.83
Silicos ITLogP: 1.04
Consensus LogP:1.44

Water solubility

ESOL
LogS: -2.67
Solubility(mg/ml): 0.519000
Solubility(mol/l): 0.002130
Class: Soluble

Ali
LogS: -2.55
Solubility(mg/ml): 0.683000
Solubility(mol/l): 0.002810
Class: Soluble

SilicosIT
LogS: -3.95
Solubility(mg/ml): 0.027100
Solubility(mol/l): 0.000111
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.72

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.93

36283154

C[C@@H](n1c(nc2c1cccc2N)C(C)C)C(=O)[O-]

Physiochemical Properties

Formula: C13H16N3O2
Mol.Weight: 246.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 69.42
TPSA: 83.97

Lipophilicity

ILOGP: 1.63
XLOGP3: 2.02
WLOGP: 1.06

MLOGP:1.22
Silicos ITLogP: 1.14
Consensus LogP:1.41

Water solubility

ESOL
LogS: -2.81
Solubility(mg/ml): 0.380000
Solubility(mol/l): 0.001540
Class: Soluble

Ali
LogS: -3.41
Solubility(mg/ml): 0.095700
Solubility(mol/l): 0.000388
Class: Soluble

SilicosIT
LogS: -2.37
Solubility(mg/ml): 1.060000
Solubility(mol/l): 0.004320
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.37

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.89

51071337

CNc1cccc(n1)C(=O)NCc1noc(c1)C

Physiochemical Properties

Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 66.05
TPSA: 80.05

Lipophilicity

ILOGP: 1.78
XLOGP3: 1.16
WLOGP: 1.01

MLOGP:0.23
Silicos ITLogP: 1.47
Consensus LogP:1.13

Water solubility

ESOL
LogS: -2.22
Solubility(mg/ml): 1.480000
Solubility(mol/l): 0.006030
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.902000
Solubility(mol/l): 0.003660
Class: Soluble

SilicosIT
LogS: -4.62
Solubility(mg/ml): 0.005890
Solubility(mol/l): 0.000024
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.98

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51

83364907

Cc1[nH+][nH]c(c1)NCc1ccc2c(c1)cccc2

Physiochemical Properties

Formula: C15H16N3
Mol.Weight: 238.31
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 3
MR: 75.75
TPSA: 41.96

Lipophilicity

ILOGP: 2.09
XLOGP3: 3.68
WLOGP: 2.56

MLOGP:2.73
Silicos ITLogP: 3.59
Consensus LogP:2.93

Water solubility

ESOL
LogS: -4.05
Solubility(mg/ml): 0.021000
Solubility(mol/l): 0.000088
Class: Moderately soluble

Ali
LogS: -4.25
Solubility(mg/ml): 0.013400
Solubility(mol/l): 0.000056
Class: Moderately soluble

SilicosIT
LogS: -6.28
Solubility(mg/ml): 0.000126
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.14

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 1.93

75872057

Fc1ccc(cc1)[C@@H](c1nc2c([nH]1)cccc2)O

Physiochemical Properties

Formula: C14H11FN2O
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 66.67
TPSA: 48.91

Lipophilicity

ILOGP: 1.63
XLOGP3: 2.43
WLOGP: 2.88

MLOGP:2.32
Silicos ITLogP: 3.51
Consensus LogP:2.55

Water solubility

ESOL
LogS: -3.36
Solubility(mg/ml): 0.106000
Solubility(mol/l): 0.000439
Class: Soluble

Ali
LogS: -3.10
Solubility(mg/ml): 0.192000
Solubility(mol/l): 0.000794
Class: Soluble

SilicosIT
LogS: -5.19
Solubility(mg/ml): 0.001570
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.05

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42

798919

OCCn1cnc2c1ccc(c2)N

Physiochemical Properties

Formula: C9H11N3O
Mol.Weight: 177.20
Heavy atoms: 13
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 51.37
TPSA: 64.07

Lipophilicity

ILOGP: 1.21
XLOGP3: 0.01
WLOGP: 0.62

MLOGP:0.17
Silicos ITLogP: 0.39
Consensus LogP:0.48

Water solubility

ESOL
LogS: -1.33
Solubility(mg/ml): 8.380000
Solubility(mol/l): 0.047300
Class: Very soluble

Ali
LogS: -0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.124000
Class: Very soluble

SilicosIT
LogS: -1.96
Solubility(mg/ml): 1.950000
Solubility(mol/l): 0.011000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.37

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.75

19735155

[O-]C(=O)[C@@H]1CCCN1C(=O)c1c[nH+]cc(c1)[O-]

Physiochemical Properties

Formula: C11H11N2O4
Mol.Weight: 235.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 59.21
TPSA: 97.64

Lipophilicity

ILOGP: 1.02
XLOGP3: 0.07
WLOGP: -1.38

MLOGP:-0.33
Silicos ITLogP: 0.12
Consensus LogP:-0.10

Water solubility

ESOL
LogS: -1.41
Solubility(mg/ml): 9.240000
Solubility(mol/l): 0.039300
Class: Very soluble

Ali
LogS: -1.67
Solubility(mg/ml): 4.980000
Solubility(mol/l): 0.021200
Class: Very soluble

SilicosIT
LogS: -0.99
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.101000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.69

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.14

57765234

Cc1cnc2c(c1)[nH]c(n2)Cc1ccccc1

Physiochemical Properties

Formula: C14H13N3
Mol.Weight: 223.27
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.14
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 68.31
TPSA: 41.57

Lipophilicity

ILOGP: 1.66
XLOGP3: 3.07
WLOGP: 2.86

MLOGP:2.33
Silicos ITLogP: 3.85
Consensus LogP:2.75

Water solubility

ESOL
LogS: -3.68
Solubility(mg/ml): 0.046700
Solubility(mol/l): 0.000209
Class: Soluble

Ali
LogS: -3.61
Solubility(mg/ml): 0.054800
Solubility(mol/l): 0.000246
Class: Soluble

SilicosIT
LogS: -5.86
Solubility(mg/ml): 0.000312
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.48

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.08

5635522

Nc1ccc(c(c1)N)Cc1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C14H14N4
Mol.Weight: 238.29
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 3
MR: 74.36
TPSA: 80.72

Lipophilicity

ILOGP: 1.17
XLOGP3: 2.08
WLOGP: 2.33

MLOGP:1.61
Silicos ITLogP: 2.43
Consensus LogP:1.92

Water solubility

ESOL
LogS: -3.11
Solubility(mg/ml): 0.184000
Solubility(mol/l): 0.000772
Class: Soluble

Ali
LogS: -3.40
Solubility(mg/ml): 0.093800
Solubility(mol/l): 0.000394
Class: Soluble

SilicosIT
LogS: -5.12
Solubility(mg/ml): 0.001800
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.28

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.96

20193018

Cc1ccc(cc1)CNC(=O)c1cccc(c1)N

Physiochemical Properties

Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 73.30
TPSA: 55.12

Lipophilicity

ILOGP: 2.38
XLOGP3: 1.91
WLOGP: 2.36

MLOGP:2.65
Silicos ITLogP: 2.73
Consensus LogP:2.41

Water solubility

ESOL
LogS: -2.76
Solubility(mg/ml): 0.415000
Solubility(mol/l): 0.001730
Class: Soluble

Ali
LogS: -2.69
Solubility(mg/ml): 0.490000
Solubility(mol/l): 0.002040
Class: Soluble

SilicosIT
LogS: -5.35
Solubility(mg/ml): 0.001060
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.41

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.38

92856914

Cc1c(C)[nH+]cn1Cc1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C13H15N4
Mol.Weight: 227.28
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.23
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 68.45
TPSA: 47.75

Lipophilicity

ILOGP: 1.53
XLOGP3: 2.01
WLOGP: 1.84

MLOGP:1.26
Silicos ITLogP: 2.81
Consensus LogP:1.89

Water solubility

ESOL
LogS: -2.99
Solubility(mg/ml): 0.231000
Solubility(mol/l): 0.001020
Class: Soluble

Ali
LogS: -2.64
Solubility(mg/ml): 0.521000
Solubility(mol/l): 0.002290
Class: Soluble

SilicosIT
LogS: -4.63
Solubility(mg/ml): 0.005370
Solubility(mol/l): 0.000024
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.26

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25

50702106

Nc1nccc(c1)C(=O)N[C@@H](c1cccnc1)C

Physiochemical Properties

Formula: C13H14N4O
Mol.Weight: 242.28
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 68.73
TPSA: 80.90

Lipophilicity

ILOGP: 1.58
XLOGP3: 0.61
WLOGP: 1.23

MLOGP:0.47
Silicos ITLogP: 1.33
Consensus LogP:1.04

Water solubility

ESOL
LogS: -1.96
Solubility(mg/ml): 2.680000
Solubility(mol/l): 0.011100
Class: Very soluble

Ali
LogS: -1.88
Solubility(mg/ml): 3.170000
Solubility(mol/l): 0.013100
Class: Very soluble

SilicosIT
LogS: -4.25
Solubility(mg/ml): 0.013500
Solubility(mol/l): 0.000056
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.34

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44

77399400

O=C(C([NH3+])(C)C)NCc1c(C)[nH]c2c1cccc2

Physiochemical Properties

Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 74.46
TPSA: 72.53

Lipophilicity

ILOGP: 1.82
XLOGP3: 1.24
WLOGP: 0.96

MLOGP:-2.72
Silicos ITLogP: 2.45
Consensus LogP:0.75

Water solubility

ESOL
LogS: -2.25
Solubility(mg/ml): 1.370000
Solubility(mol/l): 0.005570
Class: Soluble

Ali
LogS: -2.36
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004350
Class: Soluble

SilicosIT
LogS: -4.55
Solubility(mg/ml): 0.007010
Solubility(mol/l): 0.000028
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.92

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91

83323356

[NH3+][C@@H](c1csc(n1)C1CCC1)CC(=O)[O-]

Physiochemical Properties

Formula: C10H14N2O2S
Mol.Weight: 226.30
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 57.76
TPSA: 108.90

Lipophilicity

ILOGP: 1.31
XLOGP3: -1.78
WLOGP: -0.49

MLOGP:-3.48
Silicos ITLogP: 2.29
Consensus LogP:-0.43

Water solubility

ESOL
LogS: -0.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.787000
Class: Very soluble

Ali
LogS: 0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.020000
Class: Highly soluble

SilicosIT
LogS: -1.65
Solubility(mg/ml): 5.090000
Solubility(mol/l): 0.022500
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.94

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.16

8772861

Cc1n[nH]c(nc1=O)NCCc1ccccc1

Physiochemical Properties

Formula: C12H14N4O
Mol.Weight: 230.27
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 66.22
TPSA: 70.67

Lipophilicity

ILOGP: 1.85
XLOGP3: 1.11
WLOGP: 0.94

MLOGP:1.55
Silicos ITLogP: 2.42
Consensus LogP:1.57

Water solubility

ESOL
LogS: -2.23
Solubility(mg/ml): 1.370000
Solubility(mol/l): 0.005950
Class: Soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.500000
Solubility(mol/l): 0.006500
Class: Soluble

SilicosIT
LogS: -4.96
Solubility(mg/ml): 0.002520
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.92

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.56

44891800

O=C(N[C@H](c1cccnc1)C)Nc1noc(c1)C

Physiochemical Properties

Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 66.06
TPSA: 80.05

Lipophilicity

ILOGP: 2.09
XLOGP3: 0.93
WLOGP: 1.75

MLOGP:0.78
Silicos ITLogP: 1.16
Consensus LogP:1.34

Water solubility

ESOL
LogS: -2.07
Solubility(mg/ml): 2.070000
Solubility(mol/l): 0.008410
Class: Soluble

Ali
LogS: -2.20
Solubility(mg/ml): 1.560000
Solubility(mol/l): 0.006350
Class: Soluble

SilicosIT
LogS: -4.26
Solubility(mg/ml): 0.013400
Solubility(mol/l): 0.000055
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.14

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.16

12553535

Cc1cccc(n1)C(=O)NCc1ccccc1

Physiochemical Properties

Formula: C14H14N2O
Mol.Weight: 226.27
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 66.69
TPSA: 41.99

Lipophilicity

ILOGP: 2.61
XLOGP3: 2.36
WLOGP: 2.17

MLOGP:1.73
Silicos ITLogP: 2.91
Consensus LogP:2.36

Water solubility

ESOL
LogS: -2.99
Solubility(mg/ml): 0.233000
Solubility(mol/l): 0.001030
Class: Soluble

Ali
LogS: -2.88
Solubility(mg/ml): 0.297000
Solubility(mol/l): 0.001310
Class: Soluble

SilicosIT
LogS: -5.34
Solubility(mg/ml): 0.001030
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.00

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.68

40538278

[O-]C(=O)[C@@H]([NH3+])Cc1c[nH]c2c1cccc2CC

Physiochemical Properties

Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 66.45
TPSA: 83.56

Lipophilicity

ILOGP: 1.49
XLOGP3: -0.26
WLOGP: -0.37

MLOGP:-2.58
Silicos ITLogP: 2.39
Consensus LogP:0.14

Water solubility

ESOL
LogS: -1.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.057000
Class: Very soluble

Ali
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.092000
Class: Very soluble

SilicosIT
LogS: -3.55
Solubility(mg/ml): 0.065300
Solubility(mol/l): 0.000281
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.90

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33

76014201

[O-]C(=O)CCn1c2ccccc2nc1C([NH3+])(C)C

Physiochemical Properties

Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 68.87
TPSA: 85.59

Lipophilicity

ILOGP: 1.61
XLOGP3: -1.93
WLOGP: -0.46

MLOGP:-2.73
Silicos ITLogP: 1.03
Consensus LogP:-0.50

Water solubility

ESOL
LogS: -0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.545000
Class: Very soluble

Ali
LogS: 0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.510000
Class: Highly soluble

SilicosIT
LogS: -2.74
Solubility(mg/ml): 0.451000
Solubility(mol/l): 0.001820
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.18

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.20

4101191

CSc1cccc(c1)NC(=O)Cn1cccc1

Physiochemical Properties

Formula: C13H14N2OS
Mol.Weight: 246.33
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 71.25
TPSA: 59.33

Lipophilicity

ILOGP: 2.32
XLOGP3: 2.71
WLOGP: 2.66

MLOGP:1.78
Silicos ITLogP: 2.01
Consensus LogP:2.30

Water solubility

ESOL
LogS: -3.22
Solubility(mg/ml): 0.147000
Solubility(mol/l): 0.000598
Class: Soluble

Ali
LogS: -3.61
Solubility(mg/ml): 0.060600
Solubility(mol/l): 0.000246
Class: Soluble

SilicosIT
LogS: -4.21
Solubility(mg/ml): 0.015300
Solubility(mol/l): 0.000062
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -5.88

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22

37486587

C[C@H](c1cccnc1)NC(=O)c1ccccc1F

Physiochemical Properties

Formula: C14H13FN2O
Mol.Weight: 244.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 66.49
TPSA: 41.99

Lipophilicity

ILOGP: 2.35
XLOGP3: 2.12
WLOGP: 2.81

MLOGP:2.13
Silicos ITLogP: 3.02
Consensus LogP:2.49

Water solubility

ESOL
LogS: -2.92
Solubility(mg/ml): 0.294000
Solubility(mol/l): 0.001200
Class: Soluble

Ali
LogS: -2.63
Solubility(mg/ml): 0.569000
Solubility(mol/l): 0.002330
Class: Soluble

SilicosIT
LogS: -5.26
Solubility(mg/ml): 0.001330
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.28

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.23

4320269

Cc1nn(c(n1)C)CCc1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C13H15N5
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 70.16
TPSA: 59.39

Lipophilicity

ILOGP: 2.00
XLOGP3: 2.30
WLOGP: 2.01

MLOGP:1.24
Silicos ITLogP: 2.62
Consensus LogP:2.04

Water solubility

ESOL
LogS: -3.16
Solubility(mg/ml): 0.166000
Solubility(mol/l): 0.000688
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.158000
Solubility(mol/l): 0.000653
Class: Soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.005290
Solubility(mol/l): 0.000022
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.14

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.36

83369370

Nc1ccc(cc1)CNC(=O)c1cccc(c1)N

Physiochemical Properties

Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 72.73
TPSA: 81.14

Lipophilicity

ILOGP: 1.61
XLOGP3: 0.86
WLOGP: 1.65

MLOGP:1.81
Silicos ITLogP: 1.50
Consensus LogP:1.49

Water solubility

ESOL
LogS: -2.11
Solubility(mg/ml): 1.890000
Solubility(mol/l): 0.007810
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.720000
Solubility(mol/l): 0.007120
Class: Soluble

SilicosIT
LogS: -4.61
Solubility(mg/ml): 0.005950
Solubility(mol/l): 0.000025
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.16

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.35

20031597

Cc1cc(=O)[nH]c(n1)CNC(=O)c1ccccc1

Physiochemical Properties

Formula: C13H13N3O2
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 67.31
TPSA: 74.85

Lipophilicity

ILOGP: 1.35
XLOGP3: 0.65
WLOGP: 0.86

MLOGP:0.93
Silicos ITLogP: 2.50
Consensus LogP:1.26

Water solubility

ESOL
LogS: -1.99
Solubility(mg/ml): 2.510000
Solubility(mol/l): 0.010300
Class: Very soluble

Ali
LogS: -1.80
Solubility(mg/ml): 3.880000
Solubility(mol/l): 0.015900
Class: Very soluble

SilicosIT
LogS: -4.88
Solubility(mg/ml): 0.003240
Solubility(mol/l): 0.000013
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.32

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.98

19435369

O=C([C@H](c1ccccc1)N)Nc1scc(n1)C

Physiochemical Properties

Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 68.59
TPSA: 96.25

Lipophilicity

ILOGP: 1.90
XLOGP3: 1.65
WLOGP: 1.57

MLOGP:0.79
Silicos ITLogP: 2.52
Consensus LogP:1.69

Water solubility

ESOL
LogS: -2.63
Solubility(mg/ml): 0.583000
Solubility(mol/l): 0.002360
Class: Soluble

Ali
LogS: -3.28
Solubility(mg/ml): 0.128000
Solubility(mol/l): 0.000519
Class: Soluble

SilicosIT
LogS: -3.89
Solubility(mg/ml): 0.031600
Solubility(mol/l): 0.000128
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.64

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.81

83075136

[O-]C(=O)[C@@H]1CC[NH2+][C@H]1c1cnc2n1nccc2

Physiochemical Properties

Formula: C11H12N4O2
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 62.58
TPSA: 86.93

Lipophilicity

ILOGP: 1.31
XLOGP3: -2.85
WLOGP: -2.60

MLOGP:-3.29
Silicos ITLogP: -0.16
Consensus LogP:-1.52

Water solubility

ESOL
LogS: 0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.800000
Class: Highly soluble

Ali
LogS: 1.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.79
Solubility(mg/ml): 3.730000
Solubility(mol/l): 0.016100
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.74

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.21

83353380

n1cnc([nH]1)NCc1ccc2c(c1)cccc2

Physiochemical Properties

Formula: C13H12N4
Mol.Weight: 224.26
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 67.68
TPSA: 53.60

Lipophilicity

ILOGP: 1.43
XLOGP3: 3.05
WLOGP: 2.23

MLOGP:2.17
Silicos ITLogP: 2.56
Consensus LogP:2.29

Water solubility

ESOL
LogS: -3.61
Solubility(mg/ml): 0.055400
Solubility(mol/l): 0.000247
Class: Soluble

Ali
LogS: -3.84
Solubility(mg/ml): 0.032300
Solubility(mol/l): 0.000144
Class: Soluble

SilicosIT
LogS: -5.52
Solubility(mg/ml): 0.000679
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.50

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.83

32824608

CCc1ccc(o1)C(=O)N[C@H](c1ccccn1)C

Physiochemical Properties

Formula: C14H16N2O2
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 68.57
TPSA: 55.13

Lipophilicity

ILOGP: 3.01
XLOGP3: 2.29
WLOGP: 2.40

MLOGP:0.92
Silicos ITLogP: 2.85
Consensus LogP:2.30

Water solubility

ESOL
LogS: -2.92
Solubility(mg/ml): 0.294000
Solubility(mol/l): 0.001200
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.201000
Solubility(mol/l): 0.000822
Class: Soluble

SilicosIT
LogS: -4.99
Solubility(mg/ml): 0.002500
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.16

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.02

38038413

O=C(N[C@H](c1ccccc1)C)Cn1cnc(n1)N

Physiochemical Properties

Formula: C12H15N5O
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 67.60
TPSA: 85.83

Lipophilicity

ILOGP: 1.40
XLOGP3: 1.00
WLOGP: 0.42

MLOGP:0.78
Silicos ITLogP: 0.18
Consensus LogP:0.76

Water solubility

ESOL
LogS: -2.11
Solubility(mg/ml): 1.890000
Solubility(mol/l): 0.007710
Class: Soluble

Ali
LogS: -2.39
Solubility(mg/ml): 0.996000
Solubility(mol/l): 0.004060
Class: Soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.222000
Solubility(mol/l): 0.000906
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.09

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.50

4185943

CC(=O)Nc1scc(n1)COc1ccccc1

Physiochemical Properties

Formula: C12H12N2O2S
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 67.41
TPSA: 79.46

Lipophilicity

ILOGP: 1.73
XLOGP3: 1.96
WLOGP: 2.34

MLOGP:1.06
Silicos ITLogP: 3.07
Consensus LogP:2.03

Water solubility

ESOL
LogS: -2.76
Solubility(mg/ml): 0.428000
Solubility(mol/l): 0.001730
Class: Soluble

Ali
LogS: -3.25
Solubility(mg/ml): 0.138000
Solubility(mol/l): 0.000558
Class: Soluble

SilicosIT
LogS: -4.35
Solubility(mg/ml): 0.011100
Solubility(mol/l): 0.000045
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.42

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.73

82980214

[O-]C(=O)C[C@H](c1cc2c([nH]1)cccc2C)[NH3+]

Physiochemical Properties

Formula: C12H14N2O2
Mol.Weight: 218.25
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 61.64
TPSA: 83.56

Lipophilicity

ILOGP: 1.15
XLOGP3: -1.44
WLOGP: -0.43

MLOGP:-2.85
Silicos ITLogP: 2.02
Consensus LogP:-0.31

Water solubility

ESOL
LogS: -0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.313000
Class: Very soluble

Ali
LogS: 0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.540000
Class: Highly soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.156000
Solubility(mol/l): 0.000714
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.65

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26

8306615

O=C(Nc1ccccc1)COc1ccc(cc1)N

Physiochemical Properties

Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 71.17
TPSA: 64.35

Lipophilicity

ILOGP: 1.67
XLOGP3: 2.05
WLOGP: 2.10

MLOGP:1.81
Silicos ITLogP: 1.76
Consensus LogP:1.88

Water solubility

ESOL
LogS: -2.80
Solubility(mg/ml): 0.387000
Solubility(mol/l): 0.001600
Class: Soluble

Ali
LogS: -3.03
Solubility(mg/ml): 0.226000
Solubility(mol/l): 0.000934
Class: Soluble

SilicosIT
LogS: -4.71
Solubility(mg/ml): 0.004760
Solubility(mol/l): 0.000020
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -6.32

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.69

41580055

C[NH+](Cc1nc2c(n1[C@@H](C(=O)[O-])C)cccc2)C

Physiochemical Properties

Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 69.17
TPSA: 62.39

Lipophilicity

ILOGP: 1.59
XLOGP3: -0.87
WLOGP: -1.16

MLOGP:-2.73
Silicos ITLogP: 0.81
Consensus LogP:-0.47

Water solubility

ESOL
LogS: -0.93
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.117000
Class: Very soluble

Ali
LogS: 0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.100000
Class: Highly soluble

SilicosIT
LogS: -2.42
Solubility(mg/ml): 0.947000
Solubility(mol/l): 0.003830
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.43

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.79

82344649

Cc1cc(C)c2c(c1)c(c[nH]2)C[C@@H](C(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 66.61
TPSA: 83.56

Lipophilicity

ILOGP: 1.46
XLOGP3: -0.55
WLOGP: -0.31

MLOGP:-2.58
Silicos ITLogP: 2.52
Consensus LogP:0.11

Water solubility

ESOL
LogS: -1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.074600
Class: Very soluble

Ali
LogS: -0.74
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.184000
Class: Very soluble

SilicosIT
LogS: -3.53
Solubility(mg/ml): 0.068100
Solubility(mol/l): 0.000293
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.11

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.36

83107076

COc1cccc2c1oc(c2)[C@@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C12H13NO4
Mol.Weight: 235.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 61.08
TPSA: 90.14

Lipophilicity

ILOGP: 1.36
XLOGP3: -1.56
WLOGP: -0.46

MLOGP:-3.41
Silicos ITLogP: 1.43
Consensus LogP:-0.53

Water solubility

ESOL
LogS: -0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.360000
Class: Very soluble

Ali
LogS: 0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.500000
Class: Highly soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.303000
Solubility(mol/l): 0.001290
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.84

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.90

13543676

CCc1ccc(cc1)OC/C(=N/c1n[nH]cn1)/O

Physiochemical Properties

Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 67.76
TPSA: 83.39

Lipophilicity

ILOGP: 1.38
XLOGP3: 2.52
WLOGP: 2.03

MLOGP:0.64
Silicos ITLogP: 2.26
Consensus LogP:1.77

Water solubility

ESOL
LogS: -3.08
Solubility(mg/ml): 0.206000
Solubility(mol/l): 0.000838
Class: Soluble

Ali
LogS: -3.92
Solubility(mg/ml): 0.029800
Solubility(mol/l): 0.000121
Class: Soluble

SilicosIT
LogS: -3.84
Solubility(mg/ml): 0.035400
Solubility(mol/l): 0.000144
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.01

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.79

38038427

O=C(Cn1cnc(n1)N)NCc1ccc(cc1)F

Physiochemical Properties

Formula: C11H12FN5O
Mol.Weight: 249.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 62.75
TPSA: 85.83

Lipophilicity

ILOGP: 1.25
XLOGP3: 0.70
WLOGP: 0.59

MLOGP:0.90
Silicos ITLogP: 0.42
Consensus LogP:0.77

Water solubility

ESOL
LogS: -1.95
Solubility(mg/ml): 2.810000
Solubility(mol/l): 0.011300
Class: Very soluble

Ali
LogS: -2.08
Solubility(mg/ml): 2.070000
Solubility(mol/l): 0.008320
Class: Soluble

SilicosIT
LogS: -3.29
Solubility(mg/ml): 0.128000
Solubility(mol/l): 0.000512
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.32

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.05

57529762

O=C(Nc1ncccc1C)Cc1ccc(cc1)C

Physiochemical Properties

Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 72.97
TPSA: 41.99

Lipophilicity

ILOGP: 2.58
XLOGP3: 2.69
WLOGP: 2.69

MLOGP:2.40
Silicos ITLogP: 3.40
Consensus LogP:2.75

Water solubility

ESOL
LogS: -3.25
Solubility(mg/ml): 0.134000
Solubility(mol/l): 0.000557
Class: Soluble

Ali
LogS: -3.22
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000596
Class: Soluble

SilicosIT
LogS: -5.73
Solubility(mg/ml): 0.000450
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.86

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96

37288934

O=C(Nc1ncccc1C)Cc1ccc(cc1)C

Physiochemical Properties

Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 72.97
TPSA: 41.99

Lipophilicity

ILOGP: 2.58
XLOGP3: 2.69
WLOGP: 2.69

MLOGP:2.40
Silicos ITLogP: 3.40
Consensus LogP:2.75

Water solubility

ESOL
LogS: -3.25
Solubility(mg/ml): 0.134000
Solubility(mol/l): 0.000557
Class: Soluble

Ali
LogS: -3.22
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000596
Class: Soluble

SilicosIT
LogS: -5.73
Solubility(mg/ml): 0.000450
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.86

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96

59371981

[O-]C1=NC(=NC(=O)C1)Nc1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C11H8N5O2
Mol.Weight: 242.21
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.09
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 2
MR: 71.56
TPSA: 105.56

Lipophilicity

ILOGP: 0.71
XLOGP3: 0.69
WLOGP: 0.14

MLOGP:0.52
Silicos ITLogP: 1.90
Consensus LogP:0.79

Water solubility

ESOL
LogS: -2.01
Solubility(mg/ml): 2.340000
Solubility(mol/l): 0.009670
Class: Soluble

Ali
LogS: -2.48
Solubility(mg/ml): 0.795000
Solubility(mol/l): 0.003280
Class: Soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.084200
Solubility(mol/l): 0.000348
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.29

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.13

77015683

OCCn1cc(c2c1c(C)ccc2)CO

Physiochemical Properties

Formula: C12H15NO2
Mol.Weight: 205.25
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 60.26
TPSA: 45.39

Lipophilicity

ILOGP: 1.84
XLOGP3: 0.73
WLOGP: 1.28

MLOGP:0.96
Silicos ITLogP: 1.98
Consensus LogP:1.36

Water solubility

ESOL
LogS: -1.82
Solubility(mg/ml): 3.120000
Solubility(mol/l): 0.015200
Class: Very soluble

Ali
LogS: -1.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.054700
Class: Very soluble

SilicosIT
LogS: -2.92
Solubility(mg/ml): 0.250000
Solubility(mol/l): 0.001220
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.03

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.75

82329092

[O-]C(=O)[C@H](Cc1cc2c([nH]1)cccc2Cl)[NH3+]

Physiochemical Properties

Formula: C11H11ClN2O2
Mol.Weight: 238.67
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 61.68
TPSA: 83.56

Lipophilicity

ILOGP: 1.25
XLOGP3: -0.62
WLOGP: -0.28

MLOGP:-2.58
Silicos ITLogP: 2.17
Consensus LogP:-0.01

Water solubility

ESOL
LogS: -1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.071200
Class: Very soluble

Ali
LogS: -0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.217000
Class: Very soluble

SilicosIT
LogS: -3.37
Solubility(mg/ml): 0.101000
Solubility(mol/l): 0.000423
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.20

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24

83376929

COC[C@@H](C(=O)NCc1ccc2c(c1)[nH]cc2)[NH3+]

Physiochemical Properties

Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 70.54
TPSA: 81.76

Lipophilicity

ILOGP: 1.92
XLOGP3: 0.14
WLOGP: -0.11

MLOGP:-3.81
Silicos ITLogP: 1.64
Consensus LogP:-0.04

Water solubility

ESOL
LogS: -1.44
Solubility(mg/ml): 8.980000
Solubility(mol/l): 0.036200
Class: Very soluble

Ali
LogS: -1.41
Solubility(mg/ml): 9.580000
Solubility(mol/l): 0.038600
Class: Very soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.030100
Solubility(mol/l): 0.000121
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.72

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25

48090104

O=C(Nc1ccc(c(c1)Cl)F)CNC(=O)N

Physiochemical Properties

Formula: C9H9ClFN3O2
Mol.Weight: 245.64
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.11
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 56.63
TPSA: 84.22

Lipophilicity

ILOGP: 1.06
XLOGP3: 0.60
WLOGP: 1.32

MLOGP:1.40
Silicos ITLogP: 0.78
Consensus LogP:1.03

Water solubility

ESOL
LogS: -1.69
Solubility(mg/ml): 5.030000
Solubility(mol/l): 0.020500
Class: Very soluble

Ali
LogS: -1.94
Solubility(mg/ml): 2.800000
Solubility(mol/l): 0.011400
Class: Very soluble

SilicosIT
LogS: -3.35
Solubility(mg/ml): 0.111000
Solubility(mol/l): 0.000451
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.37

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.82

82553607

Nc1ccc(cc1)[S@@](=O)NCc1ccncc1

Physiochemical Properties

Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 68.34
TPSA: 87.22

Lipophilicity

ILOGP: 1.55
XLOGP3: 1.21
WLOGP: 2.20

MLOGP:1.02
Silicos ITLogP: 0.55
Consensus LogP:1.31

Water solubility

ESOL
LogS: -2.39
Solubility(mg/ml): 0.998000
Solubility(mol/l): 0.004040
Class: Soluble

Ali
LogS: -2.64
Solubility(mg/ml): 0.569000
Solubility(mol/l): 0.002300
Class: Soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.005370
Solubility(mol/l): 0.000022
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.95

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.58

37996109

O=C(Cn1cnc(n1)N)NCc1ccccc1

Physiochemical Properties

Formula: C11H13N5O
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 62.79
TPSA: 85.83

Lipophilicity

ILOGP: 1.17
XLOGP3: 0.60
WLOGP: 0.03

MLOGP:0.49
Silicos ITLogP: 0.00
Consensus LogP:0.46

Water solubility

ESOL
LogS: -1.80
Solubility(mg/ml): 3.660000
Solubility(mol/l): 0.015800
Class: Very soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.440000
Solubility(mol/l): 0.010600
Class: Very soluble

SilicosIT
LogS: -3.01
Solubility(mg/ml): 0.224000
Solubility(mol/l): 0.000971
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.28

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99

37870859

O=C(CNc1ccccn1)NCc1ccccc1

Physiochemical Properties

Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 70.65
TPSA: 54.02

Lipophilicity

ILOGP: 1.99
XLOGP3: 2.01
WLOGP: 1.47

MLOGP:1.29
Silicos ITLogP: 1.98
Consensus LogP:1.75

Water solubility

ESOL
LogS: -2.70
Solubility(mg/ml): 0.482000
Solubility(mol/l): 0.002000
Class: Soluble

Ali
LogS: -2.77
Solubility(mg/ml): 0.408000
Solubility(mol/l): 0.001690
Class: Soluble

SilicosIT
LogS: -5.41
Solubility(mg/ml): 0.000939
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.34

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.93

40033907

Cc1csc(n1)CNC(=O)c1ccc(o1)C

Physiochemical Properties

Formula: C11H12N2O2S
Mol.Weight: 236.29
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 61.80
TPSA: 83.37

Lipophilicity

ILOGP: 2.48
XLOGP3: 1.96
WLOGP: 2.13

MLOGP:0.15
Silicos ITLogP: 3.43
Consensus LogP:2.03

Water solubility

ESOL
LogS: -2.74
Solubility(mg/ml): 0.432000
Solubility(mol/l): 0.001830
Class: Soluble

Ali
LogS: -3.34
Solubility(mg/ml): 0.109000
Solubility(mol/l): 0.000461
Class: Soluble

SilicosIT
LogS: -4.21
Solubility(mg/ml): 0.014500
Solubility(mol/l): 0.000061
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.35

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.64

83103331

COc1cccc2c1cc([nH]2)[C@@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 63.17
TPSA: 92.79

Lipophilicity

ILOGP: 1.28
XLOGP3: -1.83
WLOGP: -0.72

MLOGP:-3.41
Silicos ITLogP: 1.56
Consensus LogP:-0.62

Water solubility

ESOL
LogS: -0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.540000
Class: Very soluble

Ali
LogS: 0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.510000
Class: Highly soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.304000
Solubility(mol/l): 0.001300
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.03

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39

83333745

[NH3+]C[C@@H](c1[nH]c2c(c1C)cccc2O)C(=O)[O-]

Physiochemical Properties

Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 63.66
TPSA: 103.79

Lipophilicity

ILOGP: 0.88
XLOGP3: -1.63
WLOGP: -0.74

MLOGP:-3.41
Silicos ITLogP: 1.55
Consensus LogP:-0.67

Water solubility

ESOL
LogS: -0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.347000
Class: Very soluble

Ali
LogS: -0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.913000
Class: Very soluble

SilicosIT
LogS: -2.57
Solubility(mg/ml): 0.629000
Solubility(mol/l): 0.002690
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.89

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51

89195124

NC(=O)Cc1cccc2c1[nH]c(n2)C(=O)N

Physiochemical Properties

Formula: C10H10N4O2
Mol.Weight: 218.21
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 56.87
TPSA: 114.86

Lipophilicity

ILOGP: 0.61
XLOGP3: -0.49
WLOGP: -0.31

MLOGP:-0.52
Silicos ITLogP: 0.62
Consensus LogP:-0.02

Water solubility

ESOL
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.079000
Class: Very soluble

Ali
LogS: -1.45
Solubility(mg/ml): 7.660000
Solubility(mol/l): 0.035100
Class: Very soluble

SilicosIT
LogS: -2.50
Solubility(mg/ml): 0.685000
Solubility(mol/l): 0.003140
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.98

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.89

42181506

N#CCc1cccc(c1)C(=O)NCc1ccco1

Physiochemical Properties

Formula: C14H12N2O2
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.14
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 65.71
TPSA: 66.03

Lipophilicity

ILOGP: 2.09
XLOGP3: 1.45
WLOGP: 2.12

MLOGP:0.85
Silicos ITLogP: 2.71
Consensus LogP:1.84

Water solubility

ESOL
LogS: -2.37
Solubility(mg/ml): 1.040000
Solubility(mol/l): 0.004310
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.867000
Solubility(mol/l): 0.003610
Class: Soluble

SilicosIT
LogS: -5.03
Solubility(mg/ml): 0.002240
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.74

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01

21986594

[NH3+][C@H](C(=O)[O-])Cc1cncn1Cc1ccccc1

Physiochemical Properties

Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 66.35
TPSA: 85.59

Lipophilicity

ILOGP: 1.16
XLOGP3: -1.69
WLOGP: -1.17

MLOGP:-3.31
Silicos ITLogP: 0.89
Consensus LogP:-0.82

Water solubility

ESOL
LogS: -0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.382000
Class: Very soluble

Ali
LogS: 0.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.540000
Class: Highly soluble

SilicosIT
LogS: -2.81
Solubility(mg/ml): 0.383000
Solubility(mol/l): 0.001560
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.00

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69