ZINC ID

RADAR

PROPERTIES

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

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

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

Physiochemical Properties

Formula: C9H11N3O3S
Mol.Weight: 241.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 63.52
TPSA: 90.77

Lipophilicity

ILOGP: 1.29
XLOGP3: -0.77
WLOGP: -4.21

MLOGP:-0.22
Silicos ITLogP: 1.07
Consensus LogP:-0.57

Water solubility

ESOL
LogS: -1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.101000
Class: Very soluble

Ali
LogS: -0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.220000
Class: Very soluble

SilicosIT
LogS: -2.70
Solubility(mg/ml): 0.484000
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: -8.32

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: 3.10

37623181

Cc1ccc(cc1NC(=O)[C@@H]([NH3+])CC(=O)N)F

Physiochemical Properties

Formula: C11H15FN3O2
Mol.Weight: 240.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 62.17
TPSA: 99.83

Lipophilicity

ILOGP: 1.32
XLOGP3: -0.46
WLOGP: -0.21

MLOGP:-3.08
Silicos ITLogP: 0.74
Consensus LogP:-0.34

Water solubility

ESOL
LogS: -0.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.107000
Class: Very soluble

Ali
LogS: -1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.067600
Class: Very soluble

SilicosIT
LogS: -2.75
Solubility(mg/ml): 0.422000
Solubility(mol/l): 0.001760
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: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33

37481841

NC(=O)C[C@@H](C(=O)Nc1ccccc1C)[NH3+]

Physiochemical Properties

Formula: C11H16N3O2
Mol.Weight: 222.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 62.21
TPSA: 99.83

Lipophilicity

ILOGP: 1.25
XLOGP3: -1.18
WLOGP: -0.77

MLOGP:-3.49
Silicos ITLogP: 0.29
Consensus LogP:-0.78

Water solubility

ESOL
LogS: -0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.378000
Class: Very soluble

Ali
LogS: -0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.377000
Class: Very soluble

SilicosIT
LogS: -2.48
Solubility(mg/ml): 0.741000
Solubility(mol/l): 0.003330
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: -8.49

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: 2.11

37623219

[NH3+][C@H](C(=O)Nc1cc(F)cc(c1)F)CC(=O)N

Physiochemical Properties

Formula: C10H12F2N3O2
Mol.Weight: 244.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 57.16
TPSA: 99.83

Lipophilicity

ILOGP: 0.87
XLOGP3: -0.73
WLOGP: 0.04

MLOGP:-2.95
Silicos ITLogP: 0.69
Consensus LogP:-0.42

Water solubility

ESOL
LogS: -0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.149000
Class: Very soluble

Ali
LogS: -0.89
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.129000
Class: Very soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.551000
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: -8.31

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: 2.23

37481766

NC(=O)C[C@@H](C(=O)Nc1ccccc1Cl)[NH3+]

Physiochemical Properties

Formula: C10H13ClN3O2
Mol.Weight: 242.68
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 62.25
TPSA: 99.83

Lipophilicity

ILOGP: 1.41
XLOGP3: -0.75
WLOGP: -0.43

MLOGP:-3.22
Silicos ITLogP: 0.45
Consensus LogP:-0.51

Water solubility

ESOL
LogS: -0.82
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.151000
Class: Very soluble

Ali
LogS: -0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.135000
Class: Very soluble

SilicosIT
LogS: -2.71
Solubility(mg/ml): 0.479000
Solubility(mol/l): 0.001970
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: -8.31

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: 2.25

95070980

CN(c1nc2c([nH]1)cccc2)C[C@@H]1CCC[NH2+]1

Physiochemical Properties

Formula: C13H19N4
Mol.Weight: 231.32
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.46
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 75.09
TPSA: 48.53

Lipophilicity

ILOGP: 2.42
XLOGP3: 2.07
WLOGP: 0.34

MLOGP:-1.96
Silicos ITLogP: 1.94
Consensus LogP:0.96

Water solubility

ESOL
LogS: -2.77
Solubility(mg/ml): 0.391000
Solubility(mol/l): 0.001690
Class: Soluble

Ali
LogS: -2.72
Solubility(mg/ml): 0.442000
Solubility(mol/l): 0.001910
Class: Soluble

SilicosIT
LogS: -3.98
Solubility(mg/ml): 0.024400
Solubility(mol/l): 0.000105
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.24

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

82272437

O=C(c1cccc2c1ccn2C)Nc1n[nH]cn1

Physiochemical Properties

Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 67.35
TPSA: 75.60

Lipophilicity

ILOGP: 0.97
XLOGP3: 1.23
WLOGP: 1.36

MLOGP:0.75
Silicos ITLogP: 1.06
Consensus LogP:1.07

Water solubility

ESOL
LogS: -2.49
Solubility(mg/ml): 0.784000
Solubility(mol/l): 0.003250
Class: Soluble

Ali
LogS: -2.42
Solubility(mg/ml): 0.927000
Solubility(mol/l): 0.003840
Class: Soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.035300
Solubility(mol/l): 0.000146
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: -6.90

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: 1.98

28393017

Clc1ccc2c(c1)nc([nH]2)[N-]C(=[OH+])C

Physiochemical Properties

Formula: C9H8ClN3O
Mol.Weight: 209.63
Heavy atoms: 14
Aromatic heavy atoms:9
Fraction Csp3: 0.11
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 56.11
TPSA: 48.91

Lipophilicity

ILOGP: 0.63
XLOGP3: 1.74
WLOGP: 2.74

MLOGP:1.88
Silicos ITLogP: 2.15
Consensus LogP:1.83

Water solubility

ESOL
LogS: -2.58
Solubility(mg/ml): 0.552000
Solubility(mol/l): 0.002630
Class: Soluble

Ali
LogS: -2.38
Solubility(mg/ml): 0.866000
Solubility(mol/l): 0.004130
Class: Soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.025100
Solubility(mol/l): 0.000120
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.34

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: 1.72

37623214

NC(=O)C[C@@H](C(=O)Nc1ccc(cc1C)F)[NH3+]

Physiochemical Properties

Formula: C11H15FN3O2
Mol.Weight: 240.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 62.17
TPSA: 99.83

Lipophilicity

ILOGP: 1.20
XLOGP3: -0.46
WLOGP: -0.21

MLOGP:-3.08
Silicos ITLogP: 0.74
Consensus LogP:-0.36

Water solubility

ESOL
LogS: -0.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.107000
Class: Very soluble

Ali
LogS: -1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.067600
Class: Very soluble

SilicosIT
LogS: -2.75
Solubility(mg/ml): 0.422000
Solubility(mol/l): 0.001760
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: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25

4702802

O=C(C[C@@H]1[NH2+]CCNC1=O)Nc1ccccc1C

Physiochemical Properties

Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 77.43
TPSA: 74.81

Lipophilicity

ILOGP: 2.15
XLOGP3: 0.12
WLOGP: -1.57

MLOGP:-3.32
Silicos ITLogP: 1.36
Consensus LogP:-0.25

Water solubility

ESOL
LogS: -1.44
Solubility(mg/ml): 9.060000
Solubility(mol/l): 0.036500
Class: Very soluble

Ali
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.056700
Class: Very soluble

SilicosIT
LogS: -4.07
Solubility(mg/ml): 0.021300
Solubility(mol/l): 0.000086
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: -7.73

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

75414563

[NH3+]C[C@H]1C=CCC[NH+]1[C@@H](c1ccccc1)C(=O)[O-]

Physiochemical Properties

Formula: C14H19N2O2
Mol.Weight: 247.31
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 74.04
TPSA: 72.21

Lipophilicity

ILOGP: 1.87
XLOGP3: -0.94
WLOGP: -2.77

MLOGP:-6.18
Silicos ITLogP: 0.77
Consensus LogP:-1.45

Water solubility

ESOL
LogS: -0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.172000
Class: Very soluble

Ali
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.809000
Class: Very soluble

SilicosIT
LogS: -1.90
Solubility(mg/ml): 3.140000
Solubility(mol/l): 0.012700
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: -8.48

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: 3.42

3159692

C=CCNC(=O)Nc1ccc2c(c1)cccc2

Physiochemical Properties

Formula: C14H14N2O
Mol.Weight: 226.27
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.07
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 70.59
TPSA: 41.13

Lipophilicity

ILOGP: 2.26
XLOGP3: 2.82
WLOGP: 2.96

MLOGP:2.90
Silicos ITLogP: 2.44
Consensus LogP:2.68

Water solubility

ESOL
LogS: -3.12
Solubility(mg/ml): 0.170000
Solubility(mol/l): 0.000750
Class: Soluble

Ali
LogS: -3.34
Solubility(mg/ml): 0.103000
Solubility(mol/l): 0.000456
Class: Soluble

SilicosIT
LogS: -4.98
Solubility(mg/ml): 0.002350
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: Yes
CYP3A4: No
Log kp: -5.68

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: 1.98

9455159

O=C(c1ccccn1)Nc1cccc2c1nccc2

Physiochemical Properties

Formula: C15H11N3O
Mol.Weight: 249.27
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 73.75
TPSA: 54.88

Lipophilicity

ILOGP: 1.98
XLOGP3: 2.83
WLOGP: 2.69

MLOGP:1.49
Silicos ITLogP: 2.55
Consensus LogP:2.31

Water solubility

ESOL
LogS: -3.59
Solubility(mg/ml): 0.063600
Solubility(mol/l): 0.000255
Class: Soluble

Ali
LogS: -3.64
Solubility(mg/ml): 0.057100
Solubility(mol/l): 0.000229
Class: Soluble

SilicosIT
LogS: -5.85
Solubility(mg/ml): 0.000351
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: Yes
CYP3A4: Yes
Log kp: -5.81

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

61847635

CCNc1onc(n1)c1ccc(cc1Cl)F

Physiochemical Properties

Formula: C10H9ClFN3O
Mol.Weight: 241.65
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 58.81
TPSA: 50.95

Lipophilicity

ILOGP: 2.73
XLOGP3: 3.21
WLOGP: 3.19

MLOGP:2.35
Silicos ITLogP: 2.93
Consensus LogP:2.88

Water solubility

ESOL
LogS: -3.67
Solubility(mg/ml): 0.051500
Solubility(mol/l): 0.000213
Class: Soluble

Ali
LogS: -3.95
Solubility(mg/ml): 0.027000
Solubility(mol/l): 0.000112
Class: Soluble

SilicosIT
LogS: -5.13
Solubility(mg/ml): 0.001800
Solubility(mol/l): 0.000007
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: -5.49

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: 2.69

17304194

O=C(N=c1[nH]c2c([nH]1)cccc2)C[C@H]1CCC=C1

Physiochemical Properties

Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.29
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 70.53
TPSA: 61.01

Lipophilicity

ILOGP: 2.61
XLOGP3: 2.05
WLOGP: 2.28

MLOGP:1.89
Silicos ITLogP: 3.54
Consensus LogP:2.47

Water solubility

ESOL
LogS: -2.80
Solubility(mg/ml): 0.383000
Solubility(mol/l): 0.001590
Class: Soluble

Ali
LogS: -2.96
Solubility(mg/ml): 0.265000
Solubility(mol/l): 0.001100
Class: Soluble

SilicosIT
LogS: -4.01
Solubility(mg/ml): 0.023500
Solubility(mol/l): 0.000097
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: -6.32

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: 3.16

988330

Cc1ccc(nc1)Nc1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C13H12N4
Mol.Weight: 224.26
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 68.40
TPSA: 53.60

Lipophilicity

ILOGP: 1.72
XLOGP3: 2.99
WLOGP: 3.01

MLOGP:2.16
Silicos ITLogP: 2.69
Consensus LogP:2.51

Water solubility

ESOL
LogS: -3.64
Solubility(mg/ml): 0.052000
Solubility(mol/l): 0.000232
Class: Soluble

Ali
LogS: -3.78
Solubility(mg/ml): 0.037300
Solubility(mol/l): 0.000166
Class: Soluble

SilicosIT
LogS: -5.50
Solubility(mg/ml): 0.000706
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: -5.55

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: 2.02

49496388

CCCCc1n[nH]c(c1)NC(=O)c1[nH]nc(c1)C

Physiochemical Properties

Formula: C12H17N5O
Mol.Weight: 247.30
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.42
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 69.30
TPSA: 86.46

Lipophilicity

ILOGP: 1.55
XLOGP3: 2.14
WLOGP: 1.85

MLOGP:1.08
Silicos ITLogP: 2.63
Consensus LogP:1.85

Water solubility

ESOL
LogS: -2.74
Solubility(mg/ml): 0.454000
Solubility(mol/l): 0.001830
Class: Soluble

Ali
LogS: -3.59
Solubility(mg/ml): 0.063900
Solubility(mol/l): 0.000259
Class: Soluble

SilicosIT
LogS: -4.58
Solubility(mg/ml): 0.006430
Solubility(mol/l): 0.000026
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: -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: 2.62

57537799

[O-]C(=O)C[C@@H](COc1cccc2c1CCCC2)[NH3+]

Physiochemical Properties

Formula: C14H19NO3
Mol.Weight: 249.31
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 68.58
TPSA: 77.00

Lipophilicity

ILOGP: 2.05
XLOGP3: -0.39
WLOGP: -0.31

MLOGP:-2.15
Silicos ITLogP: 2.27
Consensus LogP:0.30

Water solubility

ESOL
LogS: -1.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.087800
Class: Very soluble

Ali
LogS: -0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.172000
Class: Very soluble

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.187000
Solubility(mol/l): 0.000750
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: -8.10

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: 2.94

9059532

Cc1c(C)[nH]n(c1=O)c1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C12H12N4O
Mol.Weight: 228.25
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.17
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 65.97
TPSA: 66.47

Lipophilicity

ILOGP: 1.22
XLOGP3: 2.12
WLOGP: 1.66

MLOGP:1.83
Silicos ITLogP: 2.59
Consensus LogP:1.88

Water solubility

ESOL
LogS: -3.13
Solubility(mg/ml): 0.168000
Solubility(mol/l): 0.000734
Class: Soluble

Ali
LogS: -3.15
Solubility(mg/ml): 0.163000
Solubility(mol/l): 0.000713
Class: Soluble

SilicosIT
LogS: -4.13
Solubility(mg/ml): 0.016900
Solubility(mol/l): 0.000074
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: -6.19

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: 2.49

53703892

C[NH2+]C[C@@H]1CCCN1c1ncnc2c1cccc2

Physiochemical Properties

Formula: C14H19N4
Mol.Weight: 243.33
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.43
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 77.85
TPSA: 45.63

Lipophilicity

ILOGP: 2.79
XLOGP3: 2.20
WLOGP: 0.41

MLOGP:-1.74
Silicos ITLogP: 1.86
Consensus LogP:1.11

Water solubility

ESOL
LogS: -2.95
Solubility(mg/ml): 0.274000
Solubility(mol/l): 0.001130
Class: Soluble

Ali
LogS: -2.79
Solubility(mg/ml): 0.392000
Solubility(mol/l): 0.001610
Class: Soluble

SilicosIT
LogS: -4.39
Solubility(mg/ml): 0.009840
Solubility(mol/l): 0.000041
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: -6.22

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

97031984

O=C([C@H]1CCn2c(C1)cnc2)/N=c\1/[nH]cc([nH]1)C

Physiochemical Properties

Formula: C12H15N5O
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.42
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 65.58
TPSA: 78.83

Lipophilicity

ILOGP: 1.56
XLOGP3: -0.30
WLOGP: 0.54

MLOGP:-0.34
Silicos ITLogP: 2.10
Consensus LogP:0.71

Water solubility

ESOL
LogS: -1.45
Solubility(mg/ml): 8.690000
Solubility(mol/l): 0.035400
Class: Very soluble

Ali
LogS: -0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.127000
Class: Very soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.225000
Solubility(mol/l): 0.000918
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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.39

82553460

Fc1ccc(cc1C)c1cn2c(n1)scc2N

Physiochemical Properties

Formula: C12H10FN3S
Mol.Weight: 247.29
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 67.83
TPSA: 71.56

Lipophilicity

ILOGP: 2.24
XLOGP3: 3.64
WLOGP: 3.52

MLOGP:2.10
Silicos ITLogP: 3.27
Consensus LogP:2.95

Water solubility

ESOL
LogS: -4.21
Solubility(mg/ml): 0.015300
Solubility(mol/l): 0.000062
Class: Moderately soluble

Ali
LogS: -4.83
Solubility(mg/ml): 0.003650
Solubility(mol/l): 0.000015
Class: Moderately soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.016200
Solubility(mol/l): 0.000065
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -5.22

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: 2.72

9420823

O=C(c1ccccn1)Nc1cccc2c1non2

Physiochemical Properties

Formula: C12H8N4O2
Mol.Weight: 240.22
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 63.81
TPSA: 80.91

Lipophilicity

ILOGP: 1.91
XLOGP3: 1.27
WLOGP: 1.68

MLOGP:0.98
Silicos ITLogP: 1.42
Consensus LogP:1.45

Water solubility

ESOL
LogS: -2.55
Solubility(mg/ml): 0.680000
Solubility(mol/l): 0.002830
Class: Soluble

Ali
LogS: -2.57
Solubility(mg/ml): 0.649000
Solubility(mol/l): 0.002700
Class: Soluble

SilicosIT
LogS: -4.69
Solubility(mg/ml): 0.004860
Solubility(mol/l): 0.000020
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: -6.86

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: 2.24

76634479

[NH3+]C[C@H](C(C)C)CC(=O)Nc1cccc(c1C)C

Physiochemical Properties

Formula: C15H25N2O
Mol.Weight: 249.37
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 78.69
TPSA: 56.74

Lipophilicity

ILOGP: 2.74
XLOGP3: 1.93
WLOGP: 1.96

MLOGP:-1.05
Silicos ITLogP: 3.08
Consensus LogP:1.73

Water solubility

ESOL
LogS: -2.45
Solubility(mg/ml): 0.879000
Solubility(mol/l): 0.003530
Class: Soluble

Ali
LogS: -2.75
Solubility(mg/ml): 0.448000
Solubility(mol/l): 0.001800
Class: Soluble

SilicosIT
LogS: -4.50
Solubility(mg/ml): 0.007890
Solubility(mol/l): 0.000032
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: -6.45

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: 2.37

53703737

C[NH2+]C[C@@H]1CCCN1c1[nH+]ncc2c1cccc2

Physiochemical Properties

Formula: C14H20N4
Mol.Weight: 244.34
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.43
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 78.75
TPSA: 46.88

Lipophilicity

ILOGP: 2.72
XLOGP3: 1.68
WLOGP: -0.17

MLOGP:-1.60
Silicos ITLogP: 1.86
Consensus LogP:0.90

Water solubility

ESOL
LogS: -2.63
Solubility(mg/ml): 0.578000
Solubility(mol/l): 0.002360
Class: Soluble

Ali
LogS: -2.28
Solubility(mg/ml): 1.290000
Solubility(mol/l): 0.005260
Class: Soluble

SilicosIT
LogS: -4.39
Solubility(mg/ml): 0.009890
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: -6.60

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: 2.80

19502322

[NH3+]C1CCN(CC1)C(=O)c1cccc(c1O)C

Physiochemical Properties

Formula: C13H19N2O2
Mol.Weight: 235.30
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 71.52
TPSA: 68.18

Lipophilicity

ILOGP: 1.87
XLOGP3: 2.41
WLOGP: 0.17

MLOGP:-2.55
Silicos ITLogP: 1.25
Consensus LogP:0.63

Water solubility

ESOL
LogS: -2.95
Solubility(mg/ml): 0.266000
Solubility(mol/l): 0.001130
Class: Soluble

Ali
LogS: -3.48
Solubility(mg/ml): 0.077200
Solubility(mol/l): 0.000328
Class: Soluble

SilicosIT
LogS: -2.30
Solubility(mg/ml): 1.180000
Solubility(mol/l): 0.005000
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: -6.02

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: 2.09

35124645

CN(C(=O)c1cccc(c1N)C)Cc1ccco1

Physiochemical Properties

Formula: C14H16N2O2
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 70.46
TPSA: 59.47

Lipophilicity

ILOGP: 2.34
XLOGP3: 2.21
WLOGP: 2.30

MLOGP:1.19
Silicos ITLogP: 2.03
Consensus LogP:2.02

Water solubility

ESOL
LogS: -2.94
Solubility(mg/ml): 0.284000
Solubility(mol/l): 0.001160
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.197000
Solubility(mol/l): 0.000807
Class: Soluble

SilicosIT
LogS: -4.24
Solubility(mg/ml): 0.014100
Solubility(mol/l): 0.000058
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: -6.22

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

49831821

Cc1cccc(c1C)OCCC(=O)n1cncc1

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: 0
MR: 69.47
TPSA: 44.12

Lipophilicity

ILOGP: 2.34
XLOGP3: 2.22
WLOGP: 2.61

MLOGP:1.74
Silicos ITLogP: 2.56
Consensus LogP:2.29

Water solubility

ESOL
LogS: -2.88
Solubility(mg/ml): 0.325000
Solubility(mol/l): 0.001330
Class: Soluble

Ali
LogS: -2.78
Solubility(mg/ml): 0.404000
Solubility(mol/l): 0.001650
Class: Soluble

SilicosIT
LogS: -4.21
Solubility(mg/ml): 0.015200
Solubility(mol/l): 0.000062
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: -6.21

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: 1.98

20234243

CCC(=O)N(c1cc(C)cc(c1)C)CCC[NH3+]

Physiochemical Properties

Formula: C14H23N2O
Mol.Weight: 235.35
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 1
MR: 73.97
TPSA: 47.95

Lipophilicity

ILOGP: 2.89
XLOGP3: 1.90
WLOGP: 1.68

MLOGP:-1.31
Silicos ITLogP: 2.57
Consensus LogP:1.55

Water solubility

ESOL
LogS: -2.36
Solubility(mg/ml): 1.020000
Solubility(mol/l): 0.004350
Class: Soluble

Ali
LogS: -2.53
Solubility(mg/ml): 0.695000
Solubility(mol/l): 0.002950
Class: Soluble

SilicosIT
LogS: -4.11
Solubility(mg/ml): 0.018200
Solubility(mol/l): 0.000077
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: -6.39

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: 1.73

6942674

Clc1ccc(cc1)NC(=O)c1[nH]nc(c1)C

Physiochemical Properties

Formula: C11H10ClN3O
Mol.Weight: 235.67
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 62.78
TPSA: 57.78

Lipophilicity

ILOGP: 1.71
XLOGP3: 2.41
WLOGP: 2.43

MLOGP:1.74
Silicos ITLogP: 2.71
Consensus LogP:2.20

Water solubility

ESOL
LogS: -3.13
Solubility(mg/ml): 0.175000
Solubility(mol/l): 0.000741
Class: Soluble

Ali
LogS: -3.27
Solubility(mg/ml): 0.128000
Solubility(mol/l): 0.000543
Class: Soluble

SilicosIT
LogS: -4.76
Solubility(mg/ml): 0.004070
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: -6.03

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: 1.77

83371692

C=CC[C@@H](c1nnc(o1)c1c(C)cccc1C)[NH3+]

Physiochemical Properties

Formula: C14H18N3O
Mol.Weight: 244.31
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 72.54
TPSA: 66.56

Lipophilicity

ILOGP: 2.65
XLOGP3: 2.18
WLOGP: 1.89

MLOGP:-1.54
Silicos ITLogP: 3.32
Consensus LogP:1.70

Water solubility

ESOL
LogS: -2.92
Solubility(mg/ml): 0.296000
Solubility(mol/l): 0.001210
Class: Soluble

Ali
LogS: -3.21
Solubility(mg/ml): 0.150000
Solubility(mol/l): 0.000615
Class: Soluble

SilicosIT
LogS: -4.71
Solubility(mg/ml): 0.004820
Solubility(mol/l): 0.000020
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: -6.24

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: 3.66

78023513

O=C(N=c1[nH]c2c([nH]1)cccc2)CCC(C)(C)C

Physiochemical Properties

Formula: C14H19N3O
Mol.Weight: 245.32
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 72.86
TPSA: 61.01

Lipophilicity

ILOGP: 2.39
XLOGP3: 3.14
WLOGP: 2.75

MLOGP:2.78
Silicos ITLogP: 4.09
Consensus LogP:3.03

Water solubility

ESOL
LogS: -3.45
Solubility(mg/ml): 0.088000
Solubility(mol/l): 0.000359
Class: Soluble

Ali
LogS: -4.09
Solubility(mg/ml): 0.019900
Solubility(mol/l): 0.000081
Class: Moderately soluble

SilicosIT
LogS: -4.94
Solubility(mg/ml): 0.002840
Solubility(mol/l): 0.000012
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: -5.57

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: 2.45

95069222

Cc1ccnc(c1)[S@](=O)C[C@H]1CCC[NH2+]1

Physiochemical Properties

Formula: C11H17N2OS
Mol.Weight: 225.33
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.55
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 66.40
TPSA: 65.78

Lipophilicity

ILOGP: 2.02
XLOGP3: 0.73
WLOGP: 0.71

MLOGP:-2.92
Silicos ITLogP: 1.49
Consensus LogP:0.40

Water solubility

ESOL
LogS: -1.79
Solubility(mg/ml): 3.610000
Solubility(mol/l): 0.016000
Class: Very soluble

Ali
LogS: -1.69
Solubility(mg/ml): 4.600000
Solubility(mol/l): 0.020400
Class: Very soluble

SilicosIT
LogS: -3.77
Solubility(mg/ml): 0.038100
Solubility(mol/l): 0.000169
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: -7.16

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: 3.36

48934233

CC(C[C@@H](N(C(=O)[C@@H](NC(=O)N)C)C)C)C

Physiochemical Properties

Formula: C11H23N3O2
Mol.Weight: 229.32
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.82
Rotatable bonds: 7
H-bond acceptors: 2
H-bond donors: 2
MR: 64.19
TPSA: 75.43

Lipophilicity

ILOGP: 2.31
XLOGP3: 1.02
WLOGP: 0.94

MLOGP:1.02
Silicos ITLogP: 0.05
Consensus LogP:1.07

Water solubility

ESOL
LogS: -1.44
Solubility(mg/ml): 8.280000
Solubility(mol/l): 0.036100
Class: Very soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.470000
Solubility(mol/l): 0.006400
Class: Soluble

SilicosIT
LogS: -1.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.050000
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: -6.97

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: 2.71

5730326

O=C(Nc1[n-]ncn1)COc1cc(C)cc(c1)C

Physiochemical Properties

Formula: C12H13N4O2
Mol.Weight: 245.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 65.61
TPSA: 77.00

Lipophilicity

ILOGP: 0.26
XLOGP3: 1.92
WLOGP: 0.88

MLOGP:1.04
Silicos ITLogP: 1.92
Consensus LogP:1.20

Water solubility

ESOL
LogS: -2.69
Solubility(mg/ml): 0.498000
Solubility(mol/l): 0.002030
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.169000
Solubility(mol/l): 0.000691
Class: Soluble

SilicosIT
LogS: -4.31
Solubility(mg/ml): 0.012100
Solubility(mol/l): 0.000049
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: -6.43

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: 2.15

205967

COc1ccccc1Nc1nnc(c(=O)n1N)C

Physiochemical Properties

Formula: C11H13N5O2
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 67.44
TPSA: 95.06

Lipophilicity

ILOGP: 1.31
XLOGP3: 0.12
WLOGP: 0.42

MLOGP:1.27
Silicos ITLogP: -0.03
Consensus LogP:0.62

Water solubility

ESOL
LogS: -1.74
Solubility(mg/ml): 4.460000
Solubility(mol/l): 0.018000
Class: Very soluble

Ali
LogS: -1.67
Solubility(mg/ml): 5.260000
Solubility(mol/l): 0.021300
Class: Very soluble

SilicosIT
LogS: -3.09
Solubility(mg/ml): 0.200000
Solubility(mol/l): 0.000807
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: 2.90

37263465

CCNC(=O)[C@@H]1CCN(C1=O)c1ccccc1C

Physiochemical Properties

Formula: C14H18N2O2
Mol.Weight: 246.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 73.67
TPSA: 49.41

Lipophilicity

ILOGP: 1.91
XLOGP3: 2.18
WLOGP: 1.10

MLOGP:1.45
Silicos ITLogP: 1.97
Consensus LogP:1.72

Water solubility

ESOL
LogS: -2.72
Solubility(mg/ml): 0.466000
Solubility(mol/l): 0.001890
Class: Soluble

Ali
LogS: -2.85
Solubility(mg/ml): 0.347000
Solubility(mol/l): 0.001410
Class: Soluble

SilicosIT
LogS: -3.69
Solubility(mg/ml): 0.050600
Solubility(mol/l): 0.000206
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: -6.25

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

70635242

CC(CSc1ccc(nn1)n1cccn1)C

Physiochemical Properties

Formula: C11H14N4S
Mol.Weight: 234.32
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 0
MR: 65.30
TPSA: 68.90

Lipophilicity

ILOGP: 2.74
XLOGP3: 2.32
WLOGP: 2.41

MLOGP:2.08
Silicos ITLogP: 1.84
Consensus LogP:2.28

Water solubility

ESOL
LogS: -3.00
Solubility(mg/ml): 0.235000
Solubility(mol/l): 0.001000
Class: Soluble

Ali
LogS: -3.41
Solubility(mg/ml): 0.092100
Solubility(mol/l): 0.000393
Class: Soluble

SilicosIT
LogS: -3.53
Solubility(mg/ml): 0.069500
Solubility(mol/l): 0.000296
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: -6.08

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: 2.78

82551022

Cc1ccc(cc1C)c1cn2c(n1)scc2N

Physiochemical Properties

Formula: C13H13N3S
Mol.Weight: 243.33
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.15
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 1
MR: 72.84
TPSA: 71.56

Lipophilicity

ILOGP: 2.35
XLOGP3: 3.91
WLOGP: 3.27

MLOGP:1.97
Silicos ITLogP: 3.35
Consensus LogP:2.97

Water solubility

ESOL
LogS: -4.36
Solubility(mg/ml): 0.010700
Solubility(mol/l): 0.000044
Class: Moderately soluble

Ali
LogS: -5.11
Solubility(mg/ml): 0.001880
Solubility(mol/l): 0.000008
Class: Moderately soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012400
Solubility(mol/l): 0.000051
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -5.01

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: 2.82

76209599

Cc1nc2c([nH]1)cc(cc2)Cc1ccncc1

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: 1.68
XLOGP3: 2.74
WLOGP: 2.86

MLOGP:1.93
Silicos ITLogP: 3.85
Consensus LogP:2.61

Water solubility

ESOL
LogS: -3.47
Solubility(mg/ml): 0.075400
Solubility(mol/l): 0.000338
Class: Soluble

Ali
LogS: -3.27
Solubility(mg/ml): 0.121000
Solubility(mol/l): 0.000540
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: -5.72

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: 1.84

83008980

[NH3+]C[C@@H](c1cccc2c1oc(c2)C)C(=O)[O-]

Physiochemical Properties

Formula: C12H13NO3
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 59.55
TPSA: 80.91

Lipophilicity

ILOGP: 1.76
XLOGP3: -1.00
WLOGP: -0.18

MLOGP:-2.85
Silicos ITLogP: 1.89
Consensus LogP:-0.08

Water solubility

ESOL
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.163000
Class: Very soluble

Ali
LogS: -0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.613000
Class: Very soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.156000
Solubility(mol/l): 0.000710
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: -8.35

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: 3.07

83299501

C[C@@H](C(=O)c1ccc2c(n1)c(O)ccc2)N

Physiochemical Properties

Formula: C12H12N2O2
Mol.Weight: 216.24
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 61.47
TPSA: 76.21

Lipophilicity

ILOGP: 1.74
XLOGP3: 1.34
WLOGP: 1.47

MLOGP:0.25
Silicos ITLogP: 1.60
Consensus LogP:1.28

Water solubility

ESOL
LogS: -2.36
Solubility(mg/ml): 0.954000
Solubility(mol/l): 0.004410
Class: Soluble

Ali
LogS: -2.54
Solubility(mg/ml): 0.621000
Solubility(mol/l): 0.002870
Class: Soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.150000
Solubility(mol/l): 0.000695
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: -6.67

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: 2.18

59895979

O=C(N1CCOc2c1cccc2)c1cscn1

Physiochemical Properties

Formula: C12H10N2O2S
Mol.Weight: 246.28
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 68.54
TPSA: 70.67

Lipophilicity

ILOGP: 2.23
XLOGP3: 2.05
WLOGP: 1.80

MLOGP:0.92
Silicos ITLogP: 2.77
Consensus LogP:1.96

Water solubility

ESOL
LogS: -3.01
Solubility(mg/ml): 0.243000
Solubility(mol/l): 0.000988
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.169000
Solubility(mol/l): 0.000688
Class: Soluble

SilicosIT
LogS: -3.39
Solubility(mg/ml): 0.099400
Solubility(mol/l): 0.000404
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
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: 2.49

58374127

Cc1ccc(c(c1)C)NCC(=O)N1CCCCC1

Physiochemical Properties

Formula: C15H22N2O
Mol.Weight: 246.35
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 79.42
TPSA: 32.34

Lipophilicity

ILOGP: 2.94
XLOGP3: 3.01
WLOGP: 2.16

MLOGP:2.24
Silicos ITLogP: 2.95
Consensus LogP:2.66

Water solubility

ESOL
LogS: -3.25
Solubility(mg/ml): 0.140000
Solubility(mol/l): 0.000567
Class: Soluble

Ali
LogS: -3.35
Solubility(mg/ml): 0.109000
Solubility(mol/l): 0.000443
Class: Soluble

SilicosIT
LogS: -4.31
Solubility(mg/ml): 0.012100
Solubility(mol/l): 0.000049
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.67

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

76042285

[NH3+]CCn1c(nc2c1ccc(c2)N)C(=O)C

Physiochemical Properties

Formula: C11H15N4O
Mol.Weight: 219.26
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 64.37
TPSA: 88.55

Lipophilicity

ILOGP: 1.51
XLOGP3: -0.23
WLOGP: 0.07

MLOGP:-3.83
Silicos ITLogP: 0.51
Consensus LogP:-0.40

Water solubility

ESOL
LogS: -1.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.053400
Class: Very soluble

Ali
LogS: -1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.067300
Class: Very soluble

SilicosIT
LogS: -2.52
Solubility(mg/ml): 0.661000
Solubility(mol/l): 0.003010
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: -7.80

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: 2.18

6483195

Cc1c(nn(c1O)C1=[NH+]CCN1)c1ccccc1

Physiochemical Properties

Formula: C13H15N4O
Mol.Weight: 243.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 78.10
TPSA: 64.05

Lipophilicity

ILOGP: 2.41
XLOGP3: 1.63
WLOGP: -1.31

MLOGP:1.72
Silicos ITLogP: 2.09
Consensus LogP:1.31

Water solubility

ESOL
LogS: -2.70
Solubility(mg/ml): 0.490000
Solubility(mol/l): 0.002020
Class: Soluble

Ali
LogS: -2.59
Solubility(mg/ml): 0.629000
Solubility(mol/l): 0.002580
Class: Soluble

SilicosIT
LogS: -3.66
Solubility(mg/ml): 0.053100
Solubility(mol/l): 0.000218
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.63

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: 3.20

37482340

NC(=O)C[C@H]([NH3+])C(=O)Nc1cccnc1Cl

Physiochemical Properties

Formula: C9H12ClN4O2
Mol.Weight: 243.67
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 60.05
TPSA: 112.72

Lipophilicity

ILOGP: 1.06
XLOGP3: -1.04
WLOGP: -1.03

MLOGP:-4.71
Silicos ITLogP: -0.05
Consensus LogP:-1.16

Water solubility

ESOL
LogS: -0.64
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.227000
Class: Very soluble

Ali
LogS: -0.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.145000
Class: Very soluble

SilicosIT
LogS: -2.33
Solubility(mg/ml): 1.130000
Solubility(mol/l): 0.004660
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: -8.52

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: 2.62

72338332

Cc1ccc(c(c1)NC(=O)c1[nH]nc(c1)N)F

Physiochemical Properties

Formula: C11H11FN4O
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 62.13
TPSA: 83.80

Lipophilicity

ILOGP: 1.49
XLOGP3: 1.50
WLOGP: 1.93

MLOGP:1.44
Silicos ITLogP: 1.77
Consensus LogP:1.63

Water solubility

ESOL
LogS: -2.52
Solubility(mg/ml): 0.711000
Solubility(mol/l): 0.003030
Class: Soluble

Ali
LogS: -2.87
Solubility(mg/ml): 0.318000
Solubility(mol/l): 0.001360
Class: Soluble

SilicosIT
LogS: -4.07
Solubility(mg/ml): 0.020000
Solubility(mol/l): 0.000086
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: -6.66

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: 2.07

1144319

Nc1nn(c(n1)N)c1cc(C)nc2n1ncn2

Physiochemical Properties

Formula: C8H9N9
Mol.Weight: 231.22
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.12
Rotatable bonds: 1
H-bond acceptors: 5
H-bond donors: 2
MR: 59.47
TPSA: 125.83

Lipophilicity

ILOGP: 0.49
XLOGP3: -0.12
WLOGP: -0.81

MLOGP:-0.17
Silicos ITLogP: -2.04
Consensus LogP:-0.53

Water solubility

ESOL
LogS: -1.74
Solubility(mg/ml): 4.190000
Solubility(mol/l): 0.018100
Class: Very soluble

Ali
LogS: -2.07
Solubility(mg/ml): 1.970000
Solubility(mol/l): 0.008530
Class: Soluble

SilicosIT
LogS: -1.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.066800
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: -7.80

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: 2.63

5117403

O[C@@H](c1ccc2c(c1)[nH]c([nH+]2)N)c1ccccc1

Physiochemical Properties

Formula: C14H14N3O
Mol.Weight: 240.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 4
MR: 72.01
TPSA: 76.18

Lipophilicity

ILOGP: 1.15
XLOGP3: 1.56
WLOGP: 1.33

MLOGP:1.75
Silicos ITLogP: 2.37
Consensus LogP:1.63

Water solubility

ESOL
LogS: -2.80
Solubility(mg/ml): 0.383000
Solubility(mol/l): 0.001600
Class: Soluble

Ali
LogS: -2.77
Solubility(mg/ml): 0.408000
Solubility(mol/l): 0.001700
Class: Soluble

SilicosIT
LogS: -4.55
Solubility(mg/ml): 0.006790
Solubility(mol/l): 0.000028
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: -6.66

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

19409388

O=C([C@@H]1CCC[NH2+]1)Nc1cccc2c1CCCC2

Physiochemical Properties

Formula: C15H21N2O
Mol.Weight: 245.34
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 78.17
TPSA: 45.71

Lipophilicity

ILOGP: 2.14
XLOGP3: 2.60
WLOGP: 0.66

MLOGP:-1.44
Silicos ITLogP: 2.92
Consensus LogP:1.38

Water solubility

ESOL
LogS: -3.05
Solubility(mg/ml): 0.220000
Solubility(mol/l): 0.000896
Class: Soluble

Ali
LogS: -3.21
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000618
Class: Soluble

SilicosIT
LogS: -4.44
Solubility(mg/ml): 0.008850
Solubility(mol/l): 0.000036
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: -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: 2.72

72338326

Cc1ccc(c(c1)NC(=O)c1[nH]nc(c1)N)O

Physiochemical Properties

Formula: C11H12N4O2
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 4
MR: 64.20
TPSA: 104.03

Lipophilicity

ILOGP: 1.05
XLOGP3: 1.05
WLOGP: 1.08

MLOGP:0.49
Silicos ITLogP: 0.87
Consensus LogP:0.91

Water solubility

ESOL
LogS: -2.22
Solubility(mg/ml): 1.390000
Solubility(mol/l): 0.006000
Class: Soluble

Ali
LogS: -2.83
Solubility(mg/ml): 0.347000
Solubility(mol/l): 0.001490
Class: Soluble

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.142000
Solubility(mol/l): 0.000611
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: -6.97

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

83361665

Oc1ccc(cc1)CNc1cccc(n1)Cl

Physiochemical Properties

Formula: C12H11ClN2O
Mol.Weight: 234.68
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 65.06
TPSA: 45.15

Lipophilicity

ILOGP: 2.12
XLOGP3: 3.27
WLOGP: 2.71

MLOGP:2.09
Silicos ITLogP: 2.67
Consensus LogP:2.57

Water solubility

ESOL
LogS: -3.71
Solubility(mg/ml): 0.045500
Solubility(mol/l): 0.000194
Class: Soluble

Ali
LogS: -3.89
Solubility(mg/ml): 0.030100
Solubility(mol/l): 0.000128
Class: Soluble

SilicosIT
LogS: -5.05
Solubility(mg/ml): 0.002110
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: Yes
CYP3A4: Yes
Log kp: -5.41

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: 1.81

19486558

Cc1ccc(c(c1)c1nc2c([nH]1)cccc2)N

Physiochemical Properties

Formula: C14H13N3
Mol.Weight: 223.27
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 2
MR: 70.90
TPSA: 54.70

Lipophilicity

ILOGP: 1.92
XLOGP3: 2.92
WLOGP: 3.13

MLOGP:2.46
Silicos ITLogP: 3.31
Consensus LogP:2.75

Water solubility

ESOL
LogS: -3.65
Solubility(mg/ml): 0.049900
Solubility(mol/l): 0.000223
Class: Soluble

Ali
LogS: -3.73
Solubility(mg/ml): 0.041600
Solubility(mol/l): 0.000186
Class: Soluble

SilicosIT
LogS: -5.46
Solubility(mg/ml): 0.000767
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: -5.59

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: 1.92

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

76161485

[O-]C(=O)[C@@H](Cc1nnc2n1c1ccccc1o2)[NH3+]

Physiochemical Properties

Formula: C11H10N4O3
Mol.Weight: 246.22
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 61.13
TPSA: 111.10

Lipophilicity

ILOGP: 0.82
XLOGP3: -1.21
WLOGP: -1.62

MLOGP:-3.30
Silicos ITLogP: -0.14
Consensus LogP:-1.09

Water solubility

ESOL
LogS: -0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.126000
Class: Very soluble

Ali
LogS: -0.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.235000
Class: Very soluble

SilicosIT
LogS: -2.08
Solubility(mg/ml): 2.060000
Solubility(mol/l): 0.008380
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: -8.66

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: 3.35

83018649

[NH3+]C[C@@H](c1coc2c1cc(O)cc2)C(=O)[O-]

Physiochemical Properties

Formula: C11H11NO4
Mol.Weight: 221.21
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 56.61
TPSA: 101.14

Lipophilicity

ILOGP: 1.24
XLOGP3: -1.75
WLOGP: -0.79

MLOGP:-3.69
Silicos ITLogP: 0.92
Consensus LogP:-0.81

Water solubility

ESOL
LogS: -0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.471000
Class: Very soluble

Ali
LogS: 0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.380000
Class: Highly soluble

SilicosIT
LogS: -2.19
Solubility(mg/ml): 1.430000
Solubility(mol/l): 0.006490
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: 2.96

96403146

O=C(C12CC3CC(C2)CC(C1)C3)Nc1ncn[nH]1

Physiochemical Properties

Formula: C13H18N4O
Mol.Weight: 246.31
Heavy atoms: 18
Aromatic heavy atoms:5
Fraction Csp3: 0.77
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 67.36
TPSA: 70.67

Lipophilicity

ILOGP: 1.27
XLOGP3: 2.08
WLOGP: 1.77

MLOGP:1.71
Silicos ITLogP: 1.68
Consensus LogP:1.70

Water solubility

ESOL
LogS: -2.69
Solubility(mg/ml): 0.509000
Solubility(mol/l): 0.002070
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.158000
Solubility(mol/l): 0.000640
Class: Soluble

SilicosIT
LogS: -2.94
Solubility(mg/ml): 0.286000
Solubility(mol/l): 0.001160
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
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: 1
Synthetic Accessibility: 4.51

83334847

C[NH2+]CC(=O)c1ccc2c(n1)c(Cl)ccc2

Physiochemical Properties

Formula: C12H12ClN2O
Mol.Weight: 235.69
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 65.81
TPSA: 46.57

Lipophilicity

ILOGP: 2.28
XLOGP3: 2.44
WLOGP: 1.26

MLOGP:-2.31
Silicos ITLogP: 2.96
Consensus LogP:1.33

Water solubility

ESOL
LogS: -3.10
Solubility(mg/ml): 0.186000
Solubility(mol/l): 0.000789
Class: Soluble

Ali
LogS: -3.06
Solubility(mg/ml): 0.205000
Solubility(mol/l): 0.000869
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: Yes
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: 0
Leadlikeness: 1
Synthetic Accessibility: 1.71

798226

COc1ccc(cc1)c1nc(c(n1[O-])C(=O)C)C

Physiochemical Properties

Formula: C13H13N2O3
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 68.08
TPSA: 67.18

Lipophilicity

ILOGP: 2.52
XLOGP3: 2.69
WLOGP: 2.42

MLOGP:1.18
Silicos ITLogP: 1.84
Consensus LogP:2.13

Water solubility

ESOL
LogS: -3.31
Solubility(mg/ml): 0.120000
Solubility(mol/l): 0.000490
Class: Soluble

Ali
LogS: -3.75
Solubility(mg/ml): 0.043300
Solubility(mol/l): 0.000176
Class: Soluble

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000618
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: -5.89

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: 2.59

83134291

[O-]C(=O)[C@H](c1n[nH]c2c1cc(Cl)cc2)C[NH3+]

Physiochemical Properties

Formula: C10H10ClN3O2
Mol.Weight: 239.66
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 59.48
TPSA: 96.45

Lipophilicity

ILOGP: 0.86
XLOGP3: -1.51
WLOGP: -0.71

MLOGP:-2.88
Silicos ITLogP: 1.65
Consensus LogP:-0.52

Water solubility

ESOL
LogS: -0.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.255000
Class: Very soluble

Ali
LogS: -0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.978000
Class: Very soluble

SilicosIT
LogS: -3.00
Solubility(mg/ml): 0.239000
Solubility(mol/l): 0.000995
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: -8.83

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: 2.45

47516133

O=C(c1cn2c(n1)nccc2)Nc1ccccc1

Physiochemical Properties

Formula: C13H10N4O
Mol.Weight: 238.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 67.20
TPSA: 59.29

Lipophilicity

ILOGP: 1.27
XLOGP3: 2.28
WLOGP: 1.79

MLOGP:1.25
Silicos ITLogP: 1.00
Consensus LogP:1.52

Water solubility

ESOL
LogS: -3.17
Solubility(mg/ml): 0.160000
Solubility(mol/l): 0.000673
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.164000
Solubility(mol/l): 0.000688
Class: Soluble

SilicosIT
LogS: -4.24
Solubility(mg/ml): 0.013800
Solubility(mol/l): 0.000058
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: -6.13

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: 1.95

76042292

[NH3+]CCn1c(nc2c1ccc(c2)F)C(=O)C

Physiochemical Properties

Formula: C11H13FN3O
Mol.Weight: 222.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 59.92
TPSA: 62.53

Lipophilicity

ILOGP: 1.93
XLOGP3: 0.55
WLOGP: 1.04

MLOGP:-2.86
Silicos ITLogP: 1.65
Consensus LogP:0.46

Water solubility

ESOL
LogS: -1.78
Solubility(mg/ml): 3.670000
Solubility(mol/l): 0.016500
Class: Very soluble

Ali
LogS: -1.44
Solubility(mg/ml): 8.160000
Solubility(mol/l): 0.036700
Class: Very soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.154000
Solubility(mol/l): 0.000693
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: -7.27

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

70631660

COCCSc1ccc(nn1)n1cccn1

Physiochemical Properties

Formula: C10H12N4OS
Mol.Weight: 236.29
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 0
MR: 61.57
TPSA: 78.13

Lipophilicity

ILOGP: 2.57
XLOGP3: 0.84
WLOGP: 1.40

MLOGP:0.96
Silicos ITLogP: 1.20
Consensus LogP:1.39

Water solubility

ESOL
LogS: -2.01
Solubility(mg/ml): 2.290000
Solubility(mol/l): 0.009710
Class: Soluble

Ali
LogS: -2.06
Solubility(mg/ml): 2.040000
Solubility(mol/l): 0.008640
Class: Soluble

SilicosIT
LogS: -3.24
Solubility(mg/ml): 0.137000
Solubility(mol/l): 0.000579
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: -7.14

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: 2.77

97031983

O=C([C@@H]1CCn2c(C1)cnc2)/N=c\1/[nH]cc([nH]1)C

Physiochemical Properties

Formula: C12H15N5O
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.42
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 65.58
TPSA: 78.83

Lipophilicity

ILOGP: 1.31
XLOGP3: -0.30
WLOGP: 0.54

MLOGP:-0.34
Silicos ITLogP: 2.10
Consensus LogP:0.66

Water solubility

ESOL
LogS: -1.45
Solubility(mg/ml): 8.690000
Solubility(mol/l): 0.035400
Class: Very soluble

Ali
LogS: -0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.127000
Class: Very soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.225000
Solubility(mol/l): 0.000918
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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.39

41638855

C#CCNC(=O)Nc1ccccc1C(F)(F)F

Physiochemical Properties

Formula: C11H9F3N2O
Mol.Weight: 242.20
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 56.72
TPSA: 41.13

Lipophilicity

ILOGP: 2.25
XLOGP3: 1.11
WLOGP: 3.50

MLOGP:2.97
Silicos ITLogP: 2.23
Consensus LogP:2.41

Water solubility

ESOL
LogS: -1.97
Solubility(mg/ml): 2.580000
Solubility(mol/l): 0.010700
Class: Very soluble

Ali
LogS: -1.57
Solubility(mg/ml): 6.570000
Solubility(mol/l): 0.027100
Class: Very soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.035800
Solubility(mol/l): 0.000148
Class: Soluble

Phyarmacokinetics

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

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: 2.09

40516766

Brc1ccc(nc1)n1ccc(n1)N

Physiochemical Properties

Formula: C8H7BrN4
Mol.Weight: 239.07
Heavy atoms: 13
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 53.46
TPSA: 56.73

Lipophilicity

ILOGP: 1.84
XLOGP3: 1.50
WLOGP: 1.62

MLOGP:1.50
Silicos ITLogP: 0.95
Consensus LogP:1.48

Water solubility

ESOL
LogS: -2.83
Solubility(mg/ml): 0.356000
Solubility(mol/l): 0.001490
Class: Soluble

Ali
LogS: -2.30
Solubility(mg/ml): 1.200000
Solubility(mol/l): 0.005020
Class: Soluble

SilicosIT
LogS: -3.06
Solubility(mg/ml): 0.211000
Solubility(mol/l): 0.000881
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.69

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: 2.29

83373657

COc1cccc(c1O)CNc1cncnc1C

Physiochemical Properties

Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 69.31
TPSA: 67.27

Lipophilicity

ILOGP: 2.44
XLOGP3: 1.70
WLOGP: 1.77

MLOGP:0.41
Silicos ITLogP: 2.00
Consensus LogP:1.66

Water solubility

ESOL
LogS: -2.66
Solubility(mg/ml): 0.535000
Solubility(mol/l): 0.002180
Class: Soluble

Ali
LogS: -2.73
Solubility(mg/ml): 0.459000
Solubility(mol/l): 0.001870
Class: Soluble

SilicosIT
LogS: -4.57
Solubility(mg/ml): 0.006570
Solubility(mol/l): 0.000027
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: -6.59

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: 1.98

37623197

CCc1ccccc1NC(=O)[C@H](CC(=O)N)[NH3+]

Physiochemical Properties

Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 67.01
TPSA: 99.83

Lipophilicity

ILOGP: 1.59
XLOGP3: -0.71
WLOGP: -0.52

MLOGP:-3.20
Silicos ITLogP: 0.67
Consensus LogP:-0.43

Water solubility

ESOL
LogS: -0.72
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.189000
Class: Very soluble

Ali
LogS: -0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.123000
Class: Very soluble

SilicosIT
LogS: -2.88
Solubility(mg/ml): 0.311000
Solubility(mol/l): 0.001320
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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30

12946727

Cn1ccc(n1)NC(=O)c1cc2c([nH]1)cccc2

Physiochemical Properties

Formula: C13H12N4O
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 69.56
TPSA: 62.71

Lipophilicity

ILOGP: 0.94
XLOGP3: 1.86
WLOGP: 1.96

MLOGP:1.43
Silicos ITLogP: 1.60
Consensus LogP:1.56

Water solubility

ESOL
LogS: -2.88
Solubility(mg/ml): 0.317000
Solubility(mol/l): 0.001320
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.382000
Solubility(mol/l): 0.001590
Class: Soluble

SilicosIT
LogS: -4.21
Solubility(mg/ml): 0.014900
Solubility(mol/l): 0.000062
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: -6.44

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

44677659

c1ccc(cc1)[C@H]1C[C@H]1Nc1[nH]c2c([nH+]1)cccc2

Physiochemical Properties

Formula: C16H16N3
Mol.Weight: 250.32
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.19
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 3
MR: 78.28
TPSA: 41.96

Lipophilicity

ILOGP: 2.26
XLOGP3: 3.75
WLOGP: 2.76

MLOGP:3.10
Silicos ITLogP: 3.29
Consensus LogP:3.03

Water solubility

ESOL
LogS: -4.14
Solubility(mg/ml): 0.018100
Solubility(mol/l): 0.000072
Class: Moderately soluble

Ali
LogS: -4.32
Solubility(mg/ml): 0.011900
Solubility(mol/l): 0.000048
Class: Moderately soluble

SilicosIT
LogS: -5.85
Solubility(mg/ml): 0.000350
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.16

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: 2.61

72166782

c1ccc2c(c1)CN(C2)c1ccc2c(n1)[nH]cc2

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: 1
MR: 75.77
TPSA: 31.92

Lipophilicity

ILOGP: 2.25
XLOGP3: 2.83
WLOGP: 2.40

MLOGP:2.86
Silicos ITLogP: 3.17
Consensus LogP:2.70

Water solubility

ESOL
LogS: -3.63
Solubility(mg/ml): 0.054900
Solubility(mol/l): 0.000233
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.163000
Solubility(mol/l): 0.000695
Class: Soluble

SilicosIT
LogS: -5.32
Solubility(mg/ml): 0.001120
Solubility(mol/l): 0.000005
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: -5.73

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: 1.97

35430355

CC[NH2+]Cc1c(nc2n1ccs2)n1cccn1

Physiochemical Properties

Formula: C11H14N5S
Mol.Weight: 248.33
Heavy atoms: 17
Aromatic heavy atoms:13
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 68.83
TPSA: 79.97

Lipophilicity

ILOGP: 2.45
XLOGP3: 1.94
WLOGP: 0.51

MLOGP:-3.10
Silicos ITLogP: 1.47
Consensus LogP:0.65

Water solubility

ESOL
LogS: -2.90
Solubility(mg/ml): 0.310000
Solubility(mol/l): 0.001250
Class: Soluble

Ali
LogS: -3.24
Solubility(mg/ml): 0.142000
Solubility(mol/l): 0.000571
Class: Soluble

SilicosIT
LogS: -3.14
Solubility(mg/ml): 0.180000
Solubility(mol/l): 0.000726
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: -6.44

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: 3.17

65385146

C1Cc2[nH]cnc2[C@@H]([NH2+]1)c1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C13H14N5
Mol.Weight: 240.28
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.23
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 3
MR: 73.03
TPSA: 73.97

Lipophilicity

ILOGP: 0.59
XLOGP3: 0.83
WLOGP: -0.21

MLOGP:-3.26
Silicos ITLogP: 2.55
Consensus LogP:0.10

Water solubility

ESOL
LogS: -2.36
Solubility(mg/ml): 1.040000
Solubility(mol/l): 0.004340
Class: Soluble

Ali
LogS: -1.97
Solubility(mg/ml): 2.600000
Solubility(mol/l): 0.010800
Class: Very soluble

SilicosIT
LogS: -4.92
Solubility(mg/ml): 0.002860
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: -7.18

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

75913878

Cc1cc(cc(c1)C)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: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 60.53
TPSA: 70.67

Lipophilicity

ILOGP: 1.26
XLOGP3: 1.88
WLOGP: 1.48

MLOGP:0.76
Silicos ITLogP: 2.02
Consensus LogP:1.48

Water solubility

ESOL
LogS: -2.68
Solubility(mg/ml): 0.456000
Solubility(mol/l): 0.002110
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.223000
Solubility(mol/l): 0.001030
Class: Soluble

SilicosIT
LogS: -4.16
Solubility(mg/ml): 0.014900
Solubility(mol/l): 0.000069
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: -6.28

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: 1.85

6736865

Cc1cc(cc(c1)C)NC(=O)c1[nH]nc(c1)C

Physiochemical Properties

Formula: C13H15N3O
Mol.Weight: 229.28
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 67.70
TPSA: 57.78

Lipophilicity

ILOGP: 1.97
XLOGP3: 2.51
WLOGP: 2.40

MLOGP:1.74
Silicos ITLogP: 3.05
Consensus LogP:2.33

Water solubility

ESOL
LogS: -3.12
Solubility(mg/ml): 0.172000
Solubility(mol/l): 0.000752
Class: Soluble

Ali
LogS: -3.37
Solubility(mg/ml): 0.098000
Solubility(mol/l): 0.000427
Class: Soluble

SilicosIT
LogS: -4.92
Solubility(mg/ml): 0.002740
Solubility(mol/l): 0.000012
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: -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: 1.92

83134364

[O-]C(=O)C[C@@H]1[NH2+]CC[C@H]1c1ccccc1Cl

Physiochemical Properties

Formula: C12H14ClNO2
Mol.Weight: 239.70
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 65.85
TPSA: 56.74

Lipophilicity

ILOGP: 1.88
XLOGP3: -0.41
WLOGP: -0.48

MLOGP:-1.56
Silicos ITLogP: 2.39
Consensus LogP:0.36

Water solubility

ESOL
LogS: -1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.071200
Class: Very soluble

Ali
LogS: -0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.482000
Class: Very soluble

SilicosIT
LogS: -3.50
Solubility(mg/ml): 0.076100
Solubility(mol/l): 0.000318
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: -8.05

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: 2.62

83320219

[NH3+]CC1(COc2c(OC1)cccc2)C(=O)[O-]

Physiochemical Properties

Formula: C11H13NO4
Mol.Weight: 223.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 55.27
TPSA: 86.23

Lipophilicity

ILOGP: 0.96
XLOGP3: -2.23
WLOGP: -1.56

MLOGP:-3.52
Silicos ITLogP: 0.90
Consensus LogP:-1.09

Water solubility

ESOL
LogS: 0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.080000
Class: Highly soluble

Ali
LogS: 0.95
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.950000
Class: Highly soluble

SilicosIT
LogS: -2.12
Solubility(mg/ml): 1.680000
Solubility(mol/l): 0.007520
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: 2.71

83301827

C[C@@H](C(=O)c1ccc2c(n1)c(F)ccc2)N

Physiochemical Properties

Formula: C12H11FN2O
Mol.Weight: 218.23
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 59.41
TPSA: 55.98

Lipophilicity

ILOGP: 1.92
XLOGP3: 1.80
WLOGP: 2.32

MLOGP:1.24
Silicos ITLogP: 2.50
Consensus LogP:1.96

Water solubility

ESOL
LogS: -2.66
Solubility(mg/ml): 0.480000
Solubility(mol/l): 0.002200
Class: Soluble

Ali
LogS: -2.59
Solubility(mg/ml): 0.555000
Solubility(mol/l): 0.002540
Class: Soluble

SilicosIT
LogS: -4.01
Solubility(mg/ml): 0.021200
Solubility(mol/l): 0.000097
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: -6.35

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

83070981

[NH3+]C[C@H](c1ccc(c(c1O)Cl)C)C(=O)[O-]

Physiochemical Properties

Formula: C10H12ClNO3
Mol.Weight: 229.66
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 56.82
TPSA: 88.00

Lipophilicity

ILOGP: 1.41
XLOGP3: -1.16
WLOGP: -0.57

MLOGP:-2.30
Silicos ITLogP: 1.55
Consensus LogP:-0.21

Water solubility

ESOL
LogS: -0.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.234000
Class: Very soluble

Ali
LogS: -0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.638000
Class: Very soluble

SilicosIT
LogS: -2.30
Solubility(mg/ml): 1.150000
Solubility(mol/l): 0.005000
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: -8.52

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: 2.17

19951272

Nc1ccc(nc1)Nc1ccc(c(c1)C(=O)[O-])O

Physiochemical Properties

Formula: C12H10N3O3
Mol.Weight: 244.23
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 65.23
TPSA: 111.30

Lipophilicity

ILOGP: 1.19
XLOGP3: 1.77
WLOGP: 0.48

MLOGP:-0.52
Silicos ITLogP: 0.35
Consensus LogP:0.66

Water solubility

ESOL
LogS: -2.76
Solubility(mg/ml): 0.420000
Solubility(mol/l): 0.001720
Class: Soluble

Ali
LogS: -3.73
Solubility(mg/ml): 0.046000
Solubility(mol/l): 0.000188
Class: Soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.223000
Solubility(mol/l): 0.000912
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: -6.53

Druglikeness

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

Medicinal Chemistry

PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.15

63784927

Nc1ccc(cc1)[C@@H]1[NH+]=c2c(=[NH+]1)cccn2

Physiochemical Properties

Formula: C12H12N4
Mol.Weight: 212.25
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 3
MR: 68.82
TPSA: 66.85

Lipophilicity

ILOGP: 1.30
XLOGP3: 0.31
WLOGP: -4.30

MLOGP:1.76
Silicos ITLogP: 2.88
Consensus LogP:0.39

Water solubility

ESOL
LogS: -1.84
Solubility(mg/ml): 3.070000
Solubility(mol/l): 0.014400
Class: Very soluble

Ali
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.052900
Class: Very soluble

SilicosIT
LogS: -4.33
Solubility(mg/ml): 0.010000
Solubility(mol/l): 0.000047
Class: Moderately soluble

Phyarmacokinetics

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

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: 3.73

13112067

Cc1ccc2c(c1)[nH]c(n2)c1cccc(c1)N

Physiochemical Properties

Formula: C14H13N3
Mol.Weight: 223.27
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 2
MR: 70.90
TPSA: 54.70

Lipophilicity

ILOGP: 1.67
XLOGP3: 2.92
WLOGP: 3.13

MLOGP:2.46
Silicos ITLogP: 3.31
Consensus LogP:2.70

Water solubility

ESOL
LogS: -3.65
Solubility(mg/ml): 0.049900
Solubility(mol/l): 0.000223
Class: Soluble

Ali
LogS: -3.73
Solubility(mg/ml): 0.041600
Solubility(mol/l): 0.000186
Class: Soluble

SilicosIT
LogS: -5.46
Solubility(mg/ml): 0.000767
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: -5.59

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: 1.91

96964764

NC(=O)N(c1cccc2c1[nH]c(c2)C)C[C@@H]([NH3+])C

Physiochemical Properties

Formula: C13H19N4O
Mol.Weight: 247.32
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 74.35
TPSA: 89.76

Lipophilicity

ILOGP: 1.72
XLOGP3: 0.73
WLOGP: 0.99

MLOGP:-2.73
Silicos ITLogP: 0.94
Consensus LogP:0.33

Water solubility

ESOL
LogS: -1.94
Solubility(mg/ml): 2.840000
Solubility(mol/l): 0.011500
Class: Very soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.580000
Solubility(mol/l): 0.006400
Class: Soluble

SilicosIT
LogS: -3.08
Solubility(mg/ml): 0.204000
Solubility(mol/l): 0.000824
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: -7.29

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: 2.70

10914400

O=C(c1cocc1)Nc1cccc2c1nccc2

Physiochemical Properties

Formula: C14H10N2O2
Mol.Weight: 238.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 68.22
TPSA: 55.13

Lipophilicity

ILOGP: 2.45
XLOGP3: 2.63
WLOGP: 2.89

MLOGP:1.27
Silicos ITLogP: 2.50
Consensus LogP:2.35

Water solubility

ESOL
LogS: -3.39
Solubility(mg/ml): 0.096500
Solubility(mol/l): 0.000405
Class: Soluble

Ali
LogS: -3.44
Solubility(mg/ml): 0.086900
Solubility(mol/l): 0.000365
Class: Soluble

SilicosIT
LogS: -5.44
Solubility(mg/ml): 0.000869
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: Yes
Log kp: -5.89

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: 2.40

61191136

O=C(c1[nH]ccc1)N=c1[nH]c2c([nH]1)cccc2

Physiochemical Properties

Formula: C12H10N4O
Mol.Weight: 226.23
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 63.34
TPSA: 76.80

Lipophilicity

ILOGP: 2.01
XLOGP3: 1.40
WLOGP: 1.57

MLOGP:0.68
Silicos ITLogP: 3.27
Consensus LogP:1.78

Water solubility

ESOL
LogS: -2.60
Solubility(mg/ml): 0.566000
Solubility(mol/l): 0.002500
Class: Soluble

Ali
LogS: -2.62
Solubility(mg/ml): 0.547000
Solubility(mol/l): 0.002420
Class: Soluble

SilicosIT
LogS: -4.65
Solubility(mg/ml): 0.005110
Solubility(mol/l): 0.000023
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: -6.69

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

40489541

Cn1ncc(c1)C(=O)Nc1ccc2c(c1)cn[nH]2

Physiochemical Properties

Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 67.35
TPSA: 75.60

Lipophilicity

ILOGP: 1.11
XLOGP3: 0.70
WLOGP: 1.36

MLOGP:0.75
Silicos ITLogP: 1.06
Consensus LogP:1.00

Water solubility

ESOL
LogS: -2.15
Solubility(mg/ml): 1.690000
Solubility(mol/l): 0.007010
Class: Soluble

Ali
LogS: -1.87
Solubility(mg/ml): 3.290000
Solubility(mol/l): 0.013600
Class: Very soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.035300
Solubility(mol/l): 0.000146
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: -7.27

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

5899690

O=C(c1ccccc1)Nc1cccc2c1nccn2

Physiochemical Properties

Formula: C15H11N3O
Mol.Weight: 249.27
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 73.75
TPSA: 54.88

Lipophilicity

ILOGP: 2.30
XLOGP3: 2.72
WLOGP: 2.69

MLOGP:1.75
Silicos ITLogP: 2.55
Consensus LogP:2.40

Water solubility

ESOL
LogS: -3.52
Solubility(mg/ml): 0.074600
Solubility(mol/l): 0.000299
Class: Soluble

Ali
LogS: -3.53
Solubility(mg/ml): 0.074200
Solubility(mol/l): 0.000298
Class: Soluble

SilicosIT
LogS: -5.85
Solubility(mg/ml): 0.000351
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: Yes
CYP3A4: Yes
Log kp: -5.89

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: 1.88

43431858

O=C(N1CCCC1)Nc1cccc2c1cccn2

Physiochemical Properties

Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.29
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 75.56
TPSA: 45.23

Lipophilicity

ILOGP: 2.35
XLOGP3: 1.21
WLOGP: 2.29

MLOGP:2.00
Silicos ITLogP: 1.86
Consensus LogP:1.94

Water solubility

ESOL
LogS: -2.31
Solubility(mg/ml): 1.180000
Solubility(mol/l): 0.004880
Class: Soluble

Ali
LogS: -1.76
Solubility(mg/ml): 4.230000
Solubility(mol/l): 0.017500
Class: Very soluble

SilicosIT
LogS: -4.15
Solubility(mg/ml): 0.017000
Solubility(mol/l): 0.000070
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: -6.91

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: 1.95

3615690

Cc1ccc(cc1Cl)NC(=[NH2+])c1ccccc1

Physiochemical Properties

Formula: C14H14ClN2
Mol.Weight: 245.73
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 2
MR: 74.47
TPSA: 37.62

Lipophilicity

ILOGP: 2.57
XLOGP3: 4.44
WLOGP: 2.08

MLOGP:4.21
Silicos ITLogP: 3.85
Consensus LogP:3.43

Water solubility

ESOL
LogS: -4.49
Solubility(mg/ml): 0.008040
Solubility(mol/l): 0.000033
Class: Moderately soluble

Ali
LogS: -4.95
Solubility(mg/ml): 0.002770
Solubility(mol/l): 0.000011
Class: Moderately soluble

SilicosIT
LogS: -6.07
Solubility(mg/ml): 0.000210
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: No
Log kp: -4.65

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 2
Leadlikeness: 2
Synthetic Accessibility: 1.80

36290510

Cc1cn2c(s1)nc(c2N)c1cccnc1

Physiochemical Properties

Formula: C11H10N4S
Mol.Weight: 230.29
Heavy atoms: 16
Aromatic heavy atoms:14
Fraction Csp3: 0.09
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 65.67
TPSA: 84.45

Lipophilicity

ILOGP: 1.90
XLOGP3: 2.51
WLOGP: 2.36

MLOGP:0.56
Silicos ITLogP: 2.34
Consensus LogP:1.93

Water solubility

ESOL
LogS: -3.43
Solubility(mg/ml): 0.085400
Solubility(mol/l): 0.000371
Class: Soluble

Ali
LogS: -3.93
Solubility(mg/ml): 0.027100
Solubility(mol/l): 0.000118
Class: Soluble

SilicosIT
LogS: -3.54
Solubility(mg/ml): 0.067200
Solubility(mol/l): 0.000292
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
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: 2.79

67473331

Cc1n[nH]c(c1)C(=O)Nc1cnc2n1CCCC2

Physiochemical Properties

Formula: C12H15N5O
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.42
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 67.28
TPSA: 75.60

Lipophilicity

ILOGP: 1.31
XLOGP3: 0.93
WLOGP: 1.31

MLOGP:0.68
Silicos ITLogP: 1.41
Consensus LogP:1.13

Water solubility

ESOL
LogS: -2.16
Solubility(mg/ml): 1.700000
Solubility(mol/l): 0.006920
Class: Soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.930000
Solubility(mol/l): 0.007870
Class: Soluble

SilicosIT
LogS: -3.27
Solubility(mg/ml): 0.132000
Solubility(mol/l): 0.000540
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: -7.14

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: 2.68

78892473

Cc1nccc(c1)NC(=O)c1n[nH]c(c1)C(C)C

Physiochemical Properties

Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 70.14
TPSA: 70.67

Lipophilicity

ILOGP: 1.89
XLOGP3: 1.88
WLOGP: 2.30

MLOGP:0.91
Silicos ITLogP: 2.57
Consensus LogP:1.91

Water solubility

ESOL
LogS: -2.73
Solubility(mg/ml): 0.458000
Solubility(mol/l): 0.001870
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.252000
Solubility(mol/l): 0.001030
Class: Soluble

SilicosIT
LogS: -4.60
Solubility(mg/ml): 0.006180
Solubility(mol/l): 0.000025
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: -6.46

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: 2.23

45800790

O=c1ccccn1c1ncc[nH]1

Physiochemical Properties

Formula: C8H7N3O
Mol.Weight: 161.16
Heavy atoms: 12
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 44.18
TPSA: 50.68

Lipophilicity

ILOGP: 0.79
XLOGP3: 0.42
WLOGP: 0.56

MLOGP:0.28
Silicos ITLogP: 1.17
Consensus LogP:0.64

Water solubility

ESOL
LogS: -1.72
Solubility(mg/ml): 3.100000
Solubility(mol/l): 0.019200
Class: Very soluble

Ali
LogS: -1.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.088900
Class: Very soluble

SilicosIT
LogS: -2.45
Solubility(mg/ml): 0.572000
Solubility(mol/l): 0.003550
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.98

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: 1.85

75626376

CC(=O)Nc1n[nH]c(c1N)c1ccccc1

Physiochemical Properties

Formula: C11H12N4O
Mol.Weight: 216.24
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 62.74
TPSA: 83.80

Lipophilicity

ILOGP: 0.50
XLOGP3: 0.71
WLOGP: 1.43

MLOGP:0.76
Silicos ITLogP: 1.35
Consensus LogP:0.95

Water solubility

ESOL
LogS: -1.94
Solubility(mg/ml): 2.490000
Solubility(mol/l): 0.011500
Class: Very soluble

Ali
LogS: -2.05
Solubility(mg/ml): 1.940000
Solubility(mol/l): 0.008960
Class: Soluble

SilicosIT
LogS: -3.79
Solubility(mg/ml): 0.035200
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: -7.11

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: 2.31

8705471

c1cnc(nc1)Nc1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C11H9N5
Mol.Weight: 211.22
Heavy atoms: 16
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 61.23
TPSA: 66.49

Lipophilicity

ILOGP: 1.25
XLOGP3: 1.75
WLOGP: 2.10

MLOGP:1.18
Silicos ITLogP: 1.70
Consensus LogP:1.59

Water solubility

ESOL
LogS: -2.81
Solubility(mg/ml): 0.324000
Solubility(mol/l): 0.001540
Class: Soluble

Ali
LogS: -2.76
Solubility(mg/ml): 0.364000
Solubility(mol/l): 0.001720
Class: Soluble

SilicosIT
LogS: -4.74
Solubility(mg/ml): 0.003830
Solubility(mol/l): 0.000018
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: -6.35

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: 1.72

95072997

O=[S@](c1nc2c([nH]1)cccc2)[C@H]1C[NH2+]CC1

Physiochemical Properties

Formula: C11H14N3OS
Mol.Weight: 236.31
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 68.49
TPSA: 81.57

Lipophilicity

ILOGP: 1.22
XLOGP3: 0.61
WLOGP: 0.49

MLOGP:-3.00
Silicos ITLogP: 1.25
Consensus LogP:0.11

Water solubility

ESOL
LogS: -1.97
Solubility(mg/ml): 2.510000
Solubility(mol/l): 0.010600
Class: Very soluble

Ali
LogS: -1.90
Solubility(mg/ml): 2.990000
Solubility(mol/l): 0.012700
Class: Very soluble

SilicosIT
LogS: -3.87
Solubility(mg/ml): 0.032200
Solubility(mol/l): 0.000136
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: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09

4005321

c1ccc(nc1)Nc1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C12H10N4
Mol.Weight: 210.23
Heavy atoms: 16
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 63.43
TPSA: 53.60

Lipophilicity

ILOGP: 1.44
XLOGP3: 2.63
WLOGP: 2.70

MLOGP:1.89
Silicos ITLogP: 2.23
Consensus LogP:2.18

Water solubility

ESOL
LogS: -3.36
Solubility(mg/ml): 0.091300
Solubility(mol/l): 0.000434
Class: Soluble

Ali
LogS: -3.41
Solubility(mg/ml): 0.082600
Solubility(mol/l): 0.000393
Class: Soluble

SilicosIT
LogS: -5.11
Solubility(mg/ml): 0.001620
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
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: 1.94

95070986

CN(c1nc2c([nH]1)cccn2)C[C@@H]1CCC[NH2+]1

Physiochemical Properties

Formula: C12H18N5
Mol.Weight: 232.30
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 72.89
TPSA: 61.42

Lipophilicity

ILOGP: 2.02
XLOGP3: 1.33
WLOGP: -0.26

MLOGP:-2.65
Silicos ITLogP: 1.40
Consensus LogP:0.37

Water solubility

ESOL
LogS: -2.31
Solubility(mg/ml): 1.130000
Solubility(mol/l): 0.004880
Class: Soluble

Ali
LogS: -2.22
Solubility(mg/ml): 1.400000
Solubility(mol/l): 0.006010
Class: Soluble

SilicosIT
LogS: -3.60
Solubility(mg/ml): 0.057700
Solubility(mol/l): 0.000248
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: -6.77

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: 2.65

28769162

O[C@H]([C@H]([NH3+])C)COc1cccc2c1cccc2

Physiochemical Properties

Formula: C14H18NO2
Mol.Weight: 232.30
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 69.99
TPSA: 57.10

Lipophilicity

ILOGP: 2.33
XLOGP3: 2.10
WLOGP: 1.21

MLOGP:-1.84
Silicos ITLogP: 2.21
Consensus LogP:1.20

Water solubility

ESOL
LogS: -2.77
Solubility(mg/ml): 0.390000
Solubility(mol/l): 0.001680
Class: Soluble

Ali
LogS: -2.93
Solubility(mg/ml): 0.273000
Solubility(mol/l): 0.001180
Class: Soluble

SilicosIT
LogS: -3.78
Solubility(mg/ml): 0.038900
Solubility(mol/l): 0.000167
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: -6.23

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

83009976

[NH3+]C[C@@H](c1ccc2c(c1)c(C)n[nH]2)C(=O)[O-]

Physiochemical Properties

Formula: C11H13N3O2
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 59.43
TPSA: 96.45

Lipophilicity

ILOGP: 0.70
XLOGP3: -1.77
WLOGP: -1.05

MLOGP:-3.15
Silicos ITLogP: 1.49
Consensus LogP:-0.76

Water solubility

ESOL
LogS: -0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.498000
Class: Very soluble

Ali
LogS: 0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.820000
Class: Highly soluble

SilicosIT
LogS: -2.77
Solubility(mg/ml): 0.369000
Solubility(mol/l): 0.001680
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: 2.17

362938

O=C(c1ccccc1)Nc1cccc2c1nccc2

Physiochemical Properties

Formula: C16H12N2O
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 75.96
TPSA: 41.99

Lipophilicity

ILOGP: 2.56
XLOGP3: 3.57
WLOGP: 3.30

MLOGP:2.59
Silicos ITLogP: 3.10
Consensus LogP:3.02

Water solubility

ESOL
LogS: -4.05
Solubility(mg/ml): 0.021900
Solubility(mol/l): 0.000088
Class: Moderately soluble

Ali
LogS: -4.14
Solubility(mg/ml): 0.018100
Solubility(mol/l): 0.000073
Class: Moderately soluble

SilicosIT
LogS: -6.22
Solubility(mg/ml): 0.000149
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: -5.28

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: 1.71

80122942

Cc1n[nH]c(c1)NC(=O)c1cn2c(n1)nccc2

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: 2
MR: 64.31
TPSA: 87.97

Lipophilicity

ILOGP: 0.99
XLOGP3: 1.31
WLOGP: 0.82

MLOGP:0.34
Silicos ITLogP: 0.50
Consensus LogP:0.79

Water solubility

ESOL
LogS: -2.54
Solubility(mg/ml): 0.691000
Solubility(mol/l): 0.002850
Class: Soluble

Ali
LogS: -2.76
Solubility(mg/ml): 0.423000
Solubility(mol/l): 0.001750
Class: Soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.083400
Solubility(mol/l): 0.000344
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: -6.85

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

5898721

O=C([C@@]1(C)CC1(Cl)Cl)Nc1[n-]cnn1

Physiochemical Properties

Formula: C7H7Cl2N4O
Mol.Weight: 234.06
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.57
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 51.34
TPSA: 67.77

Lipophilicity

ILOGP: 0.64
XLOGP3: 0.61
WLOGP: 0.77

MLOGP:0.56
Silicos ITLogP: 1.82
Consensus LogP:0.88

Water solubility

ESOL
LogS: -1.74
Solubility(mg/ml): 4.240000
Solubility(mol/l): 0.018100
Class: Very soluble

Ali
LogS: -1.61
Solubility(mg/ml): 5.780000
Solubility(mol/l): 0.024700
Class: Very soluble

SilicosIT
LogS: -3.30
Solubility(mg/ml): 0.118000
Solubility(mol/l): 0.000505
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: -7.29

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: 2.72

49937240

O=c1nc(Nc2ncccn2)[nH]c2c1cccc2

Physiochemical Properties

Formula: C12H9N5O
Mol.Weight: 239.23
Heavy atoms: 18
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 67.50
TPSA: 83.56

Lipophilicity

ILOGP: 1.15
XLOGP3: 1.17
WLOGP: 1.46

MLOGP:1.35
Silicos ITLogP: 1.72
Consensus LogP:1.37

Water solubility

ESOL
LogS: -2.59
Solubility(mg/ml): 0.620000
Solubility(mol/l): 0.002590
Class: Soluble

Ali
LogS: -2.52
Solubility(mg/ml): 0.722000
Solubility(mol/l): 0.003020
Class: Soluble

SilicosIT
LogS: -5.07
Solubility(mg/ml): 0.002060
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: 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: 2.08

82752501

[NH3+]Cc1n[nH]c(n1)c1ccccc1C(F)(F)F

Physiochemical Properties

Formula: C10H10F3N4
Mol.Weight: 243.21
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 55.75
TPSA: 69.21

Lipophilicity

ILOGP: 1.04
XLOGP3: 1.43
WLOGP: 2.23

MLOGP:-1.87
Silicos ITLogP: 2.61
Consensus LogP:1.09

Water solubility

ESOL
LogS: -2.53
Solubility(mg/ml): 0.718000
Solubility(mol/l): 0.002950
Class: Soluble

Ali
LogS: -2.49
Solubility(mg/ml): 0.790000
Solubility(mol/l): 0.003250
Class: Soluble

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.011700
Solubility(mol/l): 0.000048
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: -6.77

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: 2.56

83103476

[NH3+]C[C@@H](c1cccc2c1NC(=O)CC2)C(=O)[O-]

Physiochemical Properties

Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 64.92
TPSA: 96.87

Lipophilicity

ILOGP: 1.08
XLOGP3: -2.66
WLOGP: -1.92

MLOGP:-3.19
Silicos ITLogP: 1.12
Consensus LogP:-1.12

Water solubility

ESOL
LogS: 0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.090000
Class: Highly soluble

Ali
LogS: 1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.64
Solubility(mg/ml): 0.533000
Solubility(mol/l): 0.002280
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: -9.62

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

1432703

O=C(c1ccco1)Nc1cccc2c1non2

Physiochemical Properties

Formula: C11H7N3O3
Mol.Weight: 229.19
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 58.28
TPSA: 81.16

Lipophilicity

ILOGP: 2.24
XLOGP3: 1.41
WLOGP: 1.88

MLOGP:0.74
Silicos ITLogP: 1.38
Consensus LogP:1.53

Water solubility

ESOL
LogS: -2.56
Solubility(mg/ml): 0.630000
Solubility(mol/l): 0.002750
Class: Soluble

Ali
LogS: -2.72
Solubility(mg/ml): 0.438000
Solubility(mol/l): 0.001910
Class: Soluble

SilicosIT
LogS: -4.28
Solubility(mg/ml): 0.012000
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: -6.70

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

32735926

O=C([C@H]1CCC=CC1)Nc1ncn[nH]1

Physiochemical Properties

Formula: C9H12N4O
Mol.Weight: 192.22
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.44
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 52.14
TPSA: 70.67

Lipophilicity

ILOGP: 0.67
XLOGP3: 0.98
WLOGP: 0.91

MLOGP:0.47
Silicos ITLogP: 0.79
Consensus LogP:0.77

Water solubility

ESOL
LogS: -1.72
Solubility(mg/ml): 3.700000
Solubility(mol/l): 0.019300
Class: Very soluble

Ali
LogS: -2.05
Solubility(mg/ml): 1.700000
Solubility(mol/l): 0.008870
Class: Soluble

SilicosIT
LogS: -1.83
Solubility(mg/ml): 2.810000
Solubility(mol/l): 0.014600
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: -6.78

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: 2.95

82980341

[NH3+]C[C@H](c1cn(c2c1cccc2)C)C(=O)[O-]

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: 1
MR: 61.57
TPSA: 72.70

Lipophilicity

ILOGP: 1.19
XLOGP3: -1.72
WLOGP: -0.75

MLOGP:-2.85
Silicos ITLogP: 0.98
Consensus LogP:-0.63

Water solubility

ESOL
LogS: -0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.470000
Class: Very soluble

Ali
LogS: 0.71
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.090000
Class: Highly soluble

SilicosIT
LogS: -2.32
Solubility(mg/ml): 1.040000
Solubility(mol/l): 0.004780
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: -8.85

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: 2.32

83299502

C[C@H](C(=O)c1ccc2c(n1)c(O)ccc2)N

Physiochemical Properties

Formula: C12H12N2O2
Mol.Weight: 216.24
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 61.47
TPSA: 76.21

Lipophilicity

ILOGP: 1.75
XLOGP3: 1.34
WLOGP: 1.47

MLOGP:0.25
Silicos ITLogP: 1.60
Consensus LogP:1.28

Water solubility

ESOL
LogS: -2.36
Solubility(mg/ml): 0.954000
Solubility(mol/l): 0.004410
Class: Soluble

Ali
LogS: -2.54
Solubility(mg/ml): 0.621000
Solubility(mol/l): 0.002870
Class: Soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.150000
Solubility(mol/l): 0.000695
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: -6.67

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: 2.18

5968038

O=C(Nc1[n-]ncn1)COc1ccc(cc1C)C

Physiochemical Properties

Formula: C12H13N4O2
Mol.Weight: 245.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 65.61
TPSA: 77.00

Lipophilicity

ILOGP: 0.24
XLOGP3: 1.92
WLOGP: 0.88

MLOGP:1.04
Silicos ITLogP: 1.92
Consensus LogP:1.20

Water solubility

ESOL
LogS: -2.69
Solubility(mg/ml): 0.498000
Solubility(mol/l): 0.002030
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.169000
Solubility(mol/l): 0.000691
Class: Soluble

SilicosIT
LogS: -4.31
Solubility(mg/ml): 0.012100
Solubility(mol/l): 0.000049
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: -6.43

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: 2.21

5265988

C=CCNC(=O)Nc1cn(c2c1cccc2)CC

Physiochemical Properties

Formula: C14H17N3O
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.21
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 74.65
TPSA: 46.06

Lipophilicity

ILOGP: 2.33
XLOGP3: 1.95
WLOGP: 2.78

MLOGP:1.96
Silicos ITLogP: 1.79
Consensus LogP:2.16

Water solubility

ESOL
LogS: -2.55
Solubility(mg/ml): 0.684000
Solubility(mol/l): 0.002810
Class: Soluble

Ali
LogS: -2.54
Solubility(mg/ml): 0.699000
Solubility(mol/l): 0.002870
Class: Soluble

SilicosIT
LogS: -4.16
Solubility(mg/ml): 0.016900
Solubility(mol/l): 0.000069
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: -6.40

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: 2.54

75912222

O=C(c1nnc2n1CC[NH2+]C2)Nc1ccccc1

Physiochemical Properties

Formula: C12H14N5O
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 70.84
TPSA: 76.42

Lipophilicity

ILOGP: 1.60
XLOGP3: -0.29
WLOGP: -1.12

MLOGP:-3.05
Silicos ITLogP: 0.45
Consensus LogP:-0.48

Water solubility

ESOL
LogS: -1.43
Solubility(mg/ml): 9.160000
Solubility(mol/l): 0.037500
Class: Very soluble

Ali
LogS: -0.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.140000
Class: Very soluble

SilicosIT
LogS: -3.44
Solubility(mg/ml): 0.088100
Solubility(mol/l): 0.000361
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: -8.00

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: 2.58

2489940

CCSc1nnc2c(n1)[nH]c1c2cccc1

Physiochemical Properties

Formula: C11H10N4S
Mol.Weight: 230.29
Heavy atoms: 16
Aromatic heavy atoms:13
Fraction Csp3: 0.18
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 65.72
TPSA: 79.76

Lipophilicity

ILOGP: 2.25
XLOGP3: 2.29
WLOGP: 2.62

MLOGP:1.64
Silicos ITLogP: 2.85
Consensus LogP:2.33

Water solubility

ESOL
LogS: -3.18
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000661
Class: Soluble

Ali
LogS: -3.60
Solubility(mg/ml): 0.057500
Solubility(mol/l): 0.000250
Class: Soluble

SilicosIT
LogS: -4.75
Solubility(mg/ml): 0.004080
Solubility(mol/l): 0.000018
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -6.08

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

40703559

Cc1ccc(cc1Cl)Nc1ncnc(c1N)N

Physiochemical Properties

Formula: C11H12ClN5
Mol.Weight: 249.70
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.09
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 70.36
TPSA: 89.85

Lipophilicity

ILOGP: 1.66
XLOGP3: 2.04
WLOGP: 2.36

MLOGP:1.08
Silicos ITLogP: 1.30
Consensus LogP:1.69

Water solubility

ESOL
LogS: -3.06
Solubility(mg/ml): 0.216000
Solubility(mol/l): 0.000864
Class: Soluble

Ali
LogS: -3.55
Solubility(mg/ml): 0.069600
Solubility(mol/l): 0.000279
Class: Soluble

SilicosIT
LogS: -4.51
Solubility(mg/ml): 0.007680
Solubility(mol/l): 0.000031
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: -6.37

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: 2.32

83379735

COc1ccc(cc1)CNc1cccc(n1)Cl

Physiochemical Properties

Formula: C13H13ClN2O
Mol.Weight: 248.71
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 69.53
TPSA: 34.15

Lipophilicity

ILOGP: 2.82
XLOGP3: 3.60
WLOGP: 3.01

MLOGP:2.35
Silicos ITLogP: 3.17
Consensus LogP:2.99

Water solubility

ESOL
LogS: -3.91
Solubility(mg/ml): 0.030700
Solubility(mol/l): 0.000123
Class: Soluble

Ali
LogS: -4.00
Solubility(mg/ml): 0.024600
Solubility(mol/l): 0.000099
Class: Moderately soluble

SilicosIT
LogS: -5.75
Solubility(mg/ml): 0.000444
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: Yes
Log kp: -5.26

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 2
Synthetic Accessibility: 1.90

51489495

CC(C[NH2+]Cc1cccnc1n1cncn1)C

Physiochemical Properties

Formula: C12H18N5
Mol.Weight: 232.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.42
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 67.41
TPSA: 60.21

Lipophilicity

ILOGP: 2.61
XLOGP3: 1.63
WLOGP: 0.23

MLOGP:-2.42
Silicos ITLogP: 1.31
Consensus LogP:0.67

Water solubility

ESOL
LogS: -2.46
Solubility(mg/ml): 0.813000
Solubility(mol/l): 0.003500
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.723000
Solubility(mol/l): 0.003110
Class: Soluble

SilicosIT
LogS: -3.87
Solubility(mg/ml): 0.031000
Solubility(mol/l): 0.000134
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: 2.48

77657982

O=C(c1ccc(=O)n(c1)C)Nc1ncccc1O

Physiochemical Properties

Formula: C12H11N3O3
Mol.Weight: 245.23
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 66.00
TPSA: 84.22

Lipophilicity

ILOGP: 1.58
XLOGP3: -0.15
WLOGP: 0.55

MLOGP:0.38
Silicos ITLogP: 0.61
Consensus LogP:0.59

Water solubility

ESOL
LogS: -1.56
Solubility(mg/ml): 6.730000
Solubility(mol/l): 0.027500
Class: Very soluble

Ali
LogS: -1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.068500
Class: Very soluble

SilicosIT
LogS: -3.07
Solubility(mg/ml): 0.209000
Solubility(mol/l): 0.000851
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: 2.13

83009862

[O-]C(=O)[C@H](c1n[nH]c2c1cc(C)cc2)C[NH3+]

Physiochemical Properties

Formula: C11H13N3O2
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 59.43
TPSA: 96.45

Lipophilicity

ILOGP: 0.66
XLOGP3: -1.77
WLOGP: -1.05

MLOGP:-3.15
Silicos ITLogP: 1.49
Consensus LogP:-0.76

Water solubility

ESOL
LogS: -0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.498000
Class: Very soluble

Ali
LogS: 0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.820000
Class: Highly soluble

SilicosIT
LogS: -2.77
Solubility(mg/ml): 0.369000
Solubility(mol/l): 0.001680
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: 2.46

181978

COc1ccc(cc1)c1cn2c(n1)scc2

Physiochemical Properties

Formula: C12H10N2OS
Mol.Weight: 230.29
Heavy atoms: 16
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 0
MR: 65.00
TPSA: 54.77

Lipophilicity

ILOGP: 2.58
XLOGP3: 3.50
WLOGP: 3.07

MLOGP:1.70
Silicos ITLogP: 3.13
Consensus LogP:2.80

Water solubility

ESOL
LogS: -3.99
Solubility(mg/ml): 0.023700
Solubility(mol/l): 0.000103
Class: Soluble

Ali
LogS: -4.33
Solubility(mg/ml): 0.010700
Solubility(mol/l): 0.000046
Class: Moderately soluble

SilicosIT
LogS: -4.01
Solubility(mg/ml): 0.022700
Solubility(mol/l): 0.000098
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: -5.22

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

572766

N#Cc1[nH]c(nc1C#N)NC(=O)c1cccs1

Physiochemical Properties

Formula: C10H5N5OS
Mol.Weight: 243.24
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 60.11
TPSA: 133.60

Lipophilicity

ILOGP: 0.09
XLOGP3: 1.35
WLOGP: 1.28

MLOGP:-0.86
Silicos ITLogP: 2.26
Consensus LogP:0.82

Water solubility

ESOL
LogS: -2.44
Solubility(mg/ml): 0.892000
Solubility(mol/l): 0.003670
Class: Soluble

Ali
LogS: -3.76
Solubility(mg/ml): 0.042500
Solubility(mol/l): 0.000175
Class: Soluble

SilicosIT
LogS: -3.20
Solubility(mg/ml): 0.153000
Solubility(mol/l): 0.000630
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: -6.83

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: 2.22

77358901

Clc1ccc(c(c1)Cl)c1noc(n1)N

Physiochemical Properties

Formula: C8H5Cl2N3O
Mol.Weight: 230.05
Heavy atoms: 14
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 54.16
TPSA: 64.94

Lipophilicity

ILOGP: 2.07
XLOGP3: 2.71
WLOGP: 2.63

MLOGP:1.92
Silicos ITLogP: 2.45
Consensus LogP:2.36

Water solubility

ESOL
LogS: -3.49
Solubility(mg/ml): 0.074600
Solubility(mol/l): 0.000324
Class: Soluble

Ali
LogS: -3.73
Solubility(mg/ml): 0.043100
Solubility(mol/l): 0.000187
Class: Soluble

SilicosIT
LogS: -4.26
Solubility(mg/ml): 0.012500
Solubility(mol/l): 0.000055
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: -5.78

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: 2.50

83380979

Cc1ccc2c([nH+]1)cccc2NCc1cccnc1

Physiochemical Properties

Formula: C16H16N3
Mol.Weight: 250.32
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.12
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 79.19
TPSA: 39.06

Lipophilicity

ILOGP: 2.47
XLOGP3: 3.00
WLOGP: 2.63

MLOGP:1.99
Silicos ITLogP: 3.52
Consensus LogP:2.72

Water solubility

ESOL
LogS: -3.71
Solubility(mg/ml): 0.049100
Solubility(mol/l): 0.000196
Class: Soluble

Ali
LogS: -3.48
Solubility(mg/ml): 0.082000
Solubility(mol/l): 0.000328
Class: Soluble

SilicosIT
LogS: -6.69
Solubility(mg/ml): 0.000051
Solubility(mol/l): 0.000000
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: -5.70

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: 1.96

83380971

Nc1ccc(cc1)CNc1ccc2c(c1)cccn2

Physiochemical Properties

Formula: C16H15N3
Mol.Weight: 249.31
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.06
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 79.94
TPSA: 50.94

Lipophilicity

ILOGP: 2.16
XLOGP3: 2.76
WLOGP: 3.09

MLOGP:2.25
Silicos ITLogP: 2.84
Consensus LogP:2.62

Water solubility

ESOL
LogS: -3.55
Solubility(mg/ml): 0.070300
Solubility(mol/l): 0.000282
Class: Soluble

Ali
LogS: -3.48
Solubility(mg/ml): 0.081600
Solubility(mol/l): 0.000327
Class: Soluble

SilicosIT
LogS: -6.32
Solubility(mg/ml): 0.000119
Solubility(mol/l): 0.000000
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: -5.86

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: 1.55

4257030

C=CCSc1[nH]c2c(n1)c1c([nH]2)cccc1

Physiochemical Properties

Formula: C12H11N3S
Mol.Weight: 229.30
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 68.81
TPSA: 69.77

Lipophilicity

ILOGP: 1.34
XLOGP3: 3.44
WLOGP: 3.32

MLOGP:1.93
Silicos ITLogP: 3.79
Consensus LogP:2.76

Water solubility

ESOL
LogS: -3.79
Solubility(mg/ml): 0.037500
Solubility(mol/l): 0.000164
Class: Soluble

Ali
LogS: -4.59
Solubility(mg/ml): 0.005950
Solubility(mol/l): 0.000026
Class: Moderately soluble

SilicosIT
LogS: -4.77
Solubility(mg/ml): 0.003930
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -5.26

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

18266495

Cc1cc(C)nc(n1)Nc1ncn[nH]1

Physiochemical Properties

Formula: C8H10N6
Mol.Weight: 190.21
Heavy atoms: 14
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 51.45
TPSA: 79.38

Lipophilicity

ILOGP: 0.69
XLOGP3: 1.28
WLOGP: 0.96

MLOGP:0.34
Silicos ITLogP: 1.15
Consensus LogP:0.88

Water solubility

ESOL
LogS: -2.28
Solubility(mg/ml): 1.010000
Solubility(mol/l): 0.005310
Class: Soluble

Ali
LogS: -2.55
Solubility(mg/ml): 0.540000
Solubility(mol/l): 0.002840
Class: Soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.065300
Solubility(mol/l): 0.000344
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: -6.55

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.12

34939080

Clc1ccc2c(c1)nc([nH]2)c1sccc1N

Physiochemical Properties

Formula: C11H8ClN3S
Mol.Weight: 249.72
Heavy atoms: 16
Aromatic heavy atoms:14
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 2
MR: 68.82
TPSA: 82.94

Lipophilicity

ILOGP: 1.25
XLOGP3: 2.81
WLOGP: 3.54

MLOGP:2.23
Silicos ITLogP: 4.11
Consensus LogP:2.79

Water solubility

ESOL
LogS: -3.74
Solubility(mg/ml): 0.045400
Solubility(mol/l): 0.000182
Class: Soluble

Ali
LogS: -4.21
Solubility(mg/ml): 0.015400
Solubility(mol/l): 0.000062
Class: Moderately soluble

SilicosIT
LogS: -4.96
Solubility(mg/ml): 0.002740
Solubility(mol/l): 0.000011
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: -5.83

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

29375689

C[C@H]1C[C@@H]1C(=O)N1CCn2c1nc1c2cccc1

Physiochemical Properties

Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.43
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 0
MR: 73.34
TPSA: 38.13

Lipophilicity

ILOGP: 2.42
XLOGP3: 1.73
WLOGP: 1.66

MLOGP:2.31
Silicos ITLogP: 1.46
Consensus LogP:1.92

Water solubility

ESOL
LogS: -2.66
Solubility(mg/ml): 0.523000
Solubility(mol/l): 0.002170
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.720000
Solubility(mol/l): 0.007130
Class: Soluble

SilicosIT
LogS: -2.68
Solubility(mg/ml): 0.500000
Solubility(mol/l): 0.002070
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: -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: 3.01

75421238

C#CCCC(=O)Nc1cccc2c1cccc2

Physiochemical Properties

Formula: C15H13NO
Mol.Weight: 223.27
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.13
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 70.84
TPSA: 29.10

Lipophilicity

ILOGP: 2.54
XLOGP3: 2.33
WLOGP: 3.08

MLOGP:3.22
Silicos ITLogP: 3.44
Consensus LogP:2.92

Water solubility

ESOL
LogS: -2.86
Solubility(mg/ml): 0.306000
Solubility(mol/l): 0.001370
Class: Soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.587000
Solubility(mol/l): 0.002630
Class: Soluble

SilicosIT
LogS: -4.97
Solubility(mg/ml): 0.002380
Solubility(mol/l): 0.000011
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: -6.01

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

35904988

CCOC(=O)c1cnc2c(c1[O-])ccc(c2)C#N

Physiochemical Properties

Formula: C13H9N2O3
Mol.Weight: 241.22
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 0
MR: 62.68
TPSA: 86.04

Lipophilicity

ILOGP: 1.61
XLOGP3: 2.32
WLOGP: 2.43

MLOGP:0.69
Silicos ITLogP: 2.18
Consensus LogP:1.84

Water solubility

ESOL
LogS: -3.01
Solubility(mg/ml): 0.236000
Solubility(mol/l): 0.000977
Class: Soluble

Ali
LogS: -3.77
Solubility(mg/ml): 0.041400
Solubility(mol/l): 0.000172
Class: Soluble

SilicosIT
LogS: -3.70
Solubility(mg/ml): 0.048100
Solubility(mol/l): 0.000200
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: -6.12

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

82698093

[NH3+]Cc1ccccc1C(=O)Nc1ccccc1F

Physiochemical Properties

Formula: C14H14FN2O
Mol.Weight: 245.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 69.55
TPSA: 56.74

Lipophilicity

ILOGP: 2.31
XLOGP3: 1.72
WLOGP: 1.90

MLOGP:-0.89
Silicos ITLogP: 2.64
Consensus LogP:1.53

Water solubility

ESOL
LogS: -2.67
Solubility(mg/ml): 0.520000
Solubility(mol/l): 0.002120
Class: Soluble

Ali
LogS: -2.53
Solubility(mg/ml): 0.728000
Solubility(mol/l): 0.002970
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: -6.57

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: 1.77

64029041

O=C(c1cn2c(n1)C=CC[C@H]2C)Nc1[n-]ncn1

Physiochemical Properties

Formula: C11H11N6O
Mol.Weight: 243.24
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 64.20
TPSA: 85.59

Lipophilicity

ILOGP: 0.38
XLOGP3: 0.77
WLOGP: 0.56

MLOGP:0.33
Silicos ITLogP: 0.06
Consensus LogP:0.42

Water solubility

ESOL
LogS: -2.05
Solubility(mg/ml): 2.190000
Solubility(mol/l): 0.008990
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.730000
Solubility(mol/l): 0.007120
Class: Soluble

SilicosIT
LogS: -2.20
Solubility(mg/ml): 1.550000
Solubility(mol/l): 0.006350
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: -7.24

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: 3.52

75913209

O=C(c1cn2c(n1)C=CC[C@H]2C)Nc1[n-]ncn1

Physiochemical Properties

Formula: C11H11N6O
Mol.Weight: 243.24
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 64.20
TPSA: 85.59

Lipophilicity

ILOGP: 0.38
XLOGP3: 0.77
WLOGP: 0.56

MLOGP:0.33
Silicos ITLogP: 0.06
Consensus LogP:0.42

Water solubility

ESOL
LogS: -2.05
Solubility(mg/ml): 2.190000
Solubility(mol/l): 0.008990
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.730000
Solubility(mol/l): 0.007120
Class: Soluble

SilicosIT
LogS: -2.20
Solubility(mg/ml): 1.550000
Solubility(mol/l): 0.006350
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: -7.24

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: 3.52

95969396

Cc1n[nH]c(c1)C(=O)N[C@H]1CCCc2c1[nH]nc2

Physiochemical Properties

Formula: C12H15N5O
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.42
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 65.65
TPSA: 86.46

Lipophilicity

ILOGP: 0.11
XLOGP3: 0.83
WLOGP: 0.92

MLOGP:0.41
Silicos ITLogP: 2.04
Consensus LogP:0.86

Water solubility

ESOL
LogS: -2.10
Solubility(mg/ml): 1.960000
Solubility(mol/l): 0.008000
Class: Soluble

Ali
LogS: -2.23
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.005910
Class: Soluble

SilicosIT
LogS: -3.86
Solubility(mg/ml): 0.033600
Solubility(mol/l): 0.000137
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: -7.21

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: 2.88

37623242

NC(=O)C[C@@H](C(=O)N1CCCc2c1cccc2)[NH3+]

Physiochemical Properties

Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 72.74
TPSA: 91.04

Lipophilicity

ILOGP: 1.00
XLOGP3: -0.36
WLOGP: -0.93

MLOGP:-3.32
Silicos ITLogP: 0.52
Consensus LogP:-0.62

Water solubility

ESOL
LogS: -1.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.073200
Class: Very soluble

Ali
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.081400
Class: Very soluble

SilicosIT
LogS: -2.20
Solubility(mg/ml): 1.560000
Solubility(mol/l): 0.006280
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: -8.07

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: 2.56

15669933

Fc1ccc(cc1)OCc1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C14H11FN2O
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 67.03
TPSA: 37.91

Lipophilicity

ILOGP: 2.03
XLOGP3: 3.09
WLOGP: 3.55

MLOGP:2.59
Silicos ITLogP: 3.83
Consensus LogP:3.02

Water solubility

ESOL
LogS: -3.71
Solubility(mg/ml): 0.047500
Solubility(mol/l): 0.000196
Class: Soluble

Ali
LogS: -3.55
Solubility(mg/ml): 0.067700
Solubility(mol/l): 0.000279
Class: Soluble

SilicosIT
LogS: -5.86
Solubility(mg/ml): 0.000335
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: -5.58

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: 2.03

35673203

Nc1cccc(c1)Nc1ccnc(c1)C(=O)N

Physiochemical Properties

Formula: C12H12N4O
Mol.Weight: 228.25
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 66.28
TPSA: 94.03

Lipophilicity

ILOGP: 1.40
XLOGP3: 0.92
WLOGP: 1.51

MLOGP:0.32
Silicos ITLogP: 0.60
Consensus LogP:0.95

Water solubility

ESOL
LogS: -2.16
Solubility(mg/ml): 1.580000
Solubility(mol/l): 0.006930
Class: Soluble

Ali
LogS: -2.48
Solubility(mg/ml): 0.755000
Solubility(mol/l): 0.003310
Class: Soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.033600
Solubility(mol/l): 0.000147
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: 1
Leadlikeness: 1
Synthetic Accessibility: 2.16

58372506

CCN(C(=O)CNc1ccc(cc1C)C)CC

Physiochemical Properties

Formula: C14H22N2O
Mol.Weight: 234.34
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 1
MR: 72.81
TPSA: 32.34

Lipophilicity

ILOGP: 2.87
XLOGP3: 2.90
WLOGP: 2.39

MLOGP:2.38
Silicos ITLogP: 2.64
Consensus LogP:2.63

Water solubility

ESOL
LogS: -2.99
Solubility(mg/ml): 0.243000
Solubility(mol/l): 0.001030
Class: Soluble

Ali
LogS: -3.24
Solubility(mg/ml): 0.135000
Solubility(mol/l): 0.000576
Class: Soluble

SilicosIT
LogS: -4.50
Solubility(mg/ml): 0.007330
Solubility(mol/l): 0.000031
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: -5.67

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

50703059

Nc1nc(Cl)cc(c1)C(=O)N[C@@H](C(=O)N)C

Physiochemical Properties

Formula: C9H11ClN4O2
Mol.Weight: 242.66
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 59.17
TPSA: 111.10

Lipophilicity

ILOGP: 1.04
XLOGP3: 0.09
WLOGP: -0.07

MLOGP:-0.36
Silicos ITLogP: 0.08
Consensus LogP:0.16

Water solubility

ESOL
LogS: -1.41
Solubility(mg/ml): 9.340000
Solubility(mol/l): 0.038500
Class: Very soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.550000
Solubility(mol/l): 0.010500
Class: Very soluble

SilicosIT
LogS: -2.31
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.004840
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: 1
Leadlikeness: 1
Synthetic Accessibility: 2.47

62616442

C[C@H]1[NH2+]CCN(CC1)C(=O)Nc1ccccc1

Physiochemical Properties

Formula: C13H20N3O
Mol.Weight: 234.32
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 77.56
TPSA: 48.95

Lipophilicity

ILOGP: 2.35
XLOGP3: 1.24
WLOGP: -0.08

MLOGP:-2.00
Silicos ITLogP: 0.99
Consensus LogP:0.50

Water solubility

ESOL
LogS: -2.14
Solubility(mg/ml): 1.710000
Solubility(mol/l): 0.007290
Class: Soluble

Ali
LogS: -1.87
Solubility(mg/ml): 3.190000
Solubility(mol/l): 0.013600
Class: Very soluble

SilicosIT
LogS: -3.34
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000459
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: -6.85

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: 2.71

82548342

CCc1ccccc1NC(=O)[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: 1.65
XLOGP3: -2.34
WLOGP: -1.25

MLOGP:-2.80
Silicos ITLogP: 0.91
Consensus LogP:-0.77

Water solubility

ESOL
LogS: 0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.010000
Class: Highly soluble

Ali
LogS: 0.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.960000
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: -9.40

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: 2.25

48889436

O=C(c1n[nH]nc1)Nc1cccc2c1cccn2

Physiochemical Properties

Formula: C12H9N5O
Mol.Weight: 239.23
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 65.90
TPSA: 83.56

Lipophilicity

ILOGP: 0.51
XLOGP3: 0.38
WLOGP: 1.41

MLOGP:0.71
Silicos ITLogP: 1.55
Consensus LogP:0.91

Water solubility

ESOL
LogS: -1.98
Solubility(mg/ml): 2.500000
Solubility(mol/l): 0.010400
Class: Very soluble

Ali
LogS: -1.70
Solubility(mg/ml): 4.770000
Solubility(mol/l): 0.019900
Class: Very soluble

SilicosIT
LogS: -4.69
Solubility(mg/ml): 0.004880
Solubility(mol/l): 0.000020
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: -7.49

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: 2.03

58049605

O=C(C(C)C)Nc1ccccc1Cn1cncc1

Physiochemical Properties

Formula: C14H17N3O
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 71.90
TPSA: 46.92

Lipophilicity

ILOGP: 2.16
XLOGP3: 1.83
WLOGP: 2.34

MLOGP:1.33
Silicos ITLogP: 1.94
Consensus LogP:1.92

Water solubility

ESOL
LogS: -2.62
Solubility(mg/ml): 0.579000
Solubility(mol/l): 0.002380
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.893000
Solubility(mol/l): 0.003670
Class: Soluble

SilicosIT
LogS: -4.16
Solubility(mg/ml): 0.016800
Solubility(mol/l): 0.000069
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: -6.48

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: 1.91

83304160

[NH3+]C[C@H](c1cn(c2c1ncnc2)C)C(=O)[O-]

Physiochemical Properties

Formula: C10H12N4O2
Mol.Weight: 220.23
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.30
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 57.16
TPSA: 98.48

Lipophilicity

ILOGP: 1.30
XLOGP3: -3.35
WLOGP: -1.96

MLOGP:-4.39
Silicos ITLogP: -0.08
Consensus LogP:-1.70

Water solubility

ESOL
LogS: 0.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.860000
Class: Highly soluble

Ali
LogS: 1.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.58
Solubility(mg/ml): 5.850000
Solubility(mol/l): 0.026500
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: -10.02

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: 2.50

83322613

CCc1nc[nH]c(=O)c1[C@H](CC(=O)[O-])C[NH3+]

Physiochemical Properties

Formula: C10H15N3O3
Mol.Weight: 225.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 57.81
TPSA: 113.52

Lipophilicity

ILOGP: 0.98
XLOGP3: -3.57
WLOGP: -2.20

MLOGP:-4.03
Silicos ITLogP: 1.21
Consensus LogP:-1.52

Water solubility

ESOL
LogS: 1.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.23
Solubility(mg/ml): 1.320000
Solubility(mol/l): 0.005860
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: -10.21

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: 2.86

203665

Cc1ccccc1NC1=NC(=[NH+]C(N1)(C)C)N

Physiochemical Properties

Formula: C12H18N5
Mol.Weight: 232.30
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 4
MR: 82.27
TPSA: 76.41

Lipophilicity

ILOGP: 1.88
XLOGP3: 0.95
WLOGP: -1.84

MLOGP:1.31
Silicos ITLogP: 2.03
Consensus LogP:0.87

Water solubility

ESOL
LogS: -2.01
Solubility(mg/ml): 2.280000
Solubility(mol/l): 0.009820
Class: Soluble

Ali
LogS: -2.14
Solubility(mg/ml): 1.680000
Solubility(mol/l): 0.007220
Class: Soluble

SilicosIT
LogS: -4.20
Solubility(mg/ml): 0.014800
Solubility(mol/l): 0.000064
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: -7.04

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: 3.35

83628349

Clc1ccc(c2c1[C@@H](NCC2)c1[nH]cc[nH+]1)C

Physiochemical Properties

Formula: C13H15ClN3
Mol.Weight: 248.73
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 3
MR: 73.29
TPSA: 41.96

Lipophilicity

ILOGP: 1.94
XLOGP3: 2.19
WLOGP: 1.32

MLOGP:1.86
Silicos ITLogP: 3.65
Consensus LogP:2.19

Water solubility

ESOL
LogS: -3.17
Solubility(mg/ml): 0.166000
Solubility(mol/l): 0.000669
Class: Soluble

Ali
LogS: -2.70
Solubility(mg/ml): 0.491000
Solubility(mol/l): 0.001970
Class: Soluble

SilicosIT
LogS: -5.41
Solubility(mg/ml): 0.000963
Solubility(mol/l): 0.000004
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: -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: 2.63

61847634

CNc1onc(n1)c1ccc(cc1Cl)F

Physiochemical Properties

Formula: C9H7ClFN3O
Mol.Weight: 227.62
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.11
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 54.01
TPSA: 50.95

Lipophilicity

ILOGP: 2.41
XLOGP3: 2.85
WLOGP: 2.80

MLOGP:2.07
Silicos ITLogP: 2.61
Consensus LogP:2.55

Water solubility

ESOL
LogS: -3.46
Solubility(mg/ml): 0.079400
Solubility(mol/l): 0.000349
Class: Soluble

Ali
LogS: -3.58
Solubility(mg/ml): 0.060100
Solubility(mol/l): 0.000264
Class: Soluble

SilicosIT
LogS: -4.72
Solubility(mg/ml): 0.004290
Solubility(mol/l): 0.000019
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: -5.66

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

83378831

Nc1ccc(cc1)CNc1cccc2c1cccc2

Physiochemical Properties

Formula: C17H16N2
Mol.Weight: 248.32
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.06
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 2
MR: 82.15
TPSA: 38.05

Lipophilicity

ILOGP: 2.31
XLOGP3: 3.69
WLOGP: 3.70

MLOGP:3.50
Silicos ITLogP: 3.40
Consensus LogP:3.32

Water solubility

ESOL
LogS: -4.13
Solubility(mg/ml): 0.018400
Solubility(mol/l): 0.000074
Class: Moderately soluble

Ali
LogS: -4.18
Solubility(mg/ml): 0.016400
Solubility(mol/l): 0.000066
Class: Moderately soluble

SilicosIT
LogS: -6.69
Solubility(mg/ml): 0.000050
Solubility(mol/l): 0.000000
Class: Poorly soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log kp: -5.19

Druglikeness

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

Medicinal Chemistry

PAINS: 1
Brenk: 1
Leadlikeness: 2
Synthetic Accessibility: 1.33

38003642

OCc1cccc(c1)NC(=O)c1c[nH]c(=O)cn1

Physiochemical Properties

Formula: C12H11N3O3
Mol.Weight: 245.23
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 3
MR: 65.20
TPSA: 95.08

Lipophilicity

ILOGP: 0.97
XLOGP3: -0.55
WLOGP: 0.17

MLOGP:-0.29
Silicos ITLogP: 1.52
Consensus LogP:0.36

Water solubility

ESOL
LogS: -1.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.057100
Class: Very soluble

Ali
LogS: -0.98
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.105000
Class: Very soluble

SilicosIT
LogS: -3.91
Solubility(mg/ml): 0.030000
Solubility(mol/l): 0.000122
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: -8.19

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: 2.10

40881636

OCc1cccnc1Oc1ccc(cc1C)Cl

Physiochemical Properties

Formula: C13H12ClNO2
Mol.Weight: 249.69
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 66.86
TPSA: 42.35

Lipophilicity

ILOGP: 2.65
XLOGP3: 2.82
WLOGP: 3.18

MLOGP:2.35
Silicos ITLogP: 3.47
Consensus LogP:2.89

Water solubility

ESOL
LogS: -3.49
Solubility(mg/ml): 0.081000
Solubility(mol/l): 0.000324
Class: Soluble

Ali
LogS: -3.37
Solubility(mg/ml): 0.107000
Solubility(mol/l): 0.000430
Class: Soluble

SilicosIT
LogS: -5.12
Solubility(mg/ml): 0.001890
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: Yes
CYP3A4: No
Log kp: -5.82

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

83339080

[NH3+]C[C@@H](c1csc(n1)C(F)(F)F)C(=O)[O-]

Physiochemical Properties

Formula: C7H7F3N2O2S
Mol.Weight: 240.20
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 45.49
TPSA: 108.90

Lipophilicity

ILOGP: 1.04
XLOGP3: -1.81
WLOGP: 0.39

MLOGP:-3.67
Silicos ITLogP: 2.19
Consensus LogP:-0.37

Water solubility

ESOL
LogS: -0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.674000
Class: Very soluble

Ali
LogS: 0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.100000
Class: Highly soluble

SilicosIT
LogS: -1.66
Solubility(mg/ml): 5.300000
Solubility(mol/l): 0.022100
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: -9.05

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: 2.92

5686950

CN(c1ccc(cc1)NC(=O)c1n[nH]cn1)C

Physiochemical Properties

Formula: C11H13N5O
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 64.80
TPSA: 73.91

Lipophilicity

ILOGP: 1.01
XLOGP3: 1.28
WLOGP: 0.93

MLOGP:0.22
Silicos ITLogP: 0.66
Consensus LogP:0.82

Water solubility

ESOL
LogS: -2.29
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.005070
Class: Soluble

Ali
LogS: -2.43
Solubility(mg/ml): 0.856000
Solubility(mol/l): 0.003700
Class: Soluble

SilicosIT
LogS: -3.50
Solubility(mg/ml): 0.073300
Solubility(mol/l): 0.000317
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: -6.80

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: 1.96

21804634

CCC(=O)n1nc(nc1N)c1ccccc1C

Physiochemical Properties

Formula: C12H14N4O
Mol.Weight: 230.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 66.13
TPSA: 73.80

Lipophilicity

ILOGP: 2.28
XLOGP3: 2.59
WLOGP: 1.89

MLOGP:1.86
Silicos ITLogP: 1.39
Consensus LogP:2.00

Water solubility

ESOL
LogS: -3.18
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000660
Class: Soluble

Ali
LogS: -3.79
Solubility(mg/ml): 0.037500
Solubility(mol/l): 0.000163
Class: Soluble

SilicosIT
LogS: -3.33
Solubility(mg/ml): 0.107000
Solubility(mol/l): 0.000467
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.87

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: 2.39

76162181

CCOC(=O)[C@H](Cc1nnc2n1ccs2)N

Physiochemical Properties

Formula: C9H12N4O2S
Mol.Weight: 240.28
Heavy atoms: 16
Aromatic heavy atoms:8
Fraction Csp3: 0.44
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 59.05
TPSA: 110.75

Lipophilicity

ILOGP: 1.61
XLOGP3: 0.95
WLOGP: 0.22

MLOGP:0.25
Silicos ITLogP: 0.93
Consensus LogP:0.79

Water solubility

ESOL
LogS: -1.97
Solubility(mg/ml): 2.590000
Solubility(mol/l): 0.010800
Class: Very soluble

Ali
LogS: -2.86
Solubility(mg/ml): 0.330000
Solubility(mol/l): 0.001370
Class: Soluble

SilicosIT
LogS: -1.56
Solubility(mg/ml): 6.540000
Solubility(mol/l): 0.027200
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: 3.43

83341341

[NH3+][C@@H](C(=O)[O-])CC(=O)NCC(C)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: 1.12
XLOGP3: -1.68
WLOGP: -2.49

MLOGP:-3.99
Silicos ITLogP: -0.40
Consensus LogP:-1.49

Water solubility

ESOL
LogS: 0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.800000
Class: Highly soluble

Ali
LogS: 0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.440000
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: -8.64

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: 2.11

83379734

COc1cccc(c1)CNc1cccc(n1)Cl

Physiochemical Properties

Formula: C13H13ClN2O
Mol.Weight: 248.71
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 69.53
TPSA: 34.15

Lipophilicity

ILOGP: 2.52
XLOGP3: 3.60
WLOGP: 3.01

MLOGP:2.35
Silicos ITLogP: 3.17
Consensus LogP:2.93

Water solubility

ESOL
LogS: -3.91
Solubility(mg/ml): 0.030700
Solubility(mol/l): 0.000123
Class: Soluble

Ali
LogS: -4.00
Solubility(mg/ml): 0.024600
Solubility(mol/l): 0.000099
Class: Moderately soluble

SilicosIT
LogS: -5.75
Solubility(mg/ml): 0.000444
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: Yes
Log kp: -5.26

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 2
Synthetic Accessibility: 1.94

13285084

Fc1ccc(c(c1)c1nc2c([nH]1)cccc2)N

Physiochemical Properties

Formula: C13H10FN3
Mol.Weight: 227.24
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 65.89
TPSA: 54.70

Lipophilicity

ILOGP: 1.45
XLOGP3: 2.66
WLOGP: 3.38

MLOGP:2.60
Silicos ITLogP: 3.22
Consensus LogP:2.66

Water solubility

ESOL
LogS: -3.51
Solubility(mg/ml): 0.070000
Solubility(mol/l): 0.000308
Class: Soluble

Ali
LogS: -3.46
Solubility(mg/ml): 0.078800
Solubility(mol/l): 0.000347
Class: Soluble

SilicosIT
LogS: -5.36
Solubility(mg/ml): 0.001000
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -5.80

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: 1.88

37227181

NC(=O)[C@H](CNc1cccc2c1CCCC2)C

Physiochemical Properties

Formula: C14H20N2O
Mol.Weight: 232.32
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 70.51
TPSA: 55.12

Lipophilicity

ILOGP: 2.04
XLOGP3: 3.25
WLOGP: 1.91

MLOGP:1.98
Silicos ITLogP: 2.56
Consensus LogP:2.35

Water solubility

ESOL
LogS: -3.33
Solubility(mg/ml): 0.110000
Solubility(mol/l): 0.000473
Class: Soluble

Ali
LogS: -4.08
Solubility(mg/ml): 0.019300
Solubility(mol/l): 0.000083
Class: Moderately soluble

SilicosIT
LogS: -4.00
Solubility(mg/ml): 0.023500
Solubility(mol/l): 0.000101
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.41

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: 2.60

41506847

Cc1cccc(c1NC(=O)c1cscn1)C

Physiochemical Properties

Formula: C12H12N2OS
Mol.Weight: 232.30
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 66.26
TPSA: 70.23

Lipophilicity

ILOGP: 2.10
XLOGP3: 2.85
WLOGP: 2.82

MLOGP:1.51
Silicos ITLogP: 3.67
Consensus LogP:2.59

Water solubility

ESOL
LogS: -3.39
Solubility(mg/ml): 0.095400
Solubility(mol/l): 0.000411
Class: Soluble

Ali
LogS: -3.98
Solubility(mg/ml): 0.024100
Solubility(mol/l): 0.000104
Class: Soluble

SilicosIT
LogS: -4.59
Solubility(mg/ml): 0.005930
Solubility(mol/l): 0.000026
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: -5.69

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

37623126

NC(=O)C[C@@H](C(=O)Nc1ccc(cc1C)C)[NH3+]

Physiochemical Properties

Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 67.17
TPSA: 99.83

Lipophilicity

ILOGP: 0.60
XLOGP3: -0.57
WLOGP: -0.46

MLOGP:-3.20
Silicos ITLogP: 0.80
Consensus LogP:-0.57

Water solubility

ESOL
LogS: -0.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.133000
Class: Very soluble

Ali
LogS: -1.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.087900
Class: Very soluble

SilicosIT
LogS: -2.86
Solubility(mg/ml): 0.323000
Solubility(mol/l): 0.001370
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: -8.15

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: 2.24

76136309

OC[C@H](c1nnc(n1C)c1ccc(cc1)O)[NH3+]

Physiochemical Properties

Formula: C11H15N4O2
Mol.Weight: 235.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 63.64
TPSA: 98.81

Lipophilicity

ILOGP: 1.17
XLOGP3: -1.02
WLOGP: -0.86

MLOGP:-4.06
Silicos ITLogP: 0.10
Consensus LogP:-0.93

Water solubility

ESOL
LogS: -0.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.116000
Class: Very soluble

Ali
LogS: -0.57
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.271000
Class: Very soluble

SilicosIT
LogS: -1.89
Solubility(mg/ml): 3.000000
Solubility(mol/l): 0.012800
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: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09

9011

O=c1[nH]c(NCc2ccccc2)nc2c1cn[nH]2

Physiochemical Properties

Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 68.30
TPSA: 86.46

Lipophilicity

ILOGP: 0.92
XLOGP3: 0.64
WLOGP: 0.92

MLOGP:1.12
Silicos ITLogP: 2.15
Consensus LogP:1.15

Water solubility

ESOL
LogS: -2.16
Solubility(mg/ml): 1.680000
Solubility(mol/l): 0.006960
Class: Soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.250000
Solubility(mol/l): 0.009310
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: 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: 2.16

29375696

C[C@H]1C[C@H]1C(=O)N1CCn2c1nc1c2cccc1

Physiochemical Properties

Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.43
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 0
MR: 73.34
TPSA: 38.13

Lipophilicity

ILOGP: 2.40
XLOGP3: 1.73
WLOGP: 1.66

MLOGP:2.31
Silicos ITLogP: 1.46
Consensus LogP:1.91

Water solubility

ESOL
LogS: -2.66
Solubility(mg/ml): 0.523000
Solubility(mol/l): 0.002170
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.720000
Solubility(mol/l): 0.007130
Class: Soluble

SilicosIT
LogS: -2.68
Solubility(mg/ml): 0.500000
Solubility(mol/l): 0.002070
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: -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: 3.01

76188881

c1ccc2c(c1)[nH]c(n2)c1ccc2c(c1)[nH]nc2

Physiochemical Properties

Formula: C14H10N4
Mol.Weight: 234.26
Heavy atoms: 18
Aromatic heavy atoms:18
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 71.18
TPSA: 57.36

Lipophilicity

ILOGP: 1.03
XLOGP3: 2.87
WLOGP: 3.11

MLOGP:2.27
Silicos ITLogP: 3.55
Consensus LogP:2.57

Water solubility

ESOL
LogS: -3.77
Solubility(mg/ml): 0.039400
Solubility(mol/l): 0.000168
Class: Soluble

Ali
LogS: -3.73
Solubility(mg/ml): 0.043200
Solubility(mol/l): 0.000185
Class: Soluble

SilicosIT
LogS: -5.95
Solubility(mg/ml): 0.000263
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: No
CYP3A4: No
Log kp: -5.69

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: 1.84

75871793

Fc1ccc(cc1)[C@@H](c1ccccc1C(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C14H12FNO2
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 64.84
TPSA: 67.77

Lipophilicity

ILOGP: 1.83
XLOGP3: -0.18
WLOGP: 0.62

MLOGP:-0.75
Silicos ITLogP: 2.64
Consensus LogP:0.83

Water solubility

ESOL
LogS: -1.54
Solubility(mg/ml): 7.030000
Solubility(mol/l): 0.028700
Class: Very soluble

Ali
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.163000
Class: Very 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: -7.92

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: 2.40

76136295

OC[C@H](c1nnc(n1C)c1ccccc1)[NH3+]

Physiochemical Properties

Formula: C11H15N4O
Mol.Weight: 219.26
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 61.62
TPSA: 78.58

Lipophilicity

ILOGP: 1.51
XLOGP3: -0.67
WLOGP: -0.57

MLOGP:-3.51
Silicos ITLogP: 0.59
Consensus LogP:-0.53

Water solubility

ESOL
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.081600
Class: Very soluble

Ali
LogS: -0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.312000
Class: Very soluble

SilicosIT
LogS: -2.47
Solubility(mg/ml): 0.745000
Solubility(mol/l): 0.003400
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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.12

83103340

COc1cccc2c1c(c[nH]2)[C@@H](C(=O)[O-])C[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: 1.15
XLOGP3: -1.70
WLOGP: -0.75

MLOGP:-3.41
Silicos ITLogP: 1.56
Consensus LogP:-0.63

Water solubility

ESOL
LogS: -0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.448000
Class: Very soluble

Ali
LogS: 0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.840000
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: -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: 2.48

29375692

C[C@@H]1C[C@H]1C(=O)N1CCn2c1nc1c2cccc1

Physiochemical Properties

Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.43
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 0
MR: 73.34
TPSA: 38.13

Lipophilicity

ILOGP: 2.43
XLOGP3: 1.73
WLOGP: 1.66

MLOGP:2.31
Silicos ITLogP: 1.46
Consensus LogP:1.92

Water solubility

ESOL
LogS: -2.66
Solubility(mg/ml): 0.523000
Solubility(mol/l): 0.002170
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.720000
Solubility(mol/l): 0.007130
Class: Soluble

SilicosIT
LogS: -2.68
Solubility(mg/ml): 0.500000
Solubility(mol/l): 0.002070
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: -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: 3.01

55020097

O=C(N(C)C)CN(c1cccc2c1cccc2)C

Physiochemical Properties

Formula: C15H18N2O
Mol.Weight: 242.32
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 0
MR: 75.67
TPSA: 23.55

Lipophilicity

ILOGP: 2.60
XLOGP3: 2.99
WLOGP: 2.36

MLOGP:2.42
Silicos ITLogP: 1.94
Consensus LogP:2.46

Water solubility

ESOL
LogS: -3.37
Solubility(mg/ml): 0.103000
Solubility(mol/l): 0.000423
Class: Soluble

Ali
LogS: -3.15
Solubility(mg/ml): 0.172000
Solubility(mol/l): 0.000710
Class: Soluble

SilicosIT
LogS: -4.27
Solubility(mg/ml): 0.013100
Solubility(mol/l): 0.000054
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: -5.66

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

75291521

CCOc1ccc2c(c1)[nH]/c(=N/C(=O)OC)/[nH]2

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: 4
H-bond donors: 2
MR: 61.86
TPSA: 79.47

Lipophilicity

ILOGP: 2.44
XLOGP3: 1.37
WLOGP: 1.56

MLOGP:0.59
Silicos ITLogP: 2.53
Consensus LogP:1.70

Water solubility

ESOL
LogS: -2.29
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.005140
Class: Soluble

Ali
LogS: -2.64
Solubility(mg/ml): 0.537000
Solubility(mol/l): 0.002280
Class: Soluble

SilicosIT
LogS: -3.58
Solubility(mg/ml): 0.062000
Solubility(mol/l): 0.000264
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: -6.76

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: 2.42

2015067

Cc1ccc(cc1Cl)NC(=[NH2+])c1ccncc1

Physiochemical Properties

Formula: C13H13ClN3
Mol.Weight: 246.72
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 72.27
TPSA: 50.51

Lipophilicity

ILOGP: 2.09
XLOGP3: 3.37
WLOGP: 1.47

MLOGP:2.68
Silicos ITLogP: 3.30
Consensus LogP:2.58

Water solubility

ESOL
LogS: -3.82
Solubility(mg/ml): 0.037600
Solubility(mol/l): 0.000152
Class: Soluble

Ali
LogS: -4.11
Solubility(mg/ml): 0.019200
Solubility(mol/l): 0.000078
Class: Moderately soluble

SilicosIT
LogS: -5.70
Solubility(mg/ml): 0.000497
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: -5.41

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: 1.92

62663537

O=C(c1cscn1)N[C@H]1C[C@H]1c1ccccc1

Physiochemical Properties

Formula: C13H12N2OS
Mol.Weight: 244.31
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 67.10
TPSA: 70.23

Lipophilicity

ILOGP: 1.85
XLOGP3: 2.51
WLOGP: 2.43

MLOGP:1.51
Silicos ITLogP: 3.27
Consensus LogP:2.31

Water solubility

ESOL
LogS: -3.15
Solubility(mg/ml): 0.173000
Solubility(mol/l): 0.000707
Class: Soluble

Ali
LogS: -3.63
Solubility(mg/ml): 0.057200
Solubility(mol/l): 0.000234
Class: Soluble

SilicosIT
LogS: -4.19
Solubility(mg/ml): 0.015900
Solubility(mol/l): 0.000065
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: -6.01

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

83012319

[NH3+]C[C@@H]1CC[C@@H](N1C(=O)C)c1ccccn1

Physiochemical Properties

Formula: C12H18N3O
Mol.Weight: 220.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 66.91
TPSA: 60.84

Lipophilicity

ILOGP: 1.87
XLOGP3: -0.17
WLOGP: -0.33

MLOGP:-3.36
Silicos ITLogP: 0.89
Consensus LogP:-0.22

Water solubility

ESOL
LogS: -1.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.066300
Class: Very soluble

Ali
LogS: -0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.223000
Class: Very soluble

SilicosIT
LogS: -2.40
Solubility(mg/ml): 0.881000
Solubility(mol/l): 0.004000
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: -7.76

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: 2.70

90019920

O=C(N=c1[nH]c2c([nH]1)cccc2)Cc1[nH]ccc1

Physiochemical Properties

Formula: C13H12N4O
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 67.92
TPSA: 76.80

Lipophilicity

ILOGP: 1.90
XLOGP3: 1.04
WLOGP: 1.49

MLOGP:0.68
Silicos ITLogP: 3.62
Consensus LogP:1.75

Water solubility

ESOL
LogS: -2.36
Solubility(mg/ml): 1.040000
Solubility(mol/l): 0.004340
Class: Soluble

Ali
LogS: -2.24
Solubility(mg/ml): 1.370000
Solubility(mol/l): 0.005710
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: 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: 2.44

20286284

NC(=O)C[C@H]1NC(=[NH2+])[C@H](C1=O)C(=O)N

Physiochemical Properties

Formula: C7H11N4O3
Mol.Weight: 199.19
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.43
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 4
MR: 50.64
TPSA: 140.87

Lipophilicity

ILOGP: -0.97
XLOGP3: -2.04
WLOGP: -4.72

MLOGP:-2.42
Silicos ITLogP: -1.38
Consensus LogP:-2.31

Water solubility

ESOL
LogS: 0.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.560000
Class: Highly soluble

Ali
LogS: -0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.405000
Class: Very soluble

SilicosIT
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.811000
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: -8.96

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.86

51489274

Cc1cc(C)c(c(n1)n1cccn1)C[NH2+]C1CC1

Physiochemical Properties

Formula: C14H19N4
Mol.Weight: 243.33
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 72.62
TPSA: 47.32

Lipophilicity

ILOGP: 3.07
XLOGP3: 1.84
WLOGP: 0.90

MLOGP:-1.87
Silicos ITLogP: 2.42
Consensus LogP:1.27

Water solubility

ESOL
LogS: -2.70
Solubility(mg/ml): 0.490000
Solubility(mol/l): 0.002010
Class: Soluble

Ali
LogS: -2.45
Solubility(mg/ml): 0.855000
Solubility(mol/l): 0.003510
Class: Soluble

SilicosIT
LogS: -4.39
Solubility(mg/ml): 0.009890
Solubility(mol/l): 0.000041
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: -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: 2.61

2995956

O=C(c1cccnc1)Nc1cccc2c1nccc2

Physiochemical Properties

Formula: C15H11N3O
Mol.Weight: 249.27
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 73.75
TPSA: 54.88

Lipophilicity

ILOGP: 2.17
XLOGP3: 2.50
WLOGP: 2.69

MLOGP:1.49
Silicos ITLogP: 2.55
Consensus LogP:2.28

Water solubility

ESOL
LogS: -3.39
Solubility(mg/ml): 0.103000
Solubility(mol/l): 0.000412
Class: Soluble

Ali
LogS: -3.30
Solubility(mg/ml): 0.126000
Solubility(mol/l): 0.000504
Class: Soluble

SilicosIT
LogS: -5.85
Solubility(mg/ml): 0.000351
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: Yes
CYP3A4: Yes
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: 1.87

82891018

O[C@@H](c1[n-]c2c(n1)nccc2)[C@@H]([NH3+])C

Physiochemical Properties

Formula: C9H12N4O
Mol.Weight: 192.22
Heavy atoms: 14
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 52.56
TPSA: 86.54

Lipophilicity

ILOGP: 0.74
XLOGP3: -0.57
WLOGP: -1.07

MLOGP:-4.20
Silicos ITLogP: 0.78
Consensus LogP:-0.87

Water solubility

ESOL
LogS: -1.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.096300
Class: Very soluble

Ali
LogS: -0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.167000
Class: Very soluble

SilicosIT
LogS: -2.09
Solubility(mg/ml): 1.560000
Solubility(mol/l): 0.008090
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: -7.88

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: 2.90

83222042

Nc1ccc2c(c1)nc1n2cc([nH]1)c1ccccn1

Physiochemical Properties

Formula: C14H11N5
Mol.Weight: 249.27
Heavy atoms: 19
Aromatic heavy atoms:18
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 74.68
TPSA: 72.00

Lipophilicity

ILOGP: 1.77
XLOGP3: 2.34
WLOGP: 2.47

MLOGP:1.31
Silicos ITLogP: 1.72
Consensus LogP:1.92

Water solubility

ESOL
LogS: -3.49
Solubility(mg/ml): 0.079800
Solubility(mol/l): 0.000320
Class: Soluble

Ali
LogS: -3.49
Solubility(mg/ml): 0.080400
Solubility(mol/l): 0.000323
Class: Soluble

SilicosIT
LogS: -4.76
Solubility(mg/ml): 0.004300
Solubility(mol/l): 0.000017
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: -6.16

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: 2.54

40785758

O=C(c1cc2n(n1)cccc2)Nc1ccccc1

Physiochemical Properties

Formula: C14H11N3O
Mol.Weight: 237.26
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 69.41
TPSA: 46.40

Lipophilicity

ILOGP: 2.11
XLOGP3: 2.23
WLOGP: 2.40

MLOGP:2.35
Silicos ITLogP: 1.54
Consensus LogP:2.13

Water solubility

ESOL
LogS: -3.13
Solubility(mg/ml): 0.174000
Solubility(mol/l): 0.000734
Class: Soluble

Ali
LogS: -2.84
Solubility(mg/ml): 0.343000
Solubility(mol/l): 0.001450
Class: Soluble

SilicosIT
LogS: -4.61
Solubility(mg/ml): 0.005820
Solubility(mol/l): 0.000025
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: 1.83

83366004

Oc1cccc(c1)NCc1cccc2c1[nH]cc2

Physiochemical Properties

Formula: C15H14N2O
Mol.Weight: 238.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 3
MR: 74.11
TPSA: 48.05

Lipophilicity

ILOGP: 2.02
XLOGP3: 3.17
WLOGP: 3.14

MLOGP:2.04
Silicos ITLogP: 3.16
Consensus LogP:2.71

Water solubility

ESOL
LogS: -3.73
Solubility(mg/ml): 0.044100
Solubility(mol/l): 0.000185
Class: Soluble

Ali
LogS: -3.85
Solubility(mg/ml): 0.033700
Solubility(mol/l): 0.000141
Class: Soluble

SilicosIT
LogS: -5.69
Solubility(mg/ml): 0.000488
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: -5.50

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: 1.75

83623953

Cc1ccc(c2c1[C@@H](NCC2)c1[nH]cc[nH+]1)C

Physiochemical Properties

Formula: C14H18N3
Mol.Weight: 228.31
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 3
MR: 73.24
TPSA: 41.96

Lipophilicity

ILOGP: 1.83
XLOGP3: 1.92
WLOGP: 0.98

MLOGP:1.59
Silicos ITLogP: 3.52
Consensus LogP:1.97

Water solubility

ESOL
LogS: -2.88
Solubility(mg/ml): 0.302000
Solubility(mol/l): 0.001320
Class: Soluble

Ali
LogS: -2.42
Solubility(mg/ml): 0.859000
Solubility(mol/l): 0.003760
Class: Soluble

SilicosIT
LogS: -5.18
Solubility(mg/ml): 0.001490
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
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: 1
Synthetic Accessibility: 2.58

40509550

[NH3+]Cc1c(C)cc(nc1n1ncnc1)C

Physiochemical Properties

Formula: C10H14N5
Mol.Weight: 204.25
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.30
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 58.02
TPSA: 71.24

Lipophilicity

ILOGP: 2.30
XLOGP3: 0.55
WLOGP: -0.13

MLOGP:-2.99
Silicos ITLogP: 0.99
Consensus LogP:0.14

Water solubility

ESOL
LogS: -1.86
Solubility(mg/ml): 2.800000
Solubility(mol/l): 0.013700
Class: Very soluble

Ali
LogS: -1.62
Solubility(mg/ml): 4.920000
Solubility(mol/l): 0.024100
Class: Very soluble

SilicosIT
LogS: -3.01
Solubility(mg/ml): 0.201000
Solubility(mol/l): 0.000982
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: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46

83303290

[NH3+]C[C@H](c1cn(c2c1[nH+]ccc2)C)C(=O)[O-]

Physiochemical Properties

Formula: C11H14N3O2
Mol.Weight: 220.25
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 60.26
TPSA: 86.84

Lipophilicity

ILOGP: 0.93
XLOGP3: -2.70
WLOGP: -1.93

MLOGP:-3.69
Silicos ITLogP: 0.44
Consensus LogP:-1.39

Water solubility

ESOL
LogS: 0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.890000
Class: Highly soluble

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

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.480000
Solubility(mol/l): 0.011300
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: -9.56

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: 2.45

82350529

COc1ccc(cc1C)Cc1ccncc1N

Physiochemical Properties

Formula: C14H16N2O
Mol.Weight: 228.29
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.21
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 69.55
TPSA: 48.14

Lipophilicity

ILOGP: 2.23
XLOGP3: 2.43
WLOGP: 2.58

MLOGP:1.68
Silicos ITLogP: 3.10
Consensus LogP:2.40

Water solubility

ESOL
LogS: -3.11
Solubility(mg/ml): 0.177000
Solubility(mol/l): 0.000775
Class: Soluble

Ali
LogS: -3.08
Solubility(mg/ml): 0.188000
Solubility(mol/l): 0.000825
Class: Soluble

SilicosIT
LogS: -5.11
Solubility(mg/ml): 0.001770
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: Yes
CYP3A4: Yes
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: 1.89

403642

c1ccc(cc1)c1[nH]c2n(c1)c1c(n2)cccc1

Physiochemical Properties

Formula: C15H11N3
Mol.Weight: 233.27
Heavy atoms: 18
Aromatic heavy atoms:18
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 1
MR: 72.48
TPSA: 33.09

Lipophilicity

ILOGP: 2.37
XLOGP3: 3.24
WLOGP: 3.48

MLOGP:2.97
Silicos ITLogP: 3.02
Consensus LogP:3.02

Water solubility

ESOL
LogS: -4.00
Solubility(mg/ml): 0.023200
Solubility(mol/l): 0.000100
Class: Moderately soluble

Ali
LogS: -3.61
Solubility(mg/ml): 0.057500
Solubility(mol/l): 0.000246
Class: Soluble

SilicosIT
LogS: -5.50
Solubility(mg/ml): 0.000744
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: -5.42

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: 2.10

40701240

Cc1ccnc(c1)Nc1ncnc(c1N)N(C)C

Physiochemical Properties

Formula: C12H16N6
Mol.Weight: 244.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 72.95
TPSA: 79.96

Lipophilicity

ILOGP: 1.76
XLOGP3: 1.48
WLOGP: 1.58

MLOGP:0.40
Silicos ITLogP: 0.46
Consensus LogP:1.14

Water solubility

ESOL
LogS: -2.58
Solubility(mg/ml): 0.639000
Solubility(mol/l): 0.002620
Class: Soluble

Ali
LogS: -2.77
Solubility(mg/ml): 0.419000
Solubility(mol/l): 0.001710
Class: Soluble

SilicosIT
LogS: -3.99
Solubility(mg/ml): 0.024800
Solubility(mol/l): 0.000101
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
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: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69

83288080

CNCC(=O)c1cn2c([nH+]1)N(C)CCC2

Physiochemical Properties

Formula: C10H17N4O
Mol.Weight: 209.27
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 62.02
TPSA: 51.41

Lipophilicity

ILOGP: 2.01
XLOGP3: 0.15
WLOGP: -0.84

MLOGP:-0.35
Silicos ITLogP: 0.14
Consensus LogP:0.22

Water solubility

ESOL
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.052400
Class: Very soluble

Ali
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.164000
Class: Very soluble

SilicosIT
LogS: -1.76
Solubility(mg/ml): 3.620000
Solubility(mol/l): 0.017300
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: -7.47

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: 2.65

2458673

Nc1cccc(c1)c1cn2c(n1)scc2

Physiochemical Properties

Formula: C11H9N3S
Mol.Weight: 215.27
Heavy atoms: 15
Aromatic heavy atoms:14
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 1
MR: 62.91
TPSA: 71.56

Lipophilicity

ILOGP: 1.83
XLOGP3: 2.84
WLOGP: 2.65

MLOGP:1.42
Silicos ITLogP: 2.42
Consensus LogP:2.23

Water solubility

ESOL
LogS: -3.59
Solubility(mg/ml): 0.055500
Solubility(mol/l): 0.000258
Class: Soluble

Ali
LogS: -4.00
Solubility(mg/ml): 0.021500
Solubility(mol/l): 0.000100
Class: Moderately soluble

SilicosIT
LogS: -3.52
Solubility(mg/ml): 0.065000
Solubility(mol/l): 0.000302
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -5.60

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: 2.48

57495819

[O-]C(=O)C[C@@H](COc1ccccc1C)[NH3+]

Physiochemical Properties

Formula: C11H15NO3
Mol.Weight: 209.24
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 56.12
TPSA: 77.00

Lipophilicity

ILOGP: 1.58
XLOGP3: -0.94
WLOGP: -0.88

MLOGP:-2.57
Silicos ITLogP: 1.28
Consensus LogP:-0.31

Water solubility

ESOL
LogS: -0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.308000
Class: Very soluble

Ali
LogS: -0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.642000
Class: Very soluble

SilicosIT
LogS: -2.40
Solubility(mg/ml): 0.825000
Solubility(mol/l): 0.003940
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: -8.24

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: 2.32

49834516

NC(=O)C[C@H](C(=O)N1CCc2c(C1)cccc2)C

Physiochemical Properties

Formula: C14H18N2O2
Mol.Weight: 246.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 73.02
TPSA: 63.40

Lipophilicity

ILOGP: 1.62
XLOGP3: 0.60
WLOGP: 0.55

MLOGP:1.18
Silicos ITLogP: 1.74
Consensus LogP:1.14

Water solubility

ESOL
LogS: -1.73
Solubility(mg/ml): 4.610000
Solubility(mol/l): 0.018700
Class: Very soluble

Ali
LogS: -1.51
Solubility(mg/ml): 7.700000
Solubility(mol/l): 0.031200
Class: Very soluble

SilicosIT
LogS: -2.95
Solubility(mg/ml): 0.277000
Solubility(mol/l): 0.001120
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: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.36

89222603

Nc1n[nH]c2c1cnc(n2)c1ccccc1

Physiochemical Properties

Formula: C11H9N5
Mol.Weight: 211.22
Heavy atoms: 16
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 2
MR: 61.52
TPSA: 80.48

Lipophilicity

ILOGP: 1.26
XLOGP3: 1.48
WLOGP: 1.61

MLOGP:1.59
Silicos ITLogP: 1.76
Consensus LogP:1.54

Water solubility

ESOL
LogS: -2.71
Solubility(mg/ml): 0.412000
Solubility(mol/l): 0.001950
Class: Soluble

Ali
LogS: -2.78
Solubility(mg/ml): 0.353000
Solubility(mol/l): 0.001670
Class: Soluble

SilicosIT
LogS: -4.33
Solubility(mg/ml): 0.009860
Solubility(mol/l): 0.000047
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: -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: 2.07

96390712

CCC(=O)NC[C@@](c1ccccc1F)(OC)C

Physiochemical Properties

Formula: C13H18FNO2
Mol.Weight: 239.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 64.18
TPSA: 38.33

Lipophilicity

ILOGP: 2.70
XLOGP3: 1.68
WLOGP: 2.53

MLOGP:2.24
Silicos ITLogP: 2.86
Consensus LogP:2.40

Water solubility

ESOL
LogS: -2.25
Solubility(mg/ml): 1.350000
Solubility(mol/l): 0.005660
Class: Soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.900000
Solubility(mol/l): 0.007950
Class: Soluble

SilicosIT
LogS: -4.44
Solubility(mg/ml): 0.008610
Solubility(mol/l): 0.000036
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: -6.57

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: 2.42

3182402

O=C(c1ccncc1)Nc1n[nH]cn1

Physiochemical Properties

Formula: C8H7N5O
Mol.Weight: 189.17
Heavy atoms: 14
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 48.39
TPSA: 83.56

Lipophilicity

ILOGP: 0.50
XLOGP3: 0.08
WLOGP: 0.26

MLOGP:-0.56
Silicos ITLogP: 0.60
Consensus LogP:0.18

Water solubility

ESOL
LogS: -1.45
Solubility(mg/ml): 6.760000
Solubility(mol/l): 0.035800
Class: Very soluble

Ali
LogS: -1.39
Solubility(mg/ml): 7.720000
Solubility(mol/l): 0.040800
Class: Very soluble

SilicosIT
LogS: -3.01
Solubility(mg/ml): 0.185000
Solubility(mol/l): 0.000977
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: -7.40

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.72

95940253

C[C@H]1CCCN(C1)C(=O)Nc1ccncc1F

Physiochemical Properties

Formula: C12H16FN3O
Mol.Weight: 237.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 67.63
TPSA: 45.23

Lipophilicity

ILOGP: 2.48
XLOGP3: 1.42
WLOGP: 2.33

MLOGP:1.81
Silicos ITLogP: 1.55
Consensus LogP:1.92

Water solubility

ESOL
LogS: -2.27
Solubility(mg/ml): 1.280000
Solubility(mol/l): 0.005380
Class: Soluble

Ali
LogS: -1.97
Solubility(mg/ml): 2.520000
Solubility(mol/l): 0.010600
Class: Very soluble

SilicosIT
LogS: -3.19
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000641
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: -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: 2.66