ZINC ID

RADAR

PROPERTIES

20254485

[NH3+]CCNS(=O)(=O)N1CCCC1

Physiochemical Properties

Formula: C6H16N3O2S
Mol.Weight: 194.28
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 51.38
TPSA: 85.43

Lipophilicity

ILOGP: 1.27
XLOGP3: -1.21
WLOGP: -1.14

MLOGP:-4.25
Silicos ITLogP: -1.32
Consensus LogP:-1.33

Water solubility

ESOL
LogS: -0.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.959000
Class: Very soluble

Ali
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.814000
Class: Very soluble

SilicosIT
LogS: -0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.175000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.34

Druglikeness

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

Medicinal Chemistry

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

19583674

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

Physiochemical Properties

Formula: C7H14N2O4S
Mol.Weight: 222.26
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 53.11
TPSA: 90.33

Lipophilicity

ILOGP: 0.82
XLOGP3: -0.46
WLOGP: -2.71

MLOGP:-4.00
Silicos ITLogP: -1.91
Consensus LogP:-1.65

Water solubility

ESOL
LogS: -0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.186000
Class: Very soluble

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

SilicosIT
LogS: 0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.070000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.98

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94

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

2179235

[O-]C(=O)CN(S(=O)(=O)C)c1cccc(c1)F

Physiochemical Properties

Formula: C9H9FNO4S
Mol.Weight: 246.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 54.21
TPSA: 85.89

Lipophilicity

ILOGP: 1.34
XLOGP3: 0.77
WLOGP: 0.84

MLOGP:0.75
Silicos ITLogP: 0.01
Consensus LogP:0.74

Water solubility

ESOL
LogS: -1.87
Solubility(mg/ml): 3.360000
Solubility(mol/l): 0.013600
Class: Very soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.730000
Solubility(mol/l): 0.007020
Class: Soluble

SilicosIT
LogS: -2.11
Solubility(mg/ml): 1.910000
Solubility(mol/l): 0.007760
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: -7.26

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: 2.12

21969040

Clc1ccc(c(c1)C(=O)[O-])NS(=O)(=O)C

Physiochemical Properties

Formula: C8H7ClNO4S
Mol.Weight: 248.66
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.12
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 54.74
TPSA: 94.68

Lipophilicity

ILOGP: 0.03
XLOGP3: 1.71
WLOGP: 0.96

MLOGP:-0.24
Silicos ITLogP: 0.45
Consensus LogP:0.58

Water solubility

ESOL
LogS: -2.56
Solubility(mg/ml): 0.690000
Solubility(mol/l): 0.002770
Class: Soluble

Ali
LogS: -3.31
Solubility(mg/ml): 0.121000
Solubility(mol/l): 0.000485
Class: Soluble

SilicosIT
LogS: -2.76
Solubility(mg/ml): 0.435000
Solubility(mol/l): 0.001750
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: -6.60

Druglikeness

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

Medicinal Chemistry

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

82312369

[O-]C(=O)COc1nn(c2c1cccc2)CC(=O)[O-]

Physiochemical Properties

Formula: C11H8N2O5
Mol.Weight: 248.19
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 0
MR: 56.76
TPSA: 107.31

Lipophilicity

ILOGP: 0.95
XLOGP3: 1.17
WLOGP: -2.09

MLOGP:0.60
Silicos ITLogP: -0.04
Consensus LogP:0.12

Water solubility

ESOL
LogS: -2.16
Solubility(mg/ml): 1.730000
Solubility(mol/l): 0.006980
Class: Soluble

Ali
LogS: -3.02
Solubility(mg/ml): 0.238000
Solubility(mol/l): 0.000958
Class: Soluble

SilicosIT
LogS: -1.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.040800
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: -6.98

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46

82943563

[O-]C(=O)C[C@@H]([NH3+])c1c(C)n2c([nH]1)ncc2

Physiochemical Properties

Formula: C9H12N4O2
Mol.Weight: 208.22
Heavy atoms: 15
Aromatic heavy atoms:8
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 52.88
TPSA: 100.86

Lipophilicity

ILOGP: 0.93
XLOGP3: -2.48
WLOGP: -1.93

MLOGP:-4.25
Silicos ITLogP: -0.05
Consensus LogP:-1.56

Water solubility

ESOL
LogS: 0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.720000
Class: Highly soluble

Ali
LogS: 0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.020000
Class: Highly soluble

SilicosIT
LogS: -1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.069500
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: -9.33

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: 2.81

82659213

[O-]C(=O)CCc1ccc(c(c1)n1cncc1C)F

Physiochemical Properties

Formula: C13H12FN2O2
Mol.Weight: 247.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 62.90
TPSA: 57.95

Lipophilicity

ILOGP: 1.83
XLOGP3: 1.93
WLOGP: 1.42

MLOGP:1.87
Silicos ITLogP: 2.46
Consensus LogP:1.90

Water solubility

ESOL
LogS: -2.78
Solubility(mg/ml): 0.413000
Solubility(mol/l): 0.001670
Class: Soluble

Ali
LogS: -2.77
Solubility(mg/ml): 0.419000
Solubility(mol/l): 0.001690
Class: Soluble

SilicosIT
LogS: -3.78
Solubility(mg/ml): 0.040800
Solubility(mol/l): 0.000165
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: -6.44

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: 1.92

82931739

[O-]C(=O)C[C@@H](c1[n-]c2c(n1)ccnc2)[NH3+]

Physiochemical Properties

Formula: C9H9N4O2
Mol.Weight: 205.19
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 51.23
TPSA: 106.44

Lipophilicity

ILOGP: 0.08
XLOGP3: -3.44
WLOGP: -2.31

MLOGP:-4.69
Silicos ITLogP: 0.49
Consensus LogP:-1.98

Water solubility

ESOL
LogS: 0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.440000
Class: Highly soluble

Ali
LogS: 1.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.01
Solubility(mg/ml): 1.990000
Solubility(mol/l): 0.009710
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.99

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.36

122972

OC[C@H](C(=O)[O-])Nc1ncnc2c1cc(C)cc2

Physiochemical Properties

Formula: C12H12N3O3
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 64.41
TPSA: 98.17

Lipophilicity

ILOGP: 1.95
XLOGP3: 1.17
WLOGP: -0.73

MLOGP:-2.12
Silicos ITLogP: 0.89
Consensus LogP:0.23

Water solubility

ESOL
LogS: -2.25
Solubility(mg/ml): 1.380000
Solubility(mol/l): 0.005610
Class: Soluble

Ali
LogS: -2.83
Solubility(mg/ml): 0.367000
Solubility(mol/l): 0.001490
Class: Soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.232000
Solubility(mol/l): 0.000944
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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.36

83376389

N#Cc1ccccc1CNC(=O)[C@@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 62.15
TPSA: 120.66

Lipophilicity

ILOGP: 0.87
XLOGP3: -2.90
WLOGP: -2.23

MLOGP:-3.96
Silicos ITLogP: 0.46
Consensus LogP:-1.55

Water solubility

ESOL
LogS: 0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.010000
Class: Highly soluble

Ali
LogS: 0.92
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.400000
Class: Highly soluble

SilicosIT
LogS: -2.36
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004340
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.87

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: 2.20

379134

[O-]C(=O)CN(S(=O)(=O)C)c1ccc(cc1)F

Physiochemical Properties

Formula: C9H9FNO4S
Mol.Weight: 246.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 54.21
TPSA: 85.89

Lipophilicity

ILOGP: 1.21
XLOGP3: 0.77
WLOGP: 0.84

MLOGP:0.75
Silicos ITLogP: 0.01
Consensus LogP:0.72

Water solubility

ESOL
LogS: -1.87
Solubility(mg/ml): 3.360000
Solubility(mol/l): 0.013600
Class: Very soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.730000
Solubility(mol/l): 0.007020
Class: Soluble

SilicosIT
LogS: -2.11
Solubility(mg/ml): 1.910000
Solubility(mol/l): 0.007760
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: -7.26

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: 2.05

82931737

[O-]C(=O)C[C@@H](c1nc2c([nH]1)nccc2)N

Physiochemical Properties

Formula: C9H9N4O2
Mol.Weight: 205.19
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 51.01
TPSA: 107.72

Lipophilicity

ILOGP: 0.50
XLOGP3: -3.10
WLOGP: -1.23

MLOGP:-1.01
Silicos ITLogP: 0.49
Consensus LogP:-0.87

Water solubility

ESOL
LogS: 0.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.930000
Class: Highly soluble

Ali
LogS: 1.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.01
Solubility(mg/ml): 1.990000
Solubility(mol/l): 0.009710
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: -9.75

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: 2.42

82659064

COc1ccc(cc1n1cncc1)CCC(=O)[O-]

Physiochemical Properties

Formula: C13H13N2O3
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 0
MR: 64.47
TPSA: 67.18

Lipophilicity

ILOGP: 1.84
XLOGP3: 1.40
WLOGP: 0.56

MLOGP:0.91
Silicos ITLogP: 1.58
Consensus LogP:1.26

Water solubility

ESOL
LogS: -2.36
Solubility(mg/ml): 1.060000
Solubility(mol/l): 0.004320
Class: Soluble

Ali
LogS: -2.41
Solubility(mg/ml): 0.944000
Solubility(mol/l): 0.003850
Class: Soluble

SilicosIT
LogS: -3.24
Solubility(mg/ml): 0.140000
Solubility(mol/l): 0.000570
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: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.85

72266116

[O-]C(=O)Cn1cnc(c1)C[C@@H](C(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C8H10N3O4
Mol.Weight: 212.18
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 46.50
TPSA: 125.72

Lipophilicity

ILOGP: 0.21
XLOGP3: -3.59
WLOGP: -4.46

MLOGP:-5.41
Silicos ITLogP: -1.31
Consensus LogP:-2.91

Water solubility

ESOL
LogS: 1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.170000
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: -10.14

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: 2.80

82289289

N#Cc1ccc2c(c1)NC(=NS2(=O)=O)C

Physiochemical Properties

Formula: C9H7N3O2S
Mol.Weight: 221.24
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.11
Rotatable bonds: 0
H-bond acceptors: 4
H-bond donors: 1
MR: 61.39
TPSA: 90.70

Lipophilicity

ILOGP: 1.01
XLOGP3: 0.40
WLOGP: 1.22

MLOGP:0.13
Silicos ITLogP: 1.25
Consensus LogP:0.80

Water solubility

ESOL
LogS: -1.76
Solubility(mg/ml): 3.850000
Solubility(mol/l): 0.017400
Class: Very soluble

Ali
LogS: -1.87
Solubility(mg/ml): 2.980000
Solubility(mol/l): 0.013500
Class: Very soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.153000
Solubility(mol/l): 0.000690
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.16

35688524

[O-]C(=O)C[C@H]1CS(=O)(=O)c2c1cccc2

Physiochemical Properties

Formula: C10H9O4S
Mol.Weight: 225.24
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 0
MR: 51.83
TPSA: 82.65

Lipophilicity

ILOGP: 0.94
XLOGP3: 0.48
WLOGP: 0.78

MLOGP:1.07
Silicos ITLogP: 1.03
Consensus LogP:0.86

Water solubility

ESOL
LogS: -1.70
Solubility(mg/ml): 4.460000
Solubility(mol/l): 0.019800
Class: Very soluble

Ali
LogS: -1.78
Solubility(mg/ml): 3.700000
Solubility(mol/l): 0.016400
Class: Very soluble

SilicosIT
LogS: -2.43
Solubility(mg/ml): 0.839000
Solubility(mol/l): 0.003720
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.33

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.18

96331669

[O-]C(=O)C(Nc1[nH]c(=O)c2c(n1)[nH]cn2)(C)C

Physiochemical Properties

Formula: C9H10N5O3
Mol.Weight: 236.21
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 3
MR: 58.10
TPSA: 126.59

Lipophilicity

ILOGP: 0.04
XLOGP3: -0.49
WLOGP: -1.60

MLOGP:-3.00
Silicos ITLogP: 0.41
Consensus LogP:-0.93

Water solubility

ESOL
LogS: -1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.064600
Class: Very soluble

Ali
LogS: -1.70
Solubility(mg/ml): 4.700000
Solubility(mol/l): 0.019900
Class: Very soluble

SilicosIT
LogS: -2.33
Solubility(mg/ml): 1.110000
Solubility(mol/l): 0.004690
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: -8.09

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: 2.29

57534982

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

Physiochemical Properties

Formula: C14H15NO3
Mol.Weight: 245.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 68.66
TPSA: 77.00

Lipophilicity

ILOGP: 1.80
XLOGP3: -0.47
WLOGP: -0.03

MLOGP:-1.96
Silicos ITLogP: 1.92
Consensus LogP:0.25

Water solubility

ESOL
LogS: -1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.071500
Class: Very soluble

Ali
LogS: -0.68
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.209000
Class: Very soluble

SilicosIT
LogS: -3.69
Solubility(mg/ml): 0.049800
Solubility(mol/l): 0.000203
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: -8.13

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39

83367755

[O-]C(=O)C[C@H](C(=O)NCc1cccc(c1)F)[NH3+]

Physiochemical Properties

Formula: C11H13FN2O3
Mol.Weight: 240.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 57.39
TPSA: 96.87

Lipophilicity

ILOGP: 1.23
XLOGP3: -2.52
WLOGP: -1.54

MLOGP:-2.94
Silicos ITLogP: 0.84
Consensus LogP:-0.98

Water solubility

ESOL
LogS: 0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.470000
Class: Highly soluble

Ali
LogS: 1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.56
Solubility(mg/ml): 0.666000
Solubility(mol/l): 0.002770
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: -9.55

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: 2.05

83010209

[NH3+]C[C@@H](c1nc2c([nH]1)cccc2)CC(=O)[O-]

Physiochemical Properties

Formula: C11H13N3O2
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 59.28
TPSA: 96.45

Lipophilicity

ILOGP: 0.86
XLOGP3: -2.15
WLOGP: -0.97

MLOGP:-3.29
Silicos ITLogP: 1.36
Consensus LogP:-0.84

Water solubility

ESOL
LogS: 0.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.010000
Class: Highly soluble

Ali
LogS: 0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.510000
Class: Highly soluble

SilicosIT
LogS: -2.79
Solubility(mg/ml): 0.355000
Solubility(mol/l): 0.001620
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.16

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: 2.26

76678900

[O-]C(=O)[C@H]1CNC(=O)c2c1[nH]c1c2cncn1

Physiochemical Properties

Formula: C10H7N4O3
Mol.Weight: 231.19
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 1
H-bond acceptors: 5
H-bond donors: 2
MR: 58.29
TPSA: 110.80

Lipophilicity

ILOGP: 0.45
XLOGP3: -0.75
WLOGP: -1.85

MLOGP:-0.51
Silicos ITLogP: 0.56
Consensus LogP:-0.42

Water solubility

ESOL
LogS: -1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.074700
Class: Very soluble

Ali
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.079500
Class: Very soluble

SilicosIT
LogS: -2.46
Solubility(mg/ml): 0.802000
Solubility(mol/l): 0.003470
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: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61

82363600

[O-]C(=O)[C@@H]([NH3+])Cc1c(C)n2c([nH]1)ncc2C

Physiochemical Properties

Formula: C10H14N4O2
Mol.Weight: 222.24
Heavy atoms: 16
Aromatic heavy atoms:8
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 57.85
TPSA: 100.86

Lipophilicity

ILOGP: 1.00
XLOGP3: -1.52
WLOGP: -1.82

MLOGP:-3.94
Silicos ITLogP: 0.43
Consensus LogP:-1.17

Water solubility

ESOL
LogS: -0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.370000
Class: Very soluble

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

SilicosIT
LogS: -1.55
Solubility(mg/ml): 6.320000
Solubility(mol/l): 0.028400
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: -8.73

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: 2.90

39121628

CCOC(=O)c1cccc(c1)NS(=O)(=O)N

Physiochemical Properties

Formula: C9H12N2O4S
Mol.Weight: 244.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 58.70
TPSA: 106.87

Lipophilicity

ILOGP: 1.37
XLOGP3: 1.12
WLOGP: 1.37

MLOGP:1.01
Silicos ITLogP: -0.54
Consensus LogP:0.87

Water solubility

ESOL
LogS: -2.01
Solubility(mg/ml): 2.400000
Solubility(mol/l): 0.009830
Class: Soluble

Ali
LogS: -2.96
Solubility(mg/ml): 0.269000
Solubility(mol/l): 0.001100
Class: Soluble

SilicosIT
LogS: -2.50
Solubility(mg/ml): 0.767000
Solubility(mol/l): 0.003140
Class: Soluble

Phyarmacokinetics

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

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

76684332

[O-]C(=O)[C@H]([C@H](c1cc2c([nH]1)cccc2F)O)[NH3+]

Physiochemical Properties

Formula: C11H11FN2O3
Mol.Weight: 238.22
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 57.79
TPSA: 103.79

Lipophilicity

ILOGP: 0.89
XLOGP3: -2.26
WLOGP: -1.20

MLOGP:-3.55
Silicos ITLogP: 1.18
Consensus LogP:-0.99

Water solubility

ESOL
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.819000
Class: Very soluble

Ali
LogS: 0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.120000
Class: Highly soluble

SilicosIT
LogS: -2.11
Solubility(mg/ml): 1.860000
Solubility(mol/l): 0.007820
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: -9.36

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: 2.87

83353101

[NH3+][C@@H](C(=O)NCc1cncnc1)CC(=O)[O-]

Physiochemical Properties

Formula: C9H12N4O3
Mol.Weight: 224.22
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 53.02
TPSA: 122.65

Lipophilicity

ILOGP: 0.38
XLOGP3: -4.34
WLOGP: -3.31

MLOGP:-5.54
Silicos ITLogP: -0.63
Consensus LogP:-2.69

Water solubility

ESOL
LogS: 1.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.53
Solubility(mg/ml): 6.560000
Solubility(mol/l): 0.029200
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: -10.75

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13

83333653

[NH3+]C[C@H](c1ccc2c(n1)cc(cc2)F)C(=O)[O-]

Physiochemical Properties

Formula: C12H11FN2O2
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 60.08
TPSA: 80.66

Lipophilicity

ILOGP: 1.62
XLOGP3: -1.40
WLOGP: -0.13

MLOGP:-2.48
Silicos ITLogP: 1.89
Consensus LogP:-0.10

Water solubility

ESOL
LogS: -0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.225000
Class: Very soluble

Ali
LogS: 0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.610000
Class: Highly soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.082200
Solubility(mol/l): 0.000351
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: -8.72

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: 2.46

20230398

CC(=O)N(c1ccc(cc1)Cl)CCC(=O)[O-]

Physiochemical Properties

Formula: C11H11ClNO3
Mol.Weight: 240.66
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 0
MR: 60.11
TPSA: 60.44

Lipophilicity

ILOGP: 1.80
XLOGP3: 1.41
WLOGP: 0.83

MLOGP:1.98
Silicos ITLogP: 1.61
Consensus LogP:1.53

Water solubility

ESOL
LogS: -2.17
Solubility(mg/ml): 1.630000
Solubility(mol/l): 0.006790
Class: Soluble

Ali
LogS: -2.28
Solubility(mg/ml): 1.250000
Solubility(mol/l): 0.005200
Class: Soluble

SilicosIT
LogS: -2.88
Solubility(mg/ml): 0.320000
Solubility(mol/l): 0.001330
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: -6.77

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: 1.48

62059

[O-]C(=O)CCC(=O)Nc1ccccc1C(=O)[O-]

Physiochemical Properties

Formula: C11H9NO5
Mol.Weight: 235.19
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.18
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 1
MR: 55.22
TPSA: 109.36

Lipophilicity

ILOGP: 0.85
XLOGP3: 1.31
WLOGP: -1.67

MLOGP:0.79
Silicos ITLogP: 0.51
Consensus LogP:0.36

Water solubility

ESOL
LogS: -1.99
Solubility(mg/ml): 2.410000
Solubility(mol/l): 0.010300
Class: Very soluble

Ali
LogS: -3.21
Solubility(mg/ml): 0.146000
Solubility(mol/l): 0.000621
Class: Soluble

SilicosIT
LogS: -1.96
Solubility(mg/ml): 2.570000
Solubility(mol/l): 0.010900
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: -6.80

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.55

77010949

OCc1cn(c2c1cc(OC)cc2)[C@H](C(=O)[O-])C

Physiochemical Properties

Formula: C13H14NO4
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 65.26
TPSA: 74.52

Lipophilicity

ILOGP: 1.76
XLOGP3: 1.18
WLOGP: 0.30

MLOGP:0.54
Silicos ITLogP: 1.26
Consensus LogP:1.01

Water solubility

ESOL
LogS: -2.23
Solubility(mg/ml): 1.470000
Solubility(mol/l): 0.005910
Class: Soluble

Ali
LogS: -2.34
Solubility(mg/ml): 1.130000
Solubility(mol/l): 0.004560
Class: Soluble

SilicosIT
LogS: -2.23
Solubility(mg/ml): 1.460000
Solubility(mol/l): 0.005870
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: -6.98

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: 2.36

83020299

CC[C@@H](c1cn2c([nH]1)ncc2C)CC(=O)[O-]

Physiochemical Properties

Formula: C11H14N3O2
Mol.Weight: 220.25
Heavy atoms: 16
Aromatic heavy atoms:8
Fraction Csp3: 0.45
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 58.53
TPSA: 73.22

Lipophilicity

ILOGP: 1.68
XLOGP3: 1.85
WLOGP: 0.60

MLOGP:0.84
Silicos ITLogP: 1.50
Consensus LogP:1.29

Water solubility

ESOL
LogS: -2.48
Solubility(mg/ml): 0.734000
Solubility(mol/l): 0.003330
Class: Soluble

Ali
LogS: -3.01
Solubility(mg/ml): 0.216000
Solubility(mol/l): 0.000980
Class: Soluble

SilicosIT
LogS: -2.31
Solubility(mg/ml): 1.080000
Solubility(mol/l): 0.004900
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: -6.33

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: 2.79

82741368

[O-]C(=O)[C@H](Nc1nn2c([nH]1)nc1c2cccc1)C

Physiochemical Properties

Formula: C11H10N5O2
Mol.Weight: 244.23
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 63.59
TPSA: 98.14

Lipophilicity

ILOGP: 0.98
XLOGP3: 1.88
WLOGP: -0.43

MLOGP:-1.16
Silicos ITLogP: 0.06
Consensus LogP:0.26

Water solubility

ESOL
LogS: -2.83
Solubility(mg/ml): 0.358000
Solubility(mol/l): 0.001470
Class: Soluble

Ali
LogS: -3.56
Solubility(mg/ml): 0.066800
Solubility(mol/l): 0.000274
Class: Soluble

SilicosIT
LogS: -2.47
Solubility(mg/ml): 0.833000
Solubility(mol/l): 0.003410
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.45

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.83

82961227

[O-]C(=O)C[C@H](C(=O)NCc1cccs1)[NH3+]

Physiochemical Properties

Formula: C9H12N2O3S
Mol.Weight: 228.27
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 55.31
TPSA: 125.11

Lipophilicity

ILOGP: 0.89
XLOGP3: -2.91
WLOGP: -2.04

MLOGP:-4.29
Silicos ITLogP: 1.04
Consensus LogP:-1.46

Water solubility

ESOL
LogS: 0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.340000
Class: Highly soluble

Ali
LogS: 0.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.940000
Class: Highly soluble

SilicosIT
LogS: -1.55
Solubility(mg/ml): 6.460000
Solubility(mol/l): 0.028300
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.76

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: 2.43

39135800

O=C(c1cccc(c1O)F)NC(C(=O)[O-])(C)C

Physiochemical Properties

Formula: C11H11FNO4
Mol.Weight: 240.21
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 55.71
TPSA: 89.46

Lipophilicity

ILOGP: 1.49
XLOGP3: 1.68
WLOGP: 0.21

MLOGP:1.28
Silicos ITLogP: 1.06
Consensus LogP:1.15

Water solubility

ESOL
LogS: -2.38
Solubility(mg/ml): 0.990000
Solubility(mol/l): 0.004120
Class: Soluble

Ali
LogS: -3.17
Solubility(mg/ml): 0.161000
Solubility(mol/l): 0.000671
Class: Soluble

SilicosIT
LogS: -2.31
Solubility(mg/ml): 1.190000
Solubility(mol/l): 0.004940
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: -6.57

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: 1.56

33468947

CC(c1nnc2n1nc(s2)CCC(=O)[O-])C

Physiochemical Properties

Formula: C9H11N4O2S
Mol.Weight: 239.27
Heavy atoms: 16
Aromatic heavy atoms:8
Fraction Csp3: 0.56
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 57.65
TPSA: 111.45

Lipophilicity

ILOGP: 1.83
XLOGP3: 1.22
WLOGP: -0.01

MLOGP:1.06
Silicos ITLogP: 1.59
Consensus LogP:1.14

Water solubility

ESOL
LogS: -2.20
Solubility(mg/ml): 1.520000
Solubility(mol/l): 0.006340
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.166000
Solubility(mol/l): 0.000696
Class: Soluble

SilicosIT
LogS: -1.62
Solubility(mg/ml): 5.700000
Solubility(mol/l): 0.023800
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: -6.89

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: 3.36

83365523

[O-]C(=O)C[C@@H]([NH3+])C(=O)NCc1cccnc1N

Physiochemical Properties

Formula: C10H14N4O3
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 59.63
TPSA: 135.78

Lipophilicity

ILOGP: 0.28
XLOGP3: -3.49
WLOGP: -3.11

MLOGP:-4.97
Silicos ITLogP: -0.81
Consensus LogP:-2.42

Water solubility

ESOL
LogS: 1.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.55
Solubility(mg/ml): 6.760000
Solubility(mol/l): 0.028400
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: -10.23

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.31

40911688

O=C(NC(C(=O)[O-])(C)C)Nc1cccnc1

Physiochemical Properties

Formula: C10H12N3O3
Mol.Weight: 222.22
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 56.03
TPSA: 94.15

Lipophilicity

ILOGP: 1.28
XLOGP3: 0.04
WLOGP: -0.46

MLOGP:-0.08
Silicos ITLogP: -0.21
Consensus LogP:0.11

Water solubility

ESOL
LogS: -1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.064500
Class: Very soluble

Ali
LogS: -1.57
Solubility(mg/ml): 5.980000
Solubility(mol/l): 0.026900
Class: Very soluble

SilicosIT
LogS: -2.28
Solubility(mg/ml): 1.160000
Solubility(mol/l): 0.005220
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: -7.63

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.11

76678061

[O-]C(=O)[C@H]1CNC(=O)c2c1[nH]c1c2cccn1

Physiochemical Properties

Formula: C11H8N3O3
Mol.Weight: 230.20
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 2
MR: 60.49
TPSA: 97.91

Lipophilicity

ILOGP: 0.56
XLOGP3: -0.10
WLOGP: -1.24

MLOGP:0.18
Silicos ITLogP: 1.07
Consensus LogP:0.09

Water solubility

ESOL
LogS: -1.53
Solubility(mg/ml): 6.790000
Solubility(mol/l): 0.029500
Class: Very soluble

Ali
LogS: -1.50
Solubility(mg/ml): 7.220000
Solubility(mol/l): 0.031400
Class: Very soluble

SilicosIT
LogS: -2.83
Solubility(mg/ml): 0.339000
Solubility(mol/l): 0.001470
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.78

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58

117183

N#Cc1ccsc1NC(=O)CCC(=O)[O-]

Physiochemical Properties

Formula: C9H7N2O3S
Mol.Weight: 223.23
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.22
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 52.79
TPSA: 121.26

Lipophilicity

ILOGP: 1.24
XLOGP3: 0.81
WLOGP: -0.10

MLOGP:-0.42
Silicos ITLogP: 1.71
Consensus LogP:0.65

Water solubility

ESOL
LogS: -1.65
Solubility(mg/ml): 4.990000
Solubility(mol/l): 0.022300
Class: Very soluble

Ali
LogS: -2.94
Solubility(mg/ml): 0.257000
Solubility(mol/l): 0.001150
Class: Soluble

SilicosIT
LogS: -1.94
Solubility(mg/ml): 2.540000
Solubility(mol/l): 0.011400
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.09

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: 2.35

33466386

[O-]C(=O)CCc1sc2n(n1)c(nn2)C1CC1

Physiochemical Properties

Formula: C9H9N4O2S
Mol.Weight: 237.26
Heavy atoms: 16
Aromatic heavy atoms:8
Fraction Csp3: 0.56
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 55.53
TPSA: 111.45

Lipophilicity

ILOGP: 1.61
XLOGP3: 0.63
WLOGP: -0.32

MLOGP:1.06
Silicos ITLogP: 1.57
Consensus LogP:0.91

Water solubility

ESOL
LogS: -1.81
Solubility(mg/ml): 3.640000
Solubility(mol/l): 0.015300
Class: Very soluble

Ali
LogS: -2.55
Solubility(mg/ml): 0.676000
Solubility(mol/l): 0.002850
Class: Soluble

SilicosIT
LogS: -1.40
Solubility(mg/ml): 9.450000
Solubility(mol/l): 0.039800
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: -7.30

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: 3.31

82539369

[NH3+][C@@H](C(=O)NCc1ccncc1)CC(=O)[O-]

Physiochemical Properties

Formula: C10H13N3O3
Mol.Weight: 223.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 55.23
TPSA: 109.76

Lipophilicity

ILOGP: 0.64
XLOGP3: -3.69
WLOGP: -2.70

MLOGP:-4.84
Silicos ITLogP: -0.13
Consensus LogP:-2.14

Water solubility

ESOL
LogS: 1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.91
Solubility(mg/ml): 2.770000
Solubility(mol/l): 0.012400
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: -10.28

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: 2.01

122956

CC[C@H](C(=O)[O-])Nc1ncnc2c1cc(C)cc2

Physiochemical Properties

Formula: C13H14N3O2
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 68.06
TPSA: 77.94

Lipophilicity

ILOGP: 2.28
XLOGP3: 2.75
WLOGP: 0.69

MLOGP:-0.63
Silicos ITLogP: 1.86
Consensus LogP:1.39

Water solubility

ESOL
LogS: -3.23
Solubility(mg/ml): 0.142000
Solubility(mol/l): 0.000583
Class: Soluble

Ali
LogS: -4.04
Solubility(mg/ml): 0.022200
Solubility(mol/l): 0.000091
Class: Moderately soluble

SilicosIT
LogS: -3.99
Solubility(mg/ml): 0.025100
Solubility(mol/l): 0.000103
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.84

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: 2.35

40733

O=C(N[C@H](C(=O)[O-])C)COc1cccc(c1)C

Physiochemical Properties

Formula: C12H14NO4
Mol.Weight: 236.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 59.96
TPSA: 78.46

Lipophilicity

ILOGP: 1.81
XLOGP3: 1.53
WLOGP: -0.37

MLOGP:0.89
Silicos ITLogP: 1.30
Consensus LogP:1.03

Water solubility

ESOL
LogS: -2.13
Solubility(mg/ml): 1.740000
Solubility(mol/l): 0.007350
Class: Soluble

Ali
LogS: -2.79
Solubility(mg/ml): 0.386000
Solubility(mol/l): 0.001630
Class: Soluble

SilicosIT
LogS: -2.75
Solubility(mg/ml): 0.423000
Solubility(mol/l): 0.001790
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: -6.65

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: 2.17

83040704

[NH3+]C[C@@H](c1cn2c(o1)ncc2C)CC(=O)[O-]

Physiochemical Properties

Formula: C10H13N3O3
Mol.Weight: 223.23
Heavy atoms: 16
Aromatic heavy atoms:8
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 55.61
TPSA: 98.21

Lipophilicity

ILOGP: 1.45
XLOGP3: -1.99
WLOGP: -1.30

MLOGP:-3.94
Silicos ITLogP: 0.17
Consensus LogP:-1.12

Water solubility

ESOL
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.839000
Class: Very soluble

Ali
LogS: 0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.830000
Class: Highly soluble

SilicosIT
LogS: -1.57
Solubility(mg/ml): 6.050000
Solubility(mol/l): 0.027100
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: -9.07

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: 3.42

96265409

COc1ccc2c(c1)ncnc2N[C@@H](C(=O)[O-])C

Physiochemical Properties

Formula: C12H12N3O3
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 64.78
TPSA: 87.17

Lipophilicity

ILOGP: 1.84
XLOGP3: 1.83
WLOGP: 0.00

MLOGP:-1.45
Silicos ITLogP: 1.04
Consensus LogP:0.65

Water solubility

ESOL
LogS: -2.67
Solubility(mg/ml): 0.530000
Solubility(mol/l): 0.002150
Class: Soluble

Ali
LogS: -3.28
Solubility(mg/ml): 0.129000
Solubility(mol/l): 0.000524
Class: Soluble

SilicosIT
LogS: -3.32
Solubility(mg/ml): 0.117000
Solubility(mol/l): 0.000475
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: -6.50

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40

75973780

N#CCc1nc2c(n1[C@H](C(=O)[O-])C)ccc(c2)F

Physiochemical Properties

Formula: C12H9FN3O2
Mol.Weight: 246.22
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 0
MR: 59.92
TPSA: 81.74

Lipophilicity

ILOGP: 1.22
XLOGP3: 1.33
WLOGP: 0.97

MLOGP:1.00
Silicos ITLogP: 1.61
Consensus LogP:1.23

Water solubility

ESOL
LogS: -2.38
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004200
Class: Soluble

Ali
LogS: -2.65
Solubility(mg/ml): 0.554000
Solubility(mol/l): 0.002250
Class: Soluble

SilicosIT
LogS: -2.67
Solubility(mg/ml): 0.525000
Solubility(mol/l): 0.002130
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: -6.86

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: 2.72

83009790

[NH3+]C[C@@H](c1ccn2c(c1)ncc2C)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: 1
MR: 58.53
TPSA: 85.07

Lipophilicity

ILOGP: 1.43
XLOGP3: -1.56
WLOGP: -1.28

MLOGP:-3.55
Silicos ITLogP: 0.40
Consensus LogP:-0.91

Water solubility

ESOL
LogS: -0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.368000
Class: Very soluble

Ali
LogS: 0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.910000
Class: Highly soluble

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.470000
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: -8.74

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33

82893886

[O-]C(=O)C[C@@H]([NH3+])c1cn2c([nH]1)ncc2

Physiochemical Properties

Formula: C8H10N4O2
Mol.Weight: 194.19
Heavy atoms: 14
Aromatic heavy atoms:8
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 47.92
TPSA: 100.86

Lipophilicity

ILOGP: 1.00
XLOGP3: -2.88
WLOGP: -2.24

MLOGP:-4.56
Silicos ITLogP: -0.51
Consensus LogP:-1.84

Water solubility

ESOL
LogS: 0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.510000
Class: Highly soluble

Ali
LogS: 1.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.171000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.53

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.60

36150159

CCCc1nnc2n1nc(s2)CCC(=O)[O-]

Physiochemical Properties

Formula: C9H11N4O2S
Mol.Weight: 239.27
Heavy atoms: 16
Aromatic heavy atoms:8
Fraction Csp3: 0.56
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 57.65
TPSA: 111.45

Lipophilicity

ILOGP: 1.79
XLOGP3: 1.24
WLOGP: -0.18

MLOGP:1.06
Silicos ITLogP: 1.76
Consensus LogP:1.14

Water solubility

ESOL
LogS: -2.14
Solubility(mg/ml): 1.710000
Solubility(mol/l): 0.007170
Class: Soluble

Ali
LogS: -3.18
Solubility(mg/ml): 0.159000
Solubility(mol/l): 0.000663
Class: Soluble

SilicosIT
LogS: -2.00
Solubility(mg/ml): 2.410000
Solubility(mol/l): 0.010100
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.88

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.37

60885045

CCNC(=O)CNC(=O)c1cn2c(n1)nccc2

Physiochemical Properties

Formula: C11H13N5O2
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 63.41
TPSA: 88.39

Lipophilicity

ILOGP: 1.76
XLOGP3: 0.44
WLOGP: -0.40

MLOGP:-0.62
Silicos ITLogP: -0.26
Consensus LogP:0.18

Water solubility

ESOL
LogS: -1.62
Solubility(mg/ml): 5.870000
Solubility(mol/l): 0.023800
Class: Very soluble

Ali
LogS: -1.86
Solubility(mg/ml): 3.380000
Solubility(mol/l): 0.013700
Class: Very soluble

SilicosIT
LogS: -2.92
Solubility(mg/ml): 0.299000
Solubility(mol/l): 0.001210
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: -7.50

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: 2.13

83051222

[O-]C(=O)[C@H](Cc1[nH]c2n(c1C)cc(n2)C)[NH3+]

Physiochemical Properties

Formula: C10H14N4O2
Mol.Weight: 222.24
Heavy atoms: 16
Aromatic heavy atoms:8
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 57.85
TPSA: 100.86

Lipophilicity

ILOGP: 1.26
XLOGP3: -1.52
WLOGP: -1.82

MLOGP:-3.94
Silicos ITLogP: 0.43
Consensus LogP:-1.12

Water solubility

ESOL
LogS: -0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.370000
Class: Very soluble

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

SilicosIT
LogS: -1.55
Solubility(mg/ml): 6.320000
Solubility(mol/l): 0.028400
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: -8.73

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: 2.89

40500327

[O-]C(=O)CN1C=Nc2c(S1(=O)=O)cccc2

Physiochemical Properties

Formula: C9H7N2O4S
Mol.Weight: 239.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.11
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 0
MR: 61.40
TPSA: 98.25

Lipophilicity

ILOGP: 1.00
XLOGP3: 0.17
WLOGP: -0.58

MLOGP:0.13
Silicos ITLogP: -0.01
Consensus LogP:0.14

Water solubility

ESOL
LogS: -1.58
Solubility(mg/ml): 6.350000
Solubility(mol/l): 0.026600
Class: Very soluble

Ali
LogS: -1.79
Solubility(mg/ml): 3.870000
Solubility(mol/l): 0.016200
Class: Very soluble

SilicosIT
LogS: -1.53
Solubility(mg/ml): 7.040000
Solubility(mol/l): 0.029400
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: -7.64

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.14

83370863

O=C(Nc1cnc(c(c1)C)Cl)CCC(=O)[O-]

Physiochemical Properties

Formula: C10H10ClN2O3
Mol.Weight: 241.65
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 57.97
TPSA: 82.12

Lipophilicity

ILOGP: 1.22
XLOGP3: 0.79
WLOGP: 0.32

MLOGP:0.48
Silicos ITLogP: 1.66
Consensus LogP:0.90

Water solubility

ESOL
LogS: -1.78
Solubility(mg/ml): 3.980000
Solubility(mol/l): 0.016500
Class: Very soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.940000
Solubility(mol/l): 0.008030
Class: Soluble

SilicosIT
LogS: -3.22
Solubility(mg/ml): 0.146000
Solubility(mol/l): 0.000604
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: -7.21

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: 2.01

83051209

[O-]C(=O)C[C@@H]([NH3+])c1c(C)n2c([nH]1)ncc2C

Physiochemical Properties

Formula: C10H14N4O2
Mol.Weight: 222.24
Heavy atoms: 16
Aromatic heavy atoms:8
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 57.85
TPSA: 100.86

Lipophilicity

ILOGP: 1.10
XLOGP3: -2.08
WLOGP: -1.62

MLOGP:-3.94
Silicos ITLogP: 0.43
Consensus LogP:-1.22

Water solubility

ESOL
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.833000
Class: Very soluble

Ali
LogS: 0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.080000
Class: Highly soluble

SilicosIT
LogS: -1.55
Solubility(mg/ml): 6.320000
Solubility(mol/l): 0.028400
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: -9.13

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: 2.94

82548335

[O-]C(=O)C[C@H](C(=O)Nc1ccc(c(c1)C)C)[NH3+]

Physiochemical Properties

Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 64.10
TPSA: 96.87

Lipophilicity

ILOGP: 0.93
XLOGP3: -1.56
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.72

Water solubility

ESOL
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.558000
Class: Very soluble

Ali
LogS: 0.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.080000
Class: Highly soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.531000
Solubility(mol/l): 0.002250
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 2.15

34084850

O=C(c1noc(c1)CC(=O)[O-])c1ccc(cc1)C

Physiochemical Properties

Formula: C13H10NO4
Mol.Weight: 244.22
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 60.95
TPSA: 83.23

Lipophilicity

ILOGP: 1.48
XLOGP3: 1.91
WLOGP: 0.51

MLOGP:0.70
Silicos ITLogP: 2.50
Consensus LogP:1.42

Water solubility

ESOL
LogS: -2.75
Solubility(mg/ml): 0.439000
Solubility(mol/l): 0.001800
Class: Soluble

Ali
LogS: -3.28
Solubility(mg/ml): 0.128000
Solubility(mol/l): 0.000524
Class: Soluble

SilicosIT
LogS: -3.88
Solubility(mg/ml): 0.032500
Solubility(mol/l): 0.000133
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: -6.43

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: 2.78

36157419

[O-]C(=O)CCC(=O)Nc1cccc(c1C#N)F

Physiochemical Properties

Formula: C11H8FN2O3
Mol.Weight: 235.19
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 54.87
TPSA: 93.02

Lipophilicity

ILOGP: 1.25
XLOGP3: 0.90
WLOGP: 0.40

MLOGP:0.93
Silicos ITLogP: 1.51
Consensus LogP:1.00

Water solubility

ESOL
LogS: -1.80
Solubility(mg/ml): 3.760000
Solubility(mol/l): 0.016000
Class: Very soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.857000
Solubility(mol/l): 0.003640
Class: Soluble

SilicosIT
LogS: -2.95
Solubility(mg/ml): 0.261000
Solubility(mol/l): 0.001110
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: -7.10

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: 1.85

34084844

O=C(c1noc(c1)CC(=O)[O-])c1ccc(cc1)F

Physiochemical Properties

Formula: C12H7FNO4
Mol.Weight: 248.19
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 0
MR: 55.94
TPSA: 83.23

Lipophilicity

ILOGP: 1.81
XLOGP3: 1.64
WLOGP: 0.76

MLOGP:0.84
Silicos ITLogP: 2.42
Consensus LogP:1.49

Water solubility

ESOL
LogS: -2.60
Solubility(mg/ml): 0.623000
Solubility(mol/l): 0.002510
Class: Soluble

Ali
LogS: -3.00
Solubility(mg/ml): 0.248000
Solubility(mol/l): 0.000998
Class: Soluble

SilicosIT
LogS: -3.77
Solubility(mg/ml): 0.042300
Solubility(mol/l): 0.000171
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: -6.65

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: 2.66

37657338

CC(S(=O)(=O)N(CC(=O)[O-])C)C

Physiochemical Properties

Formula: C6H12NO4S
Mol.Weight: 194.23
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 42.65
TPSA: 85.89

Lipophilicity

ILOGP: 0.75
XLOGP3: -0.09
WLOGP: -0.51

MLOGP:-0.68
Silicos ITLogP: -1.20
Consensus LogP:-0.35

Water solubility

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

Ali
LogS: -1.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.054800
Class: Very soluble

SilicosIT
LogS: -0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.733000
Class: Soluble

Phyarmacokinetics

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

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44

22210146

Fc1ccc(c(c1)NS(=O)(=O)C)C(=O)[O-]

Physiochemical Properties

Formula: C8H7FNO4S
Mol.Weight: 232.21
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.12
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 49.69
TPSA: 94.68

Lipophilicity

ILOGP: 0.65
XLOGP3: 1.07
WLOGP: 0.87

MLOGP:-0.40
Silicos ITLogP: 0.23
Consensus LogP:0.49

Water solubility

ESOL
LogS: -2.05
Solubility(mg/ml): 2.060000
Solubility(mol/l): 0.008880
Class: Soluble

Ali
LogS: -2.65
Solubility(mg/ml): 0.520000
Solubility(mol/l): 0.002240
Class: Soluble

SilicosIT
LogS: -2.42
Solubility(mg/ml): 0.879000
Solubility(mol/l): 0.003780
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: -6.96

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.86

83365567

[O-]C(=O)CCC(=O)Nc1sc(cc1C#N)C

Physiochemical Properties

Formula: C10H9N2O3S
Mol.Weight: 237.26
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 57.76
TPSA: 121.26

Lipophilicity

ILOGP: 1.17
XLOGP3: 1.21
WLOGP: 0.21

MLOGP:-0.12
Silicos ITLogP: 2.21
Consensus LogP:0.93

Water solubility

ESOL
LogS: -1.97
Solubility(mg/ml): 2.520000
Solubility(mol/l): 0.010600
Class: Very soluble

Ali
LogS: -3.35
Solubility(mg/ml): 0.105000
Solubility(mol/l): 0.000443
Class: Soluble

SilicosIT
LogS: -2.33
Solubility(mg/ml): 1.110000
Solubility(mol/l): 0.004670
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: -6.89

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: 2.48

5258825

O=C(C[C@H]([NH+](C)C)C(=O)[O-])Nc1cccnc1

Physiochemical Properties

Formula: C11H15N3O3
Mol.Weight: 237.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 61.76
TPSA: 86.56

Lipophilicity

ILOGP: 1.46
XLOGP3: -2.65
WLOGP: -2.52

MLOGP:-4.28
Silicos ITLogP: -0.13
Consensus LogP:-1.62

Water solubility

ESOL
LogS: 0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.110000
Class: Highly soluble

Ali
LogS: 1.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.97
Solubility(mg/ml): 2.540000
Solubility(mol/l): 0.010700
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.63

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: 2.51

27847322

[NH3+]C[C@@H](c1c[nH]c2c1ccc(c2)Cl)C(=O)[O-]

Physiochemical Properties

Formula: C11H11ClN2O2
Mol.Weight: 238.67
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 61.68
TPSA: 83.56

Lipophilicity

ILOGP: 1.37
XLOGP3: -1.05
WLOGP: -0.10

MLOGP:-2.58
Silicos ITLogP: 2.17
Consensus LogP:-0.04

Water solubility

ESOL
LogS: -0.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.133000
Class: Very soluble

Ali
LogS: -0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.608000
Class: Very soluble

SilicosIT
LogS: -3.37
Solubility(mg/ml): 0.101000
Solubility(mol/l): 0.000423
Class: Soluble

Phyarmacokinetics

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

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: 2.23

57525601

[O-]C(=O)C[C@@H](COc1ccc2c(c1)CCC2)[NH3+]

Physiochemical Properties

Formula: C13H17NO3
Mol.Weight: 235.28
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 63.77
TPSA: 77.00

Lipophilicity

ILOGP: 1.72
XLOGP3: -0.93
WLOGP: -0.70

MLOGP:-2.41
Silicos ITLogP: 2.00
Consensus LogP:-0.06

Water solubility

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

Ali
LogS: -0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.626000
Class: Very soluble

SilicosIT
LogS: -2.85
Solubility(mg/ml): 0.334000
Solubility(mol/l): 0.001420
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: -8.40

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

36150161

COCc1nnc2n1nc(s2)CCC(=O)[O-]

Physiochemical Properties

Formula: C8H9N4O3S
Mol.Weight: 241.25
Heavy atoms: 16
Aromatic heavy atoms:8
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 0
MR: 53.93
TPSA: 120.68

Lipophilicity

ILOGP: 1.51
XLOGP3: -0.26
WLOGP: -1.14

MLOGP:-0.06
Silicos ITLogP: 1.00
Consensus LogP:0.21

Water solubility

ESOL
LogS: -1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.061400
Class: Very soluble

Ali
LogS: -1.82
Solubility(mg/ml): 3.690000
Solubility(mol/l): 0.015300
Class: Very soluble

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

Phyarmacokinetics

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

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.27

82312175

[O-]C(=O)CCSc1[nH]nc(n1)c1ccccc1

Physiochemical Properties

Formula: C11H10N3O2S
Mol.Weight: 248.28
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 62.98
TPSA: 107.00

Lipophilicity

ILOGP: 1.10
XLOGP3: 1.99
WLOGP: 0.70

MLOGP:1.17
Silicos ITLogP: 2.16
Consensus LogP:1.42

Water solubility

ESOL
LogS: -2.78
Solubility(mg/ml): 0.410000
Solubility(mol/l): 0.001650
Class: Soluble

Ali
LogS: -3.86
Solubility(mg/ml): 0.034000
Solubility(mol/l): 0.000137
Class: Soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.052000
Solubility(mol/l): 0.000209
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.40

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.53

8700664

COc1cc(cc(c1)OC)[C@@H]([C@@H](C(=O)[O-])O)[NH3+]

Physiochemical Properties

Formula: C11H15NO5
Mol.Weight: 241.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 58.96
TPSA: 106.46

Lipophilicity

ILOGP: 1.36
XLOGP3: -2.58
WLOGP: -2.23

MLOGP:-3.94
Silicos ITLogP: 0.22
Consensus LogP:-1.44

Water solubility

ESOL
LogS: 0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.280000
Class: Highly soluble

Ali
LogS: 0.89
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.770000
Class: Highly soluble

SilicosIT
LogS: -1.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.063500
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.60

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: 2.59

83020254

[O-]C(=O)[C@H](Cc1c(C)n2c([nH]1)ncc2C)C

Physiochemical Properties

Formula: C11H14N3O2
Mol.Weight: 220.25
Heavy atoms: 16
Aromatic heavy atoms:8
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 58.69
TPSA: 73.22

Lipophilicity

ILOGP: 1.72
XLOGP3: 2.14
WLOGP: 0.21

MLOGP:0.84
Silicos ITLogP: 1.63
Consensus LogP:1.31

Water solubility

ESOL
LogS: -2.73
Solubility(mg/ml): 0.414000
Solubility(mol/l): 0.001880
Class: Soluble

Ali
LogS: -3.31
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000490
Class: Soluble

SilicosIT
LogS: -2.29
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.005110
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: -6.12

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: 2.88

82309511

[O-]C(=O)[C@H]([C@H](Cc1cccc2c1cccc2)[NH3+])O

Physiochemical Properties

Formula: C14H15NO3
Mol.Weight: 245.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 68.29
TPSA: 88.00

Lipophilicity

ILOGP: 1.24
XLOGP3: -0.78
WLOGP: -0.90

MLOGP:-2.23
Silicos ITLogP: 1.60
Consensus LogP:-0.21

Water solubility

ESOL
LogS: -1.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.096300
Class: Very soluble

Ali
LogS: -0.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.257000
Class: Very soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.234000
Solubility(mol/l): 0.000953
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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.28

8700604

[O-]C(=O)[C@H]([C@H](c1cccc(c1)C(F)(F)F)[NH3+])O

Physiochemical Properties

Formula: C10H10F3NO3
Mol.Weight: 249.19
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 50.98
TPSA: 88.00

Lipophilicity

ILOGP: 0.81
XLOGP3: -1.64
WLOGP: -0.07

MLOGP:-2.43
Silicos ITLogP: 1.22
Consensus LogP:-0.42

Water solubility

ESOL
LogS: -0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.448000
Class: Very soluble

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

SilicosIT
LogS: -1.83
Solubility(mg/ml): 3.720000
Solubility(mol/l): 0.014900
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.98

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46

76161220

[O-]C(=O)[C@@H](Cc1nc2c(n1C)ccc(c2)O)N

Physiochemical Properties

Formula: C11H12N3O3
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 60.13
TPSA: 104.20

Lipophilicity

ILOGP: 0.73
XLOGP3: -2.21
WLOGP: -1.10

MLOGP:-2.36
Silicos ITLogP: -0.03
Consensus LogP:-0.99

Water solubility

ESOL
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.806000
Class: Very soluble

Ali
LogS: 0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.580000
Class: Highly soluble

SilicosIT
LogS: -1.37
Solubility(mg/ml): 9.920000
Solubility(mol/l): 0.042400
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.30

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: 2.47

19965597

[O-]C(=O)[C@@H]1Cc2c(N1S(=O)(=O)N)cccc2

Physiochemical Properties

Formula: C9H9N2O4S
Mol.Weight: 241.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 1
MR: 57.94
TPSA: 111.91

Lipophilicity

ILOGP: 0.51
XLOGP3: 0.06
WLOGP: -0.93

MLOGP:0.35
Silicos ITLogP: -1.36
Consensus LogP:-0.28

Water solubility

ESOL
LogS: -1.52
Solubility(mg/ml): 7.300000
Solubility(mol/l): 0.030300
Class: Very soluble

Ali
LogS: -1.96
Solubility(mg/ml): 2.620000
Solubility(mol/l): 0.010900
Class: Very soluble

SilicosIT
LogS: -1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.099800
Class: Soluble

Phyarmacokinetics

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

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.59

57535487

[O-]C(=O)C[C@H](COc1cccc2c1nccc2)[NH3+]

Physiochemical Properties

Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 66.45
TPSA: 89.89

Lipophilicity

ILOGP: 1.45
XLOGP3: -1.77
WLOGP: -0.64

MLOGP:-3.18
Silicos ITLogP: 1.38
Consensus LogP:-0.55

Water solubility

ESOL
LogS: -0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.465000
Class: Very soluble

Ali
LogS: 0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.500000
Class: Highly soluble

SilicosIT
LogS: -3.32
Solubility(mg/ml): 0.118000
Solubility(mol/l): 0.000479
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.06

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61

74039004

COc1ccc(cc1[C@@H](NS(=O)(=O)N)C)C

Physiochemical Properties

Formula: C10H16N2O3S
Mol.Weight: 244.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 62.15
TPSA: 89.80

Lipophilicity

ILOGP: 1.06
XLOGP3: 0.89
WLOGP: 1.61

MLOGP:1.13
Silicos ITLogP: 0.21
Consensus LogP:0.98

Water solubility

ESOL
LogS: -1.93
Solubility(mg/ml): 2.880000
Solubility(mol/l): 0.011800
Class: Very soluble

Ali
LogS: -2.36
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004360
Class: Soluble

SilicosIT
LogS: -2.97
Solubility(mg/ml): 0.261000
Solubility(mol/l): 0.001070
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: 2.43

37757076

[O-]C(=O)[C@@H](Nc1cc2ccccc2c(=O)[nH]1)C

Physiochemical Properties

Formula: C12H11N2O3
Mol.Weight: 231.23
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 63.32
TPSA: 85.02

Lipophilicity

ILOGP: 1.45
XLOGP3: 1.52
WLOGP: -0.11

MLOGP:-0.84
Silicos ITLogP: 1.68
Consensus LogP:0.74

Water solubility

ESOL
LogS: -2.47
Solubility(mg/ml): 0.786000
Solubility(mol/l): 0.003400
Class: Soluble

Ali
LogS: -2.91
Solubility(mg/ml): 0.282000
Solubility(mol/l): 0.001220
Class: Soluble

SilicosIT
LogS: -3.48
Solubility(mg/ml): 0.077300
Solubility(mol/l): 0.000334
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: -6.63

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: 2.57

13347371

[NH3+][C@H](C(=O)[O-])CCN1C(=O)CC[C@@H]1C(=O)[O-]

Physiochemical Properties

Formula: C9H13N2O5
Mol.Weight: 229.21
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 53.90
TPSA: 128.21

Lipophilicity

ILOGP: 0.32
XLOGP3: -3.82
WLOGP: -4.90

MLOGP:-4.96
Silicos ITLogP: -1.22
Consensus LogP:-2.92

Water solubility

ESOL
LogS: 1.48
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.72
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.770000
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: -10.41

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry

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

66141479

[O-]C(=O)COc1ccc(cc1)c1[nH+]c(c([nH]1)C)C

Physiochemical Properties

Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 65.98
TPSA: 79.29

Lipophilicity

ILOGP: 1.69
XLOGP3: 2.09
WLOGP: 0.24

MLOGP:0.91
Silicos ITLogP: 2.75
Consensus LogP:1.54

Water solubility

ESOL
LogS: -2.87
Solubility(mg/ml): 0.331000
Solubility(mol/l): 0.001340
Class: Soluble

Ali
LogS: -3.39
Solubility(mg/ml): 0.101000
Solubility(mol/l): 0.000412
Class: Soluble

SilicosIT
LogS: -4.05
Solubility(mg/ml): 0.021800
Solubility(mol/l): 0.000089
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.32

Druglikeness

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

Medicinal Chemistry

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

51668263

N#Cc1cccc(c1)CNC(=O)N[C@H](C(=O)[O-])C

Physiochemical Properties

Formula: C12H12N3O3
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 61.37
TPSA: 105.05

Lipophilicity

ILOGP: 1.31
XLOGP3: 0.58
WLOGP: -0.66

MLOGP:0.53
Silicos ITLogP: 0.52
Consensus LogP:0.46

Water solubility

ESOL
LogS: -1.58
Solubility(mg/ml): 6.440000
Solubility(mol/l): 0.026100
Class: Very soluble

Ali
LogS: -2.36
Solubility(mg/ml): 1.080000
Solubility(mol/l): 0.004370
Class: Soluble

SilicosIT
LogS: -2.76
Solubility(mg/ml): 0.432000
Solubility(mol/l): 0.001750
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: -7.39

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.31

57537791

[O-]C(=O)C[C@@H](COc1ccc2c(c1)CCCC2)[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: 2.25
XLOGP3: -0.58
WLOGP: -0.31

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

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: -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: -8.23

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: 2.75

82377247

[O-]C(=O)[C@@H]([NH3+])Cc1c(C)n2c([nH]1)ncc2

Physiochemical Properties

Formula: C9H12N4O2
Mol.Weight: 208.22
Heavy atoms: 15
Aromatic heavy atoms:8
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 52.88
TPSA: 100.86

Lipophilicity

ILOGP: 0.80
XLOGP3: -1.92
WLOGP: -2.13

MLOGP:-4.25
Silicos ITLogP: -0.05
Consensus LogP:-1.51

Water solubility

ESOL
LogS: -0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.762000
Class: Very soluble

Ali
LogS: 0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.100000
Class: Highly soluble

SilicosIT
LogS: -1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.069500
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: -8.93

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.78

82931740

[O-]C(=O)[C@H](Cc1[n-]c2c(n1)ccnc2)[NH3+]

Physiochemical Properties

Formula: C9H9N4O2
Mol.Weight: 205.19
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 51.23
TPSA: 106.44

Lipophilicity

ILOGP: 0.09
XLOGP3: -2.88
WLOGP: -2.51

MLOGP:-4.69
Silicos ITLogP: 0.49
Consensus LogP:-1.90

Water solubility

ESOL
LogS: 0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.860000
Class: Highly soluble

Ali
LogS: 1.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.01
Solubility(mg/ml): 1.990000
Solubility(mol/l): 0.009710
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.60

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.32

76170566

C[NH2+][C@@H](C(=O)[O-])Cc1nc2c(n1CC)cccc2

Physiochemical Properties

Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 69.08
TPSA: 74.56

Lipophilicity

ILOGP: 1.81
XLOGP3: -1.04
WLOGP: -1.09

MLOGP:-2.73
Silicos ITLogP: 1.25
Consensus LogP:-0.36

Water solubility

ESOL
LogS: -0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.175000
Class: Very soluble

Ali
LogS: -0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.917000
Class: Very soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.175000
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: -8.55

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

83103337

COc1ccc2c(c1)[nH]cc2[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: 1.34
XLOGP3: -1.70
WLOGP: -0.75

MLOGP:-3.41
Silicos ITLogP: 1.56
Consensus LogP:-0.59

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: 2.30

37434741

O=C(N[C@@H](C(=O)[O-])C)CCn1nc(cc1C)C

Physiochemical Properties

Formula: C11H16N3O3
Mol.Weight: 238.26
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.55
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 60.29
TPSA: 87.05

Lipophilicity

ILOGP: 1.45
XLOGP3: 0.21
WLOGP: -0.86

MLOGP:-0.01
Silicos ITLogP: 0.57
Consensus LogP:0.27

Water solubility

ESOL
LogS: -1.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.053600
Class: Very soluble

Ali
LogS: -1.60
Solubility(mg/ml): 6.020000
Solubility(mol/l): 0.025300
Class: Very soluble

SilicosIT
LogS: -1.81
Solubility(mg/ml): 3.680000
Solubility(mol/l): 0.015500
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: -7.60

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

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

40958500

[O-]C(=O)[C@@H](C[S@](=O)c1ccc(cc1F)F)C

Physiochemical Properties

Formula: C10H9F2O3S
Mol.Weight: 247.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 53.02
TPSA: 76.41

Lipophilicity

ILOGP: 1.79
XLOGP3: 1.25
WLOGP: 2.16

MLOGP:2.41
Silicos ITLogP: 1.75
Consensus LogP:1.87

Water solubility

ESOL
LogS: -2.17
Solubility(mg/ml): 1.660000
Solubility(mol/l): 0.006700
Class: Soluble

Ali
LogS: -2.45
Solubility(mg/ml): 0.871000
Solubility(mol/l): 0.003520
Class: Soluble

SilicosIT
LogS: -3.19
Solubility(mg/ml): 0.158000
Solubility(mol/l): 0.000640
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: -6.92

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: 3.37

40909565

[O-]C(=O)C(NC(=O)c1cccn1C)(C)C

Physiochemical Properties

Formula: C10H13N2O3
Mol.Weight: 209.22
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 52.98
TPSA: 74.16

Lipophilicity

ILOGP: 1.86
XLOGP3: 0.89
WLOGP: -0.72

MLOGP:-0.04
Silicos ITLogP: 0.04
Consensus LogP:0.41

Water solubility

ESOL
LogS: -1.68
Solubility(mg/ml): 4.370000
Solubility(mol/l): 0.020900
Class: Very soluble

Ali
LogS: -2.03
Solubility(mg/ml): 1.940000
Solubility(mol/l): 0.009290
Class: Soluble

SilicosIT
LogS: -1.37
Solubility(mg/ml): 8.840000
Solubility(mol/l): 0.042300
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: -6.94

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.69

70390880

[O-]C(=O)C(NC(=O)c1coc2c1cccc2)(C)C

Physiochemical Properties

Formula: C13H12NO4
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 63.50
TPSA: 82.37

Lipophilicity

ILOGP: 2.06
XLOGP3: 1.79
WLOGP: 0.69

MLOGP:0.87
Silicos ITLogP: 1.60
Consensus LogP:1.40

Water solubility

ESOL
LogS: -2.60
Solubility(mg/ml): 0.618000
Solubility(mol/l): 0.002510
Class: Soluble

Ali
LogS: -3.14
Solubility(mg/ml): 0.179000
Solubility(mol/l): 0.000727
Class: Soluble

SilicosIT
LogS: -3.49
Solubility(mg/ml): 0.079700
Solubility(mol/l): 0.000324
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: -6.53

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: 2.44

27849401

COc1ccc2c(c1)c(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: 1.04
XLOGP3: -1.70
WLOGP: -0.75

MLOGP:-3.41
Silicos ITLogP: 1.56
Consensus LogP:-0.65

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: 2.32

40911902

O=C(Nc1ncccn1)NC(C(=O)[O-])(C)C

Physiochemical Properties

Formula: C9H11N4O3
Mol.Weight: 223.21
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 53.82
TPSA: 107.04

Lipophilicity

ILOGP: 1.36
XLOGP3: -0.27
WLOGP: -1.06

MLOGP:-0.37
Silicos ITLogP: -0.72
Consensus LogP:-0.21

Water solubility

ESOL
LogS: -1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.099700
Class: Very soluble

Ali
LogS: -1.52
Solubility(mg/ml): 6.760000
Solubility(mol/l): 0.030300
Class: Very soluble

SilicosIT
LogS: -1.91
Solubility(mg/ml): 2.750000
Solubility(mol/l): 0.012300
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: -7.85

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97

82667865

[O-]C(=O)CCc1ccc(c(c1)N1CCCC1=O)C

Physiochemical Properties

Formula: C14H16NO3
Mol.Weight: 246.28
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 0
MR: 70.66
TPSA: 60.44

Lipophilicity

ILOGP: 1.96
XLOGP3: 1.47
WLOGP: 0.42

MLOGP:1.86
Silicos ITLogP: 2.56
Consensus LogP:1.65

Water solubility

ESOL
LogS: -2.28
Solubility(mg/ml): 1.310000
Solubility(mol/l): 0.005300
Class: Soluble

Ali
LogS: -2.35
Solubility(mg/ml): 1.110000
Solubility(mol/l): 0.004510
Class: Soluble

SilicosIT
LogS: -3.31
Solubility(mg/ml): 0.121000
Solubility(mol/l): 0.000492
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: -6.76

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: 1.72

37412053

C[C@H](NC(=O)c1ccc(nc1)Cl)CC(=O)[O-]

Physiochemical Properties

Formula: C10H10ClN2O3
Mol.Weight: 241.65
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 56.49
TPSA: 82.12

Lipophilicity

ILOGP: 1.36
XLOGP3: 1.02
WLOGP: -0.01

MLOGP:0.48
Silicos ITLogP: 1.36
Consensus LogP:0.84

Water solubility

ESOL
LogS: -1.93
Solubility(mg/ml): 2.850000
Solubility(mol/l): 0.011800
Class: Very soluble

Ali
LogS: -2.33
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.004630
Class: Soluble

SilicosIT
LogS: -2.86
Solubility(mg/ml): 0.332000
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: -7.05

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: 2.18

43828288

CCNC(=O)Nc1cccc(c1)CCC(=O)[O-]

Physiochemical Properties

Formula: C12H15N2O3
Mol.Weight: 235.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 7
H-bond acceptors: 3
H-bond donors: 2
MR: 63.16
TPSA: 81.26

Lipophilicity

ILOGP: 1.50
XLOGP3: 1.43
WLOGP: 0.32

MLOGP:1.70
Silicos ITLogP: 1.15
Consensus LogP:1.22

Water solubility

ESOL
LogS: -2.00
Solubility(mg/ml): 2.360000
Solubility(mol/l): 0.010000
Class: Very soluble

Ali
LogS: -2.74
Solubility(mg/ml): 0.427000
Solubility(mol/l): 0.001810
Class: Soluble

SilicosIT
LogS: -3.43
Solubility(mg/ml): 0.087000
Solubility(mol/l): 0.000370
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: -6.72

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: 1.80

38589734

[NH3+]C[C@@H](c1cc2c(o1)c(C)ccc2)CC(=O)[O-]

Physiochemical Properties

Formula: C13H15NO3
Mol.Weight: 233.26
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 64.36
TPSA: 80.91

Lipophilicity

ILOGP: 1.97
XLOGP3: -0.95
WLOGP: 0.21

MLOGP:-2.58
Silicos ITLogP: 2.26
Consensus LogP:0.18

Water solubility

ESOL
LogS: -0.82
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.153000
Class: Very soluble

Ali
LogS: -0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.544000
Class: Very soluble

SilicosIT
LogS: -3.55
Solubility(mg/ml): 0.065100
Solubility(mol/l): 0.000279
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: -8.40

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.14

83009676

[NH3+]C[C@H](c1cn2c([nH+]1)cccc2C)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: 59.43
TPSA: 86.32

Lipophilicity

ILOGP: 0.58
XLOGP3: -1.53
WLOGP: -1.86

MLOGP:-3.55
Silicos ITLogP: 0.40
Consensus LogP:-1.19

Water solubility

ESOL
LogS: -0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.347000
Class: Very soluble

Ali
LogS: 0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.670000
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: -8.73

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: 2.73

83363133

[O-]C(=O)C[C@H](C(=O)NCc1ccccc1C)[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: 62.40
TPSA: 96.87

Lipophilicity

ILOGP: 1.18
XLOGP3: -2.26
WLOGP: -1.79

MLOGP:-3.07
Silicos ITLogP: 0.91
Consensus LogP:-1.01

Water solubility

ESOL
LogS: 0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.790000
Class: Highly soluble

Ali
LogS: 0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.750000
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: -9.35

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: 2.03

28630326

[O-]C(=O)CCSc1[nH]nc(n1)c1ccncc1

Physiochemical Properties

Formula: C10H9N4O2S
Mol.Weight: 249.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 60.78
TPSA: 119.89

Lipophilicity

ILOGP: 0.88
XLOGP3: 0.92
WLOGP: 0.10

MLOGP:0.07
Silicos ITLogP: 1.64
Consensus LogP:0.72

Water solubility

ESOL
LogS: -2.11
Solubility(mg/ml): 1.920000
Solubility(mol/l): 0.007690
Class: Soluble

Ali
LogS: -3.02
Solubility(mg/ml): 0.236000
Solubility(mol/l): 0.000947
Class: Soluble

SilicosIT
LogS: -3.31
Solubility(mg/ml): 0.123000
Solubility(mol/l): 0.000493
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: -7.17

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: 2.47

82312155

[O-]C(=O)CCSc1noc(c1)c1ccccc1

Physiochemical Properties

Formula: C12H10NO3S
Mol.Weight: 248.28
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 0
MR: 63.10
TPSA: 91.46

Lipophilicity

ILOGP: 2.23
XLOGP3: 2.91
WLOGP: 1.57

MLOGP:1.61
Silicos ITLogP: 2.56
Consensus LogP:2.18

Water solubility

ESOL
LogS: -3.36
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000435
Class: Soluble

Ali
LogS: -4.49
Solubility(mg/ml): 0.008010
Solubility(mol/l): 0.000032
Class: Moderately soluble

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.75

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: 3.04

82606882

[O-]C(=O)CNc1ccc2c(c1)NC(=O)[C@H](O2)C

Physiochemical Properties

Formula: C11H11N2O4
Mol.Weight: 235.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 62.01
TPSA: 90.49

Lipophilicity

ILOGP: 1.27
XLOGP3: 0.85
WLOGP: -1.19

MLOGP:-2.28
Silicos ITLogP: 0.47
Consensus LogP:-0.18

Water solubility

ESOL
LogS: -1.90
Solubility(mg/ml): 2.980000
Solubility(mol/l): 0.012700
Class: Very soluble

Ali
LogS: -2.33
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004640
Class: Soluble

SilicosIT
LogS: -2.62
Solubility(mg/ml): 0.559000
Solubility(mol/l): 0.002380
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.13

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.82

39245397

[O-]C(=O)C[S@@](=O)c1ccc2c(c1)cccc2

Physiochemical Properties

Formula: C12H9O3S
Mol.Weight: 233.26
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 0
MR: 60.99
TPSA: 76.41

Lipophilicity

ILOGP: 1.36
XLOGP3: 1.99
WLOGP: 1.56

MLOGP:1.96
Silicos ITLogP: 1.44
Consensus LogP:1.66

Water solubility

ESOL
LogS: -2.80
Solubility(mg/ml): 0.366000
Solubility(mol/l): 0.001570
Class: Soluble

Ali
LogS: -3.22
Solubility(mg/ml): 0.140000
Solubility(mol/l): 0.000601
Class: Soluble

SilicosIT
LogS: -3.88
Solubility(mg/ml): 0.031000
Solubility(mol/l): 0.000133
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: -6.31

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: 2.69

82659154

COc1ccc(cc1n1cnnc1)CCC(=O)[O-]

Physiochemical Properties

Formula: C12H12N3O3
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 62.26
TPSA: 80.07

Lipophilicity

ILOGP: 1.52
XLOGP3: 0.81
WLOGP: -0.04

MLOGP:0.64
Silicos ITLogP: 1.04
Consensus LogP:0.79

Water solubility

ESOL
LogS: -2.00
Solubility(mg/ml): 2.470000
Solubility(mol/l): 0.010000
Class: Very soluble

Ali
LogS: -2.07
Solubility(mg/ml): 2.080000
Solubility(mol/l): 0.008450
Class: Soluble

SilicosIT
LogS: -2.87
Solubility(mg/ml): 0.331000
Solubility(mol/l): 0.001340
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: -7.23

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: 1.81

2750051

COc1cccc(c1)Cc1nnn(n1)CC(=O)[O-]

Physiochemical Properties

Formula: C11H11N4O3
Mol.Weight: 247.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 0
MR: 59.66
TPSA: 92.96

Lipophilicity

ILOGP: 1.62
XLOGP3: 1.74
WLOGP: -0.98

MLOGP:0.91
Silicos ITLogP: 0.52
Consensus LogP:0.76

Water solubility

ESOL
LogS: -2.59
Solubility(mg/ml): 0.634000
Solubility(mol/l): 0.002560
Class: Soluble

Ali
LogS: -3.31
Solubility(mg/ml): 0.121000
Solubility(mol/l): 0.000491
Class: Soluble

SilicosIT
LogS: -2.50
Solubility(mg/ml): 0.784000
Solubility(mol/l): 0.003170
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: -6.57

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

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

76164135

[O-]C(=O)[C@H](Cc1cnc2c(c1)cccc2)O

Physiochemical Properties

Formula: C12H10NO3
Mol.Weight: 216.21
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 57.31
TPSA: 73.25

Lipophilicity

ILOGP: 0.59
XLOGP3: 1.37
WLOGP: -0.11

MLOGP:0.79
Silicos ITLogP: 1.71
Consensus LogP:0.87

Water solubility

ESOL
LogS: -2.31
Solubility(mg/ml): 1.060000
Solubility(mol/l): 0.004920
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.666000
Solubility(mol/l): 0.003080
Class: Soluble

SilicosIT
LogS: -2.96
Solubility(mg/ml): 0.237000
Solubility(mol/l): 0.001100
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: -6.65

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: 2.13

20245648

[O-]C(=O)CS(=O)(=O)[N-]c1nc(C)cc(n1)C

Physiochemical Properties

Formula: C8H9N3O4S
Mol.Weight: 243.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 0
MR: 54.45
TPSA: 108.43

Lipophilicity

ILOGP: 0.81
XLOGP3: 0.45
WLOGP: 0.26

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

Water solubility

ESOL
LogS: -1.65
Solubility(mg/ml): 5.510000
Solubility(mol/l): 0.022600
Class: Very soluble

Ali
LogS: -2.30
Solubility(mg/ml): 1.230000
Solubility(mol/l): 0.005070
Class: Soluble

SilicosIT
LogS: -2.19
Solubility(mg/ml): 1.570000
Solubility(mol/l): 0.006470
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: -7.46

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: 2.50

32015167

[O-]C(=O)CCc1nn2c(s1)nnc2CC

Physiochemical Properties

Formula: C8H9N4O2S
Mol.Weight: 225.25
Heavy atoms: 15
Aromatic heavy atoms:8
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 52.84
TPSA: 111.45

Lipophilicity

ILOGP: 1.50
XLOGP3: 0.89
WLOGP: -0.57

MLOGP:0.74
Silicos ITLogP: 1.43
Consensus LogP:0.80

Water solubility

ESOL
LogS: -1.93
Solubility(mg/ml): 2.660000
Solubility(mol/l): 0.011800
Class: Very soluble

Ali
LogS: -2.82
Solubility(mg/ml): 0.345000
Solubility(mol/l): 0.001530
Class: Soluble

SilicosIT
LogS: -1.59
Solubility(mg/ml): 5.750000
Solubility(mol/l): 0.025500
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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.27

40531676

O=C(N[C@H](C(=O)[O-])C)Nc1cccnc1

Physiochemical Properties

Formula: C9H10N3O3
Mol.Weight: 208.19
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 51.18
TPSA: 94.15

Lipophilicity

ILOGP: 1.15
XLOGP3: -0.15
WLOGP: -0.85

MLOGP:-0.38
Silicos ITLogP: -0.42
Consensus LogP:-0.13

Water solubility

ESOL
LogS: -1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.099500
Class: Very soluble

Ali
LogS: -1.37
Solubility(mg/ml): 8.830000
Solubility(mol/l): 0.042400
Class: Very soluble

SilicosIT
LogS: -1.89
Solubility(mg/ml): 2.660000
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: -7.68

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46

49363753

C[C@@H](C(=O)[O-])NS(=O)(=O)N1CC[NH2+]CC1

Physiochemical Properties

Formula: C7H15N3O4S
Mol.Weight: 237.28
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 59.73
TPSA: 114.53

Lipophilicity

ILOGP: 0.93
XLOGP3: -3.70
WLOGP: -3.84

MLOGP:-7.01
Silicos ITLogP: -1.96
Consensus LogP:-3.12

Water solubility

ESOL
LogS: 1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.675000
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: -10.37

Druglikeness

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

Medicinal Chemistry

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

95078164

[O-]C(=O)[C@H]1[NH2+]CCN(C1)c1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 73.05
TPSA: 88.66

Lipophilicity

ILOGP: 0.92
XLOGP3: -1.36
WLOGP: -2.70

MLOGP:-3.14
Silicos ITLogP: 0.59
Consensus LogP:-1.14

Water solubility

ESOL
LogS: -0.75
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.179000
Class: Very soluble

Ali
LogS: 0.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.996000
Class: Very soluble

SilicosIT
LogS: -2.56
Solubility(mg/ml): 0.683000
Solubility(mol/l): 0.002770
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: -8.77

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57

98092713

[O-]C(=O)C[C@H]1NCCc2c1[nH]c1c2cncn1

Physiochemical Properties

Formula: C11H11N4O2
Mol.Weight: 231.23
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 2
MR: 62.67
TPSA: 93.73

Lipophilicity

ILOGP: 0.96
XLOGP3: -2.65
WLOGP: -1.42

MLOGP:-0.01
Silicos ITLogP: 1.20
Consensus LogP:-0.38

Water solubility

ESOL
LogS: 0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.370000
Class: Highly soluble

Ali
LogS: 1.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.98
Solubility(mg/ml): 0.244000
Solubility(mol/l): 0.001060
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: -9.59

Druglikeness

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

Medicinal Chemistry

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

75976915

OCCc1nc2c(n1CC(=O)[O-])cc(cc2)F

Physiochemical Properties

Formula: C11H10FN2O3
Mol.Weight: 237.21
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 56.52
TPSA: 78.18

Lipophilicity

ILOGP: 1.35
XLOGP3: 0.85
WLOGP: -0.12

MLOGP:0.81
Silicos ITLogP: 1.28
Consensus LogP:0.83

Water solubility

ESOL
LogS: -1.97
Solubility(mg/ml): 2.520000
Solubility(mol/l): 0.010600
Class: Very soluble

Ali
LogS: -2.08
Solubility(mg/ml): 2.000000
Solubility(mol/l): 0.008410
Class: Soluble

SilicosIT
LogS: -2.38
Solubility(mg/ml): 0.978000
Solubility(mol/l): 0.004120
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.14

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.29

26274025

N#Cc1nc([n-]c1C#N)NC(=O)c1ccccn1

Physiochemical Properties

Formula: C11H5N6O
Mol.Weight: 237.20
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 6
H-bond donors: 1
MR: 59.00
TPSA: 115.35

Lipophilicity

ILOGP: -0.48
XLOGP3: 0.60
WLOGP: 0.24

MLOGP:-1.41
Silicos ITLogP: 1.06
Consensus LogP:0.00

Water solubility

ESOL
LogS: -1.94
Solubility(mg/ml): 2.710000
Solubility(mol/l): 0.011400
Class: Very soluble

Ali
LogS: -2.60
Solubility(mg/ml): 0.601000
Solubility(mol/l): 0.002530
Class: Soluble

SilicosIT
LogS: -3.56
Solubility(mg/ml): 0.065300
Solubility(mol/l): 0.000275
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: -7.32

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00

83111343

[NH3+]C[C@@H](c1ccc2c(c1)oc(=O)n2C)C(=O)[O-]

Physiochemical Properties

Formula: C11H12N2O4
Mol.Weight: 236.22
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 60.11
TPSA: 102.91

Lipophilicity

ILOGP: 1.37
XLOGP3: -2.40
WLOGP: -1.79

MLOGP:-3.37
Silicos ITLogP: 0.47
Consensus LogP:-1.15

Water solubility

ESOL
LogS: 0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.030000
Class: Highly soluble

Ali
LogS: 0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.000000
Class: Highly soluble

SilicosIT
LogS: -1.86
Solubility(mg/ml): 3.270000
Solubility(mol/l): 0.013800
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: -9.44

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10

82929458

[NH3+]C[C@@H](c1ccn2c(c1)ncc2)C(=O)[O-]

Physiochemical Properties

Formula: C10H11N3O2
Mol.Weight: 205.21
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 53.57
TPSA: 85.07

Lipophilicity

ILOGP: 1.48
XLOGP3: -1.96
WLOGP: -1.59

MLOGP:-3.85
Silicos ITLogP: -0.08
Consensus LogP:-1.20

Water solubility

ESOL
LogS: -0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.752000
Class: Very soluble

Ali
LogS: 0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.970000
Class: Highly soluble

SilicosIT
LogS: -1.56
Solubility(mg/ml): 5.650000
Solubility(mol/l): 0.027500
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: 2.15

83365490

O=C(C[C@H](C(=O)[O-])[NH3+])NCc1ccccc1O

Physiochemical Properties

Formula: C11H14N2O4
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 59.46
TPSA: 117.10

Lipophilicity

ILOGP: 0.59
XLOGP3: -2.43
WLOGP: -2.39

MLOGP:-3.89
Silicos ITLogP: -0.06
Consensus LogP:-1.64

Water solubility

ESOL
LogS: 0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.230000
Class: Highly soluble

Ali
LogS: 0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.250000
Class: Highly soluble

SilicosIT
LogS: -1.70
Solubility(mg/ml): 4.720000
Solubility(mol/l): 0.019800
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.48

Druglikeness

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

Medicinal Chemistry

PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.02

42703836

[O-]C(=O)[C@@H](CN(c1ncnc2c1cccc2)C)C

Physiochemical Properties

Formula: C13H14N3O2
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 68.00
TPSA: 69.15

Lipophilicity

ILOGP: 2.04
XLOGP3: 2.07
WLOGP: 0.45

MLOGP:1.58
Silicos ITLogP: 1.29
Consensus LogP:1.49

Water solubility

ESOL
LogS: -2.81
Solubility(mg/ml): 0.382000
Solubility(mol/l): 0.001560
Class: Soluble

Ali
LogS: -3.15
Solubility(mg/ml): 0.172000
Solubility(mol/l): 0.000706
Class: Soluble

SilicosIT
LogS: -3.27
Solubility(mg/ml): 0.131000
Solubility(mol/l): 0.000535
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.32

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: 2.31

77389864

[O-]C(=O)Cn1c[nH+]c(c1)c1ccc2c(c1)[nH]cn2

Physiochemical Properties

Formula: C12H10N4O2
Mol.Weight: 242.23
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 64.11
TPSA: 87.88

Lipophilicity

ILOGP: 0.65
XLOGP3: 0.94
WLOGP: -0.40

MLOGP:0.08
Silicos ITLogP: 1.24
Consensus LogP:0.50

Water solubility

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

Ali
LogS: -2.37
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004250
Class: Soluble

SilicosIT
LogS: -3.23
Solubility(mg/ml): 0.144000
Solubility(mol/l): 0.000594
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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24

83333651

[NH3+]C[C@H](c1ccc2c(n1)c(F)ccc2)C(=O)[O-]

Physiochemical Properties

Formula: C12H11FN2O2
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 60.08
TPSA: 80.66

Lipophilicity

ILOGP: 1.47
XLOGP3: -1.40
WLOGP: -0.13

MLOGP:-2.48
Silicos ITLogP: 1.89
Consensus LogP:-0.13

Water solubility

ESOL
LogS: -0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.225000
Class: Very soluble

Ali
LogS: 0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.610000
Class: Highly soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.082200
Solubility(mol/l): 0.000351
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: -8.72

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: 2.31

71778065

Nc1nc(nc(n1)Cl)NC(C(=O)[O-])(C)C

Physiochemical Properties

Formula: C7H9ClN5O2
Mol.Weight: 230.63
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 52.84
TPSA: 116.85

Lipophilicity

ILOGP: 1.37
XLOGP3: 1.09
WLOGP: -1.14

MLOGP:-3.09
Silicos ITLogP: -0.36
Consensus LogP:-0.42

Water solubility

ESOL
LogS: -2.05
Solubility(mg/ml): 2.030000
Solubility(mol/l): 0.008820
Class: Soluble

Ali
LogS: -3.14
Solubility(mg/ml): 0.169000
Solubility(mol/l): 0.000731
Class: Soluble

SilicosIT
LogS: -1.79
Solubility(mg/ml): 3.710000
Solubility(mol/l): 0.016100
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: -6.93

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15

4532224

[O-]C(=O)CNc1ccc(c(c1)S(=O)(=O)[O-])O

Physiochemical Properties

Formula: C8H7NO6S
Mol.Weight: 245.21
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.12
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 50.41
TPSA: 137.97

Lipophilicity

ILOGP: -0.48
XLOGP3: 0.44
WLOGP: -0.65

MLOGP:-2.46
Silicos ITLogP: -1.23
Consensus LogP:-0.88

Water solubility

ESOL
LogS: -1.65
Solubility(mg/ml): 5.480000
Solubility(mol/l): 0.022300
Class: Very soluble

Ali
LogS: -2.91
Solubility(mg/ml): 0.305000
Solubility(mol/l): 0.001240
Class: Soluble

SilicosIT
LogS: -1.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.097900
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: -7.48

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.14

11890608

CCS(=O)(=O)N[C@@H](c1ccccc1)C(=O)[O-]

Physiochemical Properties

Formula: C10H12NO4S
Mol.Weight: 242.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 57.42
TPSA: 94.68

Lipophilicity

ILOGP: 0.41
XLOGP3: 0.99
WLOGP: 0.17

MLOGP:-1.85
Silicos ITLogP: 0.19
Consensus LogP:-0.02

Water solubility

ESOL
LogS: -1.91
Solubility(mg/ml): 2.960000
Solubility(mol/l): 0.012200
Class: Very soluble

Ali
LogS: -2.57
Solubility(mg/ml): 0.657000
Solubility(mol/l): 0.002710
Class: Soluble

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.616000
Solubility(mol/l): 0.002540
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: -7.07

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: 2.75

44126127

[O-]C(=O)Cc1cc(C)ccc1[S@@](=O)C

Physiochemical Properties

Formula: C10H11O3S
Mol.Weight: 211.26
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 0
MR: 53.42
TPSA: 76.41

Lipophilicity

ILOGP: 1.52
XLOGP3: 0.87
WLOGP: 0.89

MLOGP:1.59
Silicos ITLogP: 1.29
Consensus LogP:1.23

Water solubility

ESOL
LogS: -1.82
Solubility(mg/ml): 3.220000
Solubility(mol/l): 0.015200
Class: Very soluble

Ali
LogS: -2.06
Solubility(mg/ml): 1.850000
Solubility(mol/l): 0.008740
Class: Soluble

SilicosIT
LogS: -2.98
Solubility(mg/ml): 0.224000
Solubility(mol/l): 0.001060
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: -6.97

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: 2.62

32544252

COc1ccc2c(c1)c(ncn2)SCC(=O)[O-]

Physiochemical Properties

Formula: C11H9N2O3S
Mol.Weight: 249.27
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 62.39
TPSA: 100.44

Lipophilicity

ILOGP: 1.97
XLOGP3: 1.95
WLOGP: 0.48

MLOGP:0.89
Silicos ITLogP: 1.73
Consensus LogP:1.40

Water solubility

ESOL
LogS: -2.79
Solubility(mg/ml): 0.409000
Solubility(mol/l): 0.001640
Class: Soluble

Ali
LogS: -3.68
Solubility(mg/ml): 0.051600
Solubility(mol/l): 0.000207
Class: Soluble

SilicosIT
LogS: -3.35
Solubility(mg/ml): 0.111000
Solubility(mol/l): 0.000447
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: -6.44

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: 2.23

75866833

CN(c1ncc(cn1)[C@](C(=O)[O-])(O)C)C

Physiochemical Properties

Formula: C9H12N3O3
Mol.Weight: 210.21
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.44
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 51.69
TPSA: 89.38

Lipophilicity

ILOGP: 1.21
XLOGP3: -0.24
WLOGP: -1.61

MLOGP:-0.70
Silicos ITLogP: -0.44
Consensus LogP:-0.36

Water solubility

ESOL
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.081300
Class: Very soluble

Ali
LogS: -1.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.066200
Class: Very soluble

SilicosIT
LogS: -1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.098900
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.75

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38

49830156

N#C[C@H](c1cccnc1)[N-]S(=O)(=O)N(C)C

Physiochemical Properties

Formula: C9H11N4O2S
Mol.Weight: 239.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 0
MR: 58.59
TPSA: 82.44

Lipophilicity

ILOGP: 1.26
XLOGP3: -0.35
WLOGP: 1.58

MLOGP:-0.73
Silicos ITLogP: -0.96
Consensus LogP:0.16

Water solubility

ESOL
LogS: -1.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.076500
Class: Very soluble

Ali
LogS: -0.92
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.120000
Class: Very soluble

SilicosIT
LogS: -2.25
Solubility(mg/ml): 1.330000
Solubility(mol/l): 0.005570
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: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.72

57535488

[O-]C(=O)C[C@@H](COc1cccc2c1nccc2)[NH3+]

Physiochemical Properties

Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 66.45
TPSA: 89.89

Lipophilicity

ILOGP: 1.27
XLOGP3: -1.77
WLOGP: -0.64

MLOGP:-3.18
Silicos ITLogP: 1.38
Consensus LogP:-0.59

Water solubility

ESOL
LogS: -0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.465000
Class: Very soluble

Ali
LogS: 0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.500000
Class: Highly soluble

SilicosIT
LogS: -3.32
Solubility(mg/ml): 0.118000
Solubility(mol/l): 0.000479
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.06

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61

83020262

[O-]C(=O)[C@H](Cc1[nH]c2n(c1C)cc(n2)C)C

Physiochemical Properties

Formula: C11H14N3O2
Mol.Weight: 220.25
Heavy atoms: 16
Aromatic heavy atoms:8
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 58.69
TPSA: 73.22

Lipophilicity

ILOGP: 1.69
XLOGP3: 2.14
WLOGP: 0.21

MLOGP:0.84
Silicos ITLogP: 1.63
Consensus LogP:1.30

Water solubility

ESOL
LogS: -2.73
Solubility(mg/ml): 0.414000
Solubility(mol/l): 0.001880
Class: Soluble

Ali
LogS: -3.31
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000490
Class: Soluble

SilicosIT
LogS: -2.29
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.005110
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: -6.12

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: 2.87

82548340

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

Physiochemical Properties

Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 64.10
TPSA: 96.87

Lipophilicity

ILOGP: 1.33
XLOGP3: -2.31
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.79

Water solubility

ESOL
LogS: 0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.660000
Class: Highly soluble

Ali
LogS: 0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.480000
Class: Highly soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.531000
Solubility(mol/l): 0.002250
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.38

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24

57534978

[O-]C(=O)C[C@@H](COc1ccc2c(c1)cccc2)[NH3+]

Physiochemical Properties

Formula: C14H15NO3
Mol.Weight: 245.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 68.66
TPSA: 77.00

Lipophilicity

ILOGP: 1.98
XLOGP3: -0.19
WLOGP: -0.03

MLOGP:-1.96
Silicos ITLogP: 1.92
Consensus LogP:0.34

Water solubility

ESOL
LogS: -1.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.047600
Class: Very soluble

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

SilicosIT
LogS: -3.69
Solubility(mg/ml): 0.049800
Solubility(mol/l): 0.000203
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.93

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39

75866843

[O-]C(=O)[C@@](c1cnc(nc1)C(F)(F)F)(O)C

Physiochemical Properties

Formula: C8H6F3N2O3
Mol.Weight: 235.14
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 8
H-bond donors: 1
MR: 42.49
TPSA: 86.14

Lipophilicity

ILOGP: 1.00
XLOGP3: 0.22
WLOGP: 0.50

MLOGP:-0.14
Silicos ITLogP: 1.06
Consensus LogP:0.53

Water solubility

ESOL
LogS: -1.52
Solubility(mg/ml): 7.170000
Solubility(mol/l): 0.030500
Class: Very soluble

Ali
LogS: -1.59
Solubility(mg/ml): 6.070000
Solubility(mol/l): 0.025800
Class: Very soluble

SilicosIT
LogS: -1.78
Solubility(mg/ml): 3.890000
Solubility(mol/l): 0.016600
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.58

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.14

76163607

COc1ccc2c(c1)n(C)c(n2)[C@H](C(=O)[O-])O

Physiochemical Properties

Formula: C11H11N2O4
Mol.Weight: 235.22
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 58.25
TPSA: 87.41

Lipophilicity

ILOGP: 1.30
XLOGP3: 0.36
WLOGP: -0.96

MLOGP:-0.15
Silicos ITLogP: 0.36
Consensus LogP:0.18

Water solubility

ESOL
LogS: -1.72
Solubility(mg/ml): 4.490000
Solubility(mol/l): 0.019100
Class: Very soluble

Ali
LogS: -1.76
Solubility(mg/ml): 4.080000
Solubility(mol/l): 0.017400
Class: Very soluble

SilicosIT
LogS: -1.46
Solubility(mg/ml): 8.250000
Solubility(mol/l): 0.035100
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.48

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.54

19480542

[O-]C(=O)Cc1ccc(cc1)NS(=O)(=O)N

Physiochemical Properties

Formula: C8H9N2O4S
Mol.Weight: 229.23
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.12
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 52.21
TPSA: 120.70

Lipophilicity

ILOGP: 0.31
XLOGP3: -0.32
WLOGP: -0.52

MLOGP:0.42
Silicos ITLogP: -1.04
Consensus LogP:-0.23

Water solubility

ESOL
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.081000
Class: Very soluble

Ali
LogS: -1.75
Solubility(mg/ml): 4.040000
Solubility(mol/l): 0.017600
Class: Very soluble

SilicosIT
LogS: -1.80
Solubility(mg/ml): 3.620000
Solubility(mol/l): 0.015800
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.93

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.64

65428050

NS(=O)(=O)N[C@@H]1CCOc2c1cccc2

Physiochemical Properties

Formula: C9H12N2O3S
Mol.Weight: 228.27
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 2
MR: 55.07
TPSA: 89.80

Lipophilicity

ILOGP: 1.08
XLOGP3: 0.29
WLOGP: 1.06

MLOGP:0.43
Silicos ITLogP: -0.42
Consensus LogP:0.49

Water solubility

ESOL
LogS: -1.60
Solubility(mg/ml): 5.710000
Solubility(mol/l): 0.025000
Class: Very soluble

Ali
LogS: -1.74
Solubility(mg/ml): 4.170000
Solubility(mol/l): 0.018300
Class: Very soluble

SilicosIT
LogS: -2.36
Solubility(mg/ml): 0.990000
Solubility(mol/l): 0.004340
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.49

Druglikeness

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

Medicinal Chemistry

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

21954902

[O-]C(=O)[C@H](NC(=O)c1cnoc1C)C

Physiochemical Properties

Formula: C8H9N2O4
Mol.Weight: 197.17
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 43.91
TPSA: 95.26

Lipophilicity

ILOGP: 1.23
XLOGP3: 0.04
WLOGP: -1.15

MLOGP:-0.66
Silicos ITLogP: 0.24
Consensus LogP:-0.06

Water solubility

ESOL
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.081700
Class: Very soluble

Ali
LogS: -1.59
Solubility(mg/ml): 5.030000
Solubility(mol/l): 0.025500
Class: Very soluble

SilicosIT
LogS: -1.44
Solubility(mg/ml): 7.140000
Solubility(mol/l): 0.036200
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: 1
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.86

95424245

[O-]C(=O)CCNC(=O)c1[nH]nc2c1CCCC2

Physiochemical Properties

Formula: C11H14N3O3
Mol.Weight: 236.25
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.55
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 58.46
TPSA: 97.91

Lipophilicity

ILOGP: 0.58
XLOGP3: 0.55
WLOGP: -0.84

MLOGP:0.25
Silicos ITLogP: 1.49
Consensus LogP:0.41

Water solubility

ESOL
LogS: -1.54
Solubility(mg/ml): 6.830000
Solubility(mol/l): 0.028900
Class: Very soluble

Ali
LogS: -2.18
Solubility(mg/ml): 1.570000
Solubility(mol/l): 0.006640
Class: Soluble

SilicosIT
LogS: -2.54
Solubility(mg/ml): 0.689000
Solubility(mol/l): 0.002920
Class: Soluble

Phyarmacokinetics

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

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.49

76137696

[NH3+]C[C@H](C(=O)[O-])Cc1nnc2n1nc(C)cc2

Physiochemical Properties

Formula: C10H13N5O2
Mol.Weight: 235.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 58.93
TPSA: 110.85

Lipophilicity

ILOGP: 1.21
XLOGP3: -3.25
WLOGP: -2.42

MLOGP:-3.16
Silicos ITLogP: -0.28
Consensus LogP:-1.58

Water solubility

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

Ali
LogS: 1.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.61
Solubility(mg/ml): 5.800000
Solubility(mol/l): 0.024700
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: -10.04

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: 2.87

57516039

[O-]C(=O)C[C@H]([NH3+])COc1cccc(c1C)C

Physiochemical Properties

Formula: C12H17NO3
Mol.Weight: 223.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 61.08
TPSA: 77.00

Lipophilicity

ILOGP: 1.84
XLOGP3: -1.03
WLOGP: -0.57

MLOGP:-2.29
Silicos ITLogP: 1.79
Consensus LogP:-0.05

Water solubility

ESOL
LogS: -0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.300000
Class: Very soluble

Ali
LogS: -0.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.795000
Class: Very soluble

SilicosIT
LogS: -2.79
Solubility(mg/ml): 0.360000
Solubility(mol/l): 0.001610
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.39

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

96986940

NC(=O)N(c1ccc(cc1)Cl)CCC(=O)[O-]

Physiochemical Properties

Formula: C10H10ClN2O3
Mol.Weight: 241.65
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 58.40
TPSA: 86.46

Lipophilicity

ILOGP: 1.18
XLOGP3: 0.83
WLOGP: 0.37

MLOGP:1.68
Silicos ITLogP: 0.41
Consensus LogP:0.89

Water solubility

ESOL
LogS: -1.81
Solubility(mg/ml): 3.750000
Solubility(mol/l): 0.015500
Class: Very soluble

Ali
LogS: -2.23
Solubility(mg/ml): 1.430000
Solubility(mol/l): 0.005910
Class: Soluble

SilicosIT
LogS: -2.13
Solubility(mg/ml): 1.800000
Solubility(mol/l): 0.007430
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: -7.18

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: 1.60

95078170

[O-]C(=O)[C@H]1[NH2+]CCN(C1)c1nc2c([nH]1)cccn2

Physiochemical Properties

Formula: C11H13N5O2
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 70.85
TPSA: 101.55

Lipophilicity

ILOGP: 0.50
XLOGP3: -2.10
WLOGP: -3.30

MLOGP:-3.82
Silicos ITLogP: 0.06
Consensus LogP:-1.73

Water solubility

ESOL
LogS: -0.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.515000
Class: Very soluble

Ali
LogS: 0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.130000
Class: Highly soluble

SilicosIT
LogS: -2.19
Solubility(mg/ml): 1.610000
Solubility(mol/l): 0.006530
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.30

Druglikeness

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

Medicinal Chemistry

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

39392441

[NH3+][C@@H](c1cccc(c1)[N-]S(=O)(=O)C)C(=O)[O-]

Physiochemical Properties

Formula: C9H11N2O4S
Mol.Weight: 243.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 57.86
TPSA: 110.29

Lipophilicity

ILOGP: 0.72
XLOGP3: -2.74
WLOGP: -0.56

MLOGP:-3.35
Silicos ITLogP: -0.86
Consensus LogP:-1.36

Water solubility

ESOL
LogS: 0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.310000
Class: Highly soluble

Ali
LogS: 0.98
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.460000
Class: Highly soluble

SilicosIT
LogS: -1.83
Solubility(mg/ml): 3.590000
Solubility(mol/l): 0.014800
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: -9.73

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry

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

3750865

[O-]C(=O)Cc1cc(Cl)ccc1S(=O)(=O)C

Physiochemical Properties

Formula: C9H8ClO4S
Mol.Weight: 247.68
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 54.15
TPSA: 82.65

Lipophilicity

ILOGP: 1.24
XLOGP3: 1.25
WLOGP: 1.12

MLOGP:1.73
Silicos ITLogP: 1.55
Consensus LogP:1.38

Water solubility

ESOL
LogS: -2.26
Solubility(mg/ml): 1.360000
Solubility(mol/l): 0.005480
Class: Soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.646000
Solubility(mol/l): 0.002610
Class: Soluble

SilicosIT
LogS: -3.11
Solubility(mg/ml): 0.192000
Solubility(mol/l): 0.000776
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: -6.92

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: 2.08

20227297

[O-]C(=O)CCc1cccc(c1)N(C(=O)C1CC1)C

Physiochemical Properties

Formula: C14H16NO3
Mol.Weight: 246.28
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 0
MR: 67.57
TPSA: 60.44

Lipophilicity

ILOGP: 2.07
XLOGP3: 1.50
WLOGP: 0.68

MLOGP:1.86
Silicos ITLogP: 2.01
Consensus LogP:1.62

Water solubility

ESOL
LogS: -2.16
Solubility(mg/ml): 1.690000
Solubility(mol/l): 0.006880
Class: Soluble

Ali
LogS: -2.38
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004200
Class: Soluble

SilicosIT
LogS: -2.86
Solubility(mg/ml): 0.342000
Solubility(mol/l): 0.001390
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: -6.74

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: 1.62

77401210

O=C(Nc1cn(c2c1cccc2)C)CCC(=O)[O-]

Physiochemical Properties

Formula: C13H13N2O3
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 66.96
TPSA: 74.16

Lipophilicity

ILOGP: 0.96
XLOGP3: 0.87
WLOGP: 0.46

MLOGP:0.87
Silicos ITLogP: 1.14
Consensus LogP:0.86

Water solubility

ESOL
LogS: -1.95
Solubility(mg/ml): 2.760000
Solubility(mol/l): 0.011300
Class: Very soluble

Ali
LogS: -2.01
Solubility(mg/ml): 2.390000
Solubility(mol/l): 0.009740
Class: Soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.226000
Solubility(mol/l): 0.000923
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: -7.18

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: 1.94

82697835

[O-]C(=O)CCCNC(=O)c1cccnc1N

Physiochemical Properties

Formula: C10H12N3O3
Mol.Weight: 222.22
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 55.89
TPSA: 108.14

Lipophilicity

ILOGP: 0.76
XLOGP3: 1.14
WLOGP: -1.07

MLOGP:-0.22
Silicos ITLogP: 0.17
Consensus LogP:0.16

Water solubility

ESOL
LogS: -1.82
Solubility(mg/ml): 3.380000
Solubility(mol/l): 0.015200
Class: Very soluble

Ali
LogS: -3.01
Solubility(mg/ml): 0.220000
Solubility(mol/l): 0.000988
Class: Soluble

SilicosIT
LogS: -2.26
Solubility(mg/ml): 1.220000
Solubility(mol/l): 0.005470
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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.64

310296

CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)[O-]

Physiochemical Properties

Formula: C10H12NO4S
Mol.Weight: 242.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 56.84
TPSA: 85.89

Lipophilicity

ILOGP: 1.57
XLOGP3: 1.03
WLOGP: 0.45

MLOGP:0.64
Silicos ITLogP: 0.04
Consensus LogP:0.75

Water solubility

ESOL
LogS: -2.00
Solubility(mg/ml): 2.400000
Solubility(mol/l): 0.009900
Class: Soluble

Ali
LogS: -2.42
Solubility(mg/ml): 0.913000
Solubility(mol/l): 0.003770
Class: Soluble

SilicosIT
LogS: -2.22
Solubility(mg/ml): 1.470000
Solubility(mol/l): 0.006050
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: -7.05

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: 2.27

51638830

N#Cc1cc(ccc1F)NC(C(=O)[O-])(C)C

Physiochemical Properties

Formula: C11H10FN2O2
Mol.Weight: 221.21
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 54.71
TPSA: 75.95

Lipophilicity

ILOGP: 1.49
XLOGP3: 1.91
WLOGP: 0.87

MLOGP:-0.78
Silicos ITLogP: 1.61
Consensus LogP:1.02

Water solubility

ESOL
LogS: -2.49
Solubility(mg/ml): 0.709000
Solubility(mol/l): 0.003200
Class: Soluble

Ali
LogS: -3.13
Solubility(mg/ml): 0.165000
Solubility(mol/l): 0.000744
Class: Soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.212000
Solubility(mol/l): 0.000957
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: -6.29

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: 1.65

64824

CC([C@H](C(=O)[O-])Nc1ncnc2c1cccc2)C

Physiochemical Properties

Formula: C13H14N3O2
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 67.90
TPSA: 77.94

Lipophilicity

ILOGP: 2.06
XLOGP3: 3.38
WLOGP: 0.63

MLOGP:-0.63
Silicos ITLogP: 1.56
Consensus LogP:1.40

Water solubility

ESOL
LogS: -3.63
Solubility(mg/ml): 0.057100
Solubility(mol/l): 0.000234
Class: Soluble

Ali
LogS: -4.70
Solubility(mg/ml): 0.004930
Solubility(mol/l): 0.000020
Class: Moderately soluble

SilicosIT
LogS: -3.63
Solubility(mg/ml): 0.057100
Solubility(mol/l): 0.000234
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.39

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: 2.40

1731777

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

Physiochemical Properties

Formula: C6H9N2O5
Mol.Weight: 189.15
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 37.58
TPSA: 137.00

Lipophilicity

ILOGP: -0.23
XLOGP3: -4.52
WLOGP: -5.40

MLOGP:-5.57
Silicos ITLogP: -1.85
Consensus LogP:-3.51

Water solubility

ESOL
LogS: 2.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.410000
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: -10.66

Druglikeness

Lipinski: 0
Ghose: 2
Veber: 0
Egan: 1
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.04

57534397

[O-]C(=O)C[C@@H](COc1ccc(cc1C)Cl)[NH3+]

Physiochemical Properties

Formula: C11H14ClNO3
Mol.Weight: 243.69
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 61.13
TPSA: 77.00

Lipophilicity

ILOGP: 1.91
XLOGP3: -0.77
WLOGP: -0.22

MLOGP:-2.02
Silicos ITLogP: 1.94
Consensus LogP:0.17

Water solubility

ESOL
LogS: -0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.154000
Class: Very soluble

Ali
LogS: -0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.427000
Class: Very soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.233000
Solubility(mol/l): 0.000955
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44

62797165

[O-]C(=O)Cc1onc(n1)c1cc2c(o1)cccc2

Physiochemical Properties

Formula: C12H7N2O4
Mol.Weight: 243.19
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 6
H-bond donors: 0
MR: 59.11
TPSA: 92.19

Lipophilicity

ILOGP: 1.94
XLOGP3: 1.74
WLOGP: 0.78

MLOGP:0.48
Silicos ITLogP: 2.02
Consensus LogP:1.39

Water solubility

ESOL
LogS: -2.82
Solubility(mg/ml): 0.367000
Solubility(mol/l): 0.001510
Class: Soluble

Ali
LogS: -3.29
Solubility(mg/ml): 0.124000
Solubility(mol/l): 0.000510
Class: Soluble

SilicosIT
LogS: -4.06
Solubility(mg/ml): 0.021300
Solubility(mol/l): 0.000088
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: -6.55

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: 2.96

83014699

[NH3+]C[C@@H](c1[n-]c2c(n1)ccnc2)CC(=O)[O-]

Physiochemical Properties

Formula: C10H11N4O2
Mol.Weight: 219.22
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 56.04
TPSA: 106.44

Lipophilicity

ILOGP: 0.48
XLOGP3: -3.22
WLOGP: -1.95

MLOGP:-4.39
Silicos ITLogP: 0.84
Consensus LogP:-1.65

Water solubility

ESOL
LogS: 0.68
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.760000
Class: Highly soluble

Ali
LogS: 1.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.42
Solubility(mg/ml): 0.835000
Solubility(mol/l): 0.003810
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: -9.92

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42

35135552

O=C(NCc1ccccc1C)CCC(=O)[O-]

Physiochemical Properties

Formula: C12H14NO3
Mol.Weight: 220.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 58.43
TPSA: 69.23

Lipophilicity

ILOGP: 1.68
XLOGP3: 0.83
WLOGP: -0.01

MLOGP:1.45
Silicos ITLogP: 1.90
Consensus LogP:1.17

Water solubility

ESOL
LogS: -1.61
Solubility(mg/ml): 5.410000
Solubility(mol/l): 0.024600
Class: Very soluble

Ali
LogS: -1.87
Solubility(mg/ml): 3.000000
Solubility(mol/l): 0.013600
Class: Very soluble

SilicosIT
LogS: -3.38
Solubility(mg/ml): 0.091800
Solubility(mol/l): 0.000417
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: -7.05

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: 1.35

82613050

[O-]C(=O)CC(c1ccc2c(c1)oc(=O)n2C)(C)C

Physiochemical Properties

Formula: C13H14NO4
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 65.64
TPSA: 75.27

Lipophilicity

ILOGP: 1.60
XLOGP3: 1.95
WLOGP: 0.55

MLOGP:1.68
Silicos ITLogP: 1.89
Consensus LogP:1.54

Water solubility

ESOL
LogS: -2.78
Solubility(mg/ml): 0.412000
Solubility(mol/l): 0.001660
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.174000
Solubility(mol/l): 0.000699
Class: Soluble

SilicosIT
LogS: -2.99
Solubility(mg/ml): 0.253000
Solubility(mol/l): 0.001020
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: -6.43

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: 2.66

82553334

[O-]C(=O)[C@H]1C[C@H]1c1ccc2c(c1)NC(=O)[C@H](O2)C

Physiochemical Properties

Formula: C13H12NO4
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 65.17
TPSA: 78.46

Lipophilicity

ILOGP: 1.84
XLOGP3: 0.99
WLOGP: -0.31

MLOGP:1.03
Silicos ITLogP: 1.46
Consensus LogP:1.00

Water solubility

ESOL
LogS: -2.11
Solubility(mg/ml): 1.930000
Solubility(mol/l): 0.007850
Class: Soluble

Ali
LogS: -2.23
Solubility(mg/ml): 1.460000
Solubility(mol/l): 0.005940
Class: Soluble

SilicosIT
LogS: -2.54
Solubility(mg/ml): 0.718000
Solubility(mol/l): 0.002920
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: -7.10

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: 3.08

96211727

CCc1ccc2c(c1)c(ncn2)N[C@@H](C(=O)[O-])C

Physiochemical Properties

Formula: C13H14N3O2
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 68.06
TPSA: 77.94

Lipophilicity

ILOGP: 2.06
XLOGP3: 2.65
WLOGP: 0.55

MLOGP:-1.04
Silicos ITLogP: 1.86
Consensus LogP:1.22

Water solubility

ESOL
LogS: -3.17
Solubility(mg/ml): 0.165000
Solubility(mol/l): 0.000674
Class: Soluble

Ali
LogS: -3.94
Solubility(mg/ml): 0.028200
Solubility(mol/l): 0.000115
Class: Soluble

SilicosIT
LogS: -3.99
Solubility(mg/ml): 0.025100
Solubility(mol/l): 0.000103
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.91

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: 2.37

873603

[O-]C(=O)CSc1nnnn1c1ccc(cc1)C

Physiochemical Properties

Formula: C10H9N4O2S
Mol.Weight: 249.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 60.48
TPSA: 109.03

Lipophilicity

ILOGP: 1.59
XLOGP3: 2.03
WLOGP: -0.19

MLOGP:1.69
Silicos ITLogP: 0.73
Consensus LogP:1.17

Water solubility

ESOL
LogS: -2.88
Solubility(mg/ml): 0.329000
Solubility(mol/l): 0.001320
Class: Soluble

Ali
LogS: -3.95
Solubility(mg/ml): 0.028100
Solubility(mol/l): 0.000113
Class: Soluble

SilicosIT
LogS: -2.46
Solubility(mg/ml): 0.856000
Solubility(mol/l): 0.003440
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: -6.38

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.37

82366686

[O-]C(=O)[C@@H](Cc1ccc2c(c1)ncn2C)[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: 1
MR: 59.37
TPSA: 85.59

Lipophilicity

ILOGP: 0.82
XLOGP3: -1.89
WLOGP: -1.52

MLOGP:-3.29
Silicos ITLogP: 0.44
Consensus LogP:-1.09

Water solubility

ESOL
LogS: -0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.593000
Class: Very soluble

Ali
LogS: 0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.100000
Class: Highly soluble

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.470000
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: -8.98

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: 2.14

54432807

[O-]C(=O)[C@@H](CNC(=O)c1nonc1N)C

Physiochemical Properties

Formula: C7H9N4O4
Mol.Weight: 213.17
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 2
MR: 45.95
TPSA: 134.17

Lipophilicity

ILOGP: 0.19
XLOGP3: -0.37
WLOGP: -2.22

MLOGP:-1.09
Silicos ITLogP: -1.02
Consensus LogP:-0.90

Water solubility

ESOL
LogS: -0.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.143000
Class: Very soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.210000
Solubility(mol/l): 0.010400
Class: Very soluble

SilicosIT
LogS: -0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.186000
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: -7.86

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.98

57518378

[O-]C(=O)C[C@H](COc1cccc(c1)Cl)[NH3+]

Physiochemical Properties

Formula: C10H12ClNO3
Mol.Weight: 229.66
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 56.16
TPSA: 77.00

Lipophilicity

ILOGP: 1.67
XLOGP3: -1.14
WLOGP: -0.53

MLOGP:-2.30
Silicos ITLogP: 1.44
Consensus LogP:-0.17

Water solubility

ESOL
LogS: -0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.308000
Class: Very soluble

Ali
LogS: 0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.030000
Class: Highly soluble

SilicosIT
LogS: -2.63
Solubility(mg/ml): 0.533000
Solubility(mol/l): 0.002320
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: -8.51

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

83040428

[O-]C(=O)C[C@@H](c1cc2c(o1)c(F)ccc2)[NH3+]

Physiochemical Properties

Formula: C11H10FNO3
Mol.Weight: 223.20
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 54.55
TPSA: 80.91

Lipophilicity

ILOGP: 1.43
XLOGP3: -1.43
WLOGP: 0.09

MLOGP:-2.72
Silicos ITLogP: 1.82
Consensus LogP:-0.16

Water solubility

ESOL
LogS: -0.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.288000
Class: Very soluble

Ali
LogS: 0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.710000
Class: Highly soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.203000
Solubility(mol/l): 0.000908
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: -8.68

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

83111342

[NH3+]C[C@H](c1ccc2c(c1)oc(=O)n2C)C(=O)[O-]

Physiochemical Properties

Formula: C11H12N2O4
Mol.Weight: 236.22
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 60.11
TPSA: 102.91

Lipophilicity

ILOGP: 1.29
XLOGP3: -2.40
WLOGP: -1.79

MLOGP:-3.37
Silicos ITLogP: 0.47
Consensus LogP:-1.16

Water solubility

ESOL
LogS: 0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.030000
Class: Highly soluble

Ali
LogS: 0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.000000
Class: Highly soluble

SilicosIT
LogS: -1.86
Solubility(mg/ml): 3.270000
Solubility(mol/l): 0.013800
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: -9.44

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10

147817

O=C(NCc1sccc1C)CCC(=O)[O-]

Physiochemical Properties

Formula: C10H12NO3S
Mol.Weight: 226.27
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.40
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 56.31
TPSA: 97.47

Lipophilicity

ILOGP: 0.78
XLOGP3: 0.55
WLOGP: 0.05

MLOGP:0.53
Silicos ITLogP: 2.52
Consensus LogP:0.89

Water solubility

ESOL
LogS: -1.44
Solubility(mg/ml): 8.210000
Solubility(mol/l): 0.036300
Class: Very soluble

Ali
LogS: -2.17
Solubility(mg/ml): 1.530000
Solubility(mol/l): 0.006780
Class: Soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.507000
Solubility(mol/l): 0.002240
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: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01

20677187

[O-]S(=O)(=O)c1nc2c([nH]1)cncc2

Physiochemical Properties

Formula: C6H4N3O3S
Mol.Weight: 198.18
Heavy atoms: 13
Aromatic heavy atoms:9
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 5
H-bond donors: 1
MR: 41.90
TPSA: 107.15

Lipophilicity

ILOGP: -0.42
XLOGP3: -0.50
WLOGP: 0.94

MLOGP:-1.01
Silicos ITLogP: -0.08
Consensus LogP:-0.21

Water solubility

ESOL
LogS: -1.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.063100
Class: Very soluble

Ali
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.052200
Class: Very soluble

SilicosIT
LogS: -1.89
Solubility(mg/ml): 2.530000
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: -7.86

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.92

82377249

[O-]C(=O)[C@@H]([NH3+])Cc1cn2c([nH]1)ncc2C

Physiochemical Properties

Formula: C9H12N4O2
Mol.Weight: 208.22
Heavy atoms: 15
Aromatic heavy atoms:8
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 52.88
TPSA: 100.86

Lipophilicity

ILOGP: 0.92
XLOGP3: -1.92
WLOGP: -2.13

MLOGP:-4.25
Silicos ITLogP: -0.05
Consensus LogP:-1.48

Water solubility

ESOL
LogS: -0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.762000
Class: Very soluble

Ali
LogS: 0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.100000
Class: Highly soluble

SilicosIT
LogS: -1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.069500
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: -8.93

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: 2.75

42548646

C[NH+]1CC[C@H](C1)n1nnnc1SCC(=O)[O-]

Physiochemical Properties

Formula: C8H13N5O2S
Mol.Weight: 243.29
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.75
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 60.32
TPSA: 113.47

Lipophilicity

ILOGP: 1.55
XLOGP3: -2.14
WLOGP: -3.41

MLOGP:-3.43
Silicos ITLogP: -0.84
Consensus LogP:-1.65

Water solubility

ESOL
LogS: 0.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.080000
Class: Highly soluble

Ali
LogS: 0.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.930000
Class: Highly soluble

SilicosIT
LogS: -0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.687000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.30

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.31

77426529

[O-]C(=O)[C@H](Cc1ccc2c(c1)NC(=O)[C@H](O2)C)C

Physiochemical Properties

Formula: C13H14NO4
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 67.28
TPSA: 78.46

Lipophilicity

ILOGP: 1.83
XLOGP3: 1.60
WLOGP: -0.24

MLOGP:1.03
Silicos ITLogP: 1.80
Consensus LogP:1.21

Water solubility

ESOL
LogS: -2.44
Solubility(mg/ml): 0.910000
Solubility(mol/l): 0.003670
Class: Soluble

Ali
LogS: -2.86
Solubility(mg/ml): 0.343000
Solubility(mol/l): 0.001380
Class: Soluble

SilicosIT
LogS: -3.01
Solubility(mg/ml): 0.245000
Solubility(mol/l): 0.000986
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: -6.68

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: 2.95

83100111

[O-]C(=O)Cc1cn(c2c1cccc2)CC(=O)[O-]

Physiochemical Properties

Formula: C12H9NO4
Mol.Weight: 231.20
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 57.44
TPSA: 85.19

Lipophilicity

ILOGP: 0.83
XLOGP3: 1.16
WLOGP: -1.32

MLOGP:0.74
Silicos ITLogP: 0.93
Consensus LogP:0.47

Water solubility

ESOL
LogS: -2.13
Solubility(mg/ml): 1.710000
Solubility(mol/l): 0.007380
Class: Soluble

Ali
LogS: -2.54
Solubility(mg/ml): 0.661000
Solubility(mol/l): 0.002860
Class: Soluble

SilicosIT
LogS: -2.02
Solubility(mg/ml): 2.190000
Solubility(mol/l): 0.009480
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: -6.89

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.92

5853827

CCNc1nc(NCC(=O)[O-])nc(n1)Cl

Physiochemical Properties

Formula: C7H9ClN5O2
Mol.Weight: 230.63
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 52.89
TPSA: 102.86

Lipophilicity

ILOGP: 1.77
XLOGP3: 1.53
WLOGP: -1.26

MLOGP:-3.09
Silicos ITLogP: 0.04
Consensus LogP:-0.20

Water solubility

ESOL
LogS: -2.20
Solubility(mg/ml): 1.460000
Solubility(mol/l): 0.006310
Class: Soluble

Ali
LogS: -3.30
Solubility(mg/ml): 0.116000
Solubility(mol/l): 0.000502
Class: Soluble

SilicosIT
LogS: -2.58
Solubility(mg/ml): 0.609000
Solubility(mol/l): 0.002640
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: -6.62

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.28

82319070

O=C1COc2c(N1C)cc(cc2)S(=O)(=O)[O-]

Physiochemical Properties

Formula: C9H8NO5S
Mol.Weight: 242.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 1
H-bond acceptors: 5
H-bond donors: 0
MR: 56.17
TPSA: 95.12

Lipophilicity

ILOGP: 0.51
XLOGP3: -0.20
WLOGP: 0.65

MLOGP:0.07
Silicos ITLogP: -0.30
Consensus LogP:0.15

Water solubility

ESOL
LogS: -1.43
Solubility(mg/ml): 9.060000
Solubility(mol/l): 0.037400
Class: Very soluble

Ali
LogS: -1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.045600
Class: Very soluble

SilicosIT
LogS: -1.66
Solubility(mg/ml): 5.320000
Solubility(mol/l): 0.022000
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.43

71867294

CCOc1c(F)cc(cc1F)CCC(=O)[O-]

Physiochemical Properties

Formula: C11H11F2O3
Mol.Weight: 229.20
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 52.07
TPSA: 49.36

Lipophilicity

ILOGP: 2.23
XLOGP3: 2.22
WLOGP: 1.89

MLOGP:2.78
Silicos ITLogP: 3.16
Consensus LogP:2.46

Water solubility

ESOL
LogS: -2.61
Solubility(mg/ml): 0.566000
Solubility(mol/l): 0.002470
Class: Soluble

Ali
LogS: -2.89
Solubility(mg/ml): 0.294000
Solubility(mol/l): 0.001280
Class: Soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.048000
Solubility(mol/l): 0.000209
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: -6.12

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: 1.64

77368311

[O-]C(=O)[C@@H](c1ccc2c(c1)ncn2C(C)C)O

Physiochemical Properties

Formula: C12H13N2O3
Mol.Weight: 233.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 61.37
TPSA: 78.18

Lipophilicity

ILOGP: 1.33
XLOGP3: 1.05
WLOGP: 0.08

MLOGP:0.68
Silicos ITLogP: 0.88
Consensus LogP:0.80

Water solubility

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

Ali
LogS: -2.28
Solubility(mg/ml): 1.220000
Solubility(mol/l): 0.005220
Class: Soluble

SilicosIT
LogS: -1.76
Solubility(mg/ml): 4.030000
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: -6.98

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: 2.31

35254943

[O-]C(=O)CCSc1cc(C)cc2n1ncn2

Physiochemical Properties

Formula: C10H10N3O2S
Mol.Weight: 236.27
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 59.12
TPSA: 95.62

Lipophilicity

ILOGP: 1.72
XLOGP3: 1.45
WLOGP: 0.27

MLOGP:1.19
Silicos ITLogP: 1.00
Consensus LogP:1.13

Water solubility

ESOL
LogS: -2.37
Solubility(mg/ml): 1.010000
Solubility(mol/l): 0.004260
Class: Soluble

Ali
LogS: -3.06
Solubility(mg/ml): 0.204000
Solubility(mol/l): 0.000863
Class: Soluble

SilicosIT
LogS: -2.40
Solubility(mg/ml): 0.936000
Solubility(mol/l): 0.003960
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: -6.71

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: 2.54

76581595

C=CCN(S(=O)(=O)C)CC(=O)[O-]

Physiochemical Properties

Formula: C6H10NO4S
Mol.Weight: 192.21
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 42.17
TPSA: 85.89

Lipophilicity

ILOGP: 1.00
XLOGP3: -0.25
WLOGP: -0.74

MLOGP:-0.77
Silicos ITLogP: -1.04
Consensus LogP:-0.36

Water solubility

ESOL
LogS: -0.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.286000
Class: Very soluble

Ali
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.080300
Class: Very soluble

SilicosIT
LogS: -0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.689000
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: -7.65

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.47

95723511

N#Cc1ccc(c(c1)O)S(=O)(=O)N

Physiochemical Properties

Formula: C7H6N2O3S
Mol.Weight: 198.20
Heavy atoms: 13
Aromatic heavy atoms:6
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 5
H-bond donors: 2
MR: 44.17
TPSA: 112.56

Lipophilicity

ILOGP: -0.08
XLOGP3: 0.40
WLOGP: 0.99

MLOGP:-0.86
Silicos ITLogP: -0.52
Consensus LogP:-0.01

Water solubility

ESOL
LogS: -1.60
Solubility(mg/ml): 5.020000
Solubility(mol/l): 0.025300
Class: Very soluble

Ali
LogS: -2.33
Solubility(mg/ml): 0.927000
Solubility(mol/l): 0.004680
Class: Soluble

SilicosIT
LogS: -1.48
Solubility(mg/ml): 6.580000
Solubility(mol/l): 0.033200
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: -7.23

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: 1.90

83367753

[O-]C(=O)C[C@H](C(=O)NCc1ccccc1F)[NH3+]

Physiochemical Properties

Formula: C11H13FN2O3
Mol.Weight: 240.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 57.39
TPSA: 96.87

Lipophilicity

ILOGP: 1.21
XLOGP3: -2.52
WLOGP: -1.54

MLOGP:-2.94
Silicos ITLogP: 0.84
Consensus LogP:-0.99

Water solubility

ESOL
LogS: 0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.470000
Class: Highly soluble

Ali
LogS: 1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.56
Solubility(mg/ml): 0.666000
Solubility(mol/l): 0.002770
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: -9.55

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13

43214609

[O-]C(=O)Cc1c(C)cc(c(c1C)CC(=O)[O-])C

Physiochemical Properties

Formula: C13H14O4
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 60.54
TPSA: 80.26

Lipophilicity

ILOGP: 1.32
XLOGP3: 1.94
WLOGP: -0.80

MLOGP:2.12
Silicos ITLogP: 2.86
Consensus LogP:1.49

Water solubility

ESOL
LogS: -2.51
Solubility(mg/ml): 0.721000
Solubility(mol/l): 0.003080
Class: Soluble

Ali
LogS: -3.25
Solubility(mg/ml): 0.132000
Solubility(mol/l): 0.000563
Class: Soluble

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.176000
Solubility(mol/l): 0.000753
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: -6.35

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.79

77010036

CC[C@H](n1cc(c2c1ccc(c2)C)CO)C(=O)[O-]

Physiochemical Properties

Formula: C14H16NO3
Mol.Weight: 246.28
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 68.54
TPSA: 65.29

Lipophilicity

ILOGP: 1.80
XLOGP3: 2.10
WLOGP: 0.99

MLOGP:1.37
Silicos ITLogP: 2.10
Consensus LogP:1.67

Water solubility

ESOL
LogS: -2.80
Solubility(mg/ml): 0.394000
Solubility(mol/l): 0.001600
Class: Soluble

Ali
LogS: -3.10
Solubility(mg/ml): 0.195000
Solubility(mol/l): 0.000792
Class: Soluble

SilicosIT
LogS: -2.90
Solubility(mg/ml): 0.314000
Solubility(mol/l): 0.001270
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: -6.31

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: 2.45

83333943

[NH3+]C[C@@H](c1cn(c2c1cnc(n2)C)C)C(=O)[O-]

Physiochemical Properties

Formula: C11H14N4O2
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 62.13
TPSA: 98.48

Lipophilicity

ILOGP: 1.36
XLOGP3: -2.71
WLOGP: -1.65

MLOGP:-3.69
Silicos ITLogP: 0.41
Consensus LogP:-1.26

Water solubility

ESOL
LogS: 0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.660000
Class: Highly soluble

Ali
LogS: 1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.96
Solubility(mg/ml): 2.550000
Solubility(mol/l): 0.010900
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: -9.65

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: 2.63

32012672

[O-]C(=O)CCc1nn2c(s1)nnc2C

Physiochemical Properties

Formula: C7H7N4O2S
Mol.Weight: 211.22
Heavy atoms: 14
Aromatic heavy atoms:8
Fraction Csp3: 0.43
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 0
MR: 48.03
TPSA: 111.45

Lipophilicity

ILOGP: 1.24
XLOGP3: 0.45
WLOGP: -0.82

MLOGP:0.41
Silicos ITLogP: 1.12
Consensus LogP:0.48

Water solubility

ESOL
LogS: -1.66
Solubility(mg/ml): 4.640000
Solubility(mol/l): 0.022000
Class: Very soluble

Ali
LogS: -2.36
Solubility(mg/ml): 0.925000
Solubility(mol/l): 0.004380
Class: Soluble

SilicosIT
LogS: -1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.064900
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: -7.27

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.15

44283955

[O-]C(=O)[C@@H](Cc1nc2c(n1C)cccc2)[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: 1
MR: 59.37
TPSA: 85.59

Lipophilicity

ILOGP: 1.25
XLOGP3: -1.86
WLOGP: -1.52

MLOGP:-3.29
Silicos ITLogP: 0.44
Consensus LogP:-1.00

Water solubility

ESOL
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.568000
Class: Very soluble

Ali
LogS: 0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.820000
Class: Highly soluble

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.470000
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: -8.96

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

76684340

[O-]C(=O)[C@@H]([C@@H](c1cc2c([nH]1)cccc2F)O)[NH3+]

Physiochemical Properties

Formula: C11H11FN2O3
Mol.Weight: 238.22
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 57.79
TPSA: 103.79

Lipophilicity

ILOGP: 0.96
XLOGP3: -2.26
WLOGP: -1.20

MLOGP:-3.55
Silicos ITLogP: 1.18
Consensus LogP:-0.97

Water solubility

ESOL
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.819000
Class: Very soluble

Ali
LogS: 0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.120000
Class: Highly soluble

SilicosIT
LogS: -2.11
Solubility(mg/ml): 1.860000
Solubility(mol/l): 0.007820
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: -9.36

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: 2.87

83256601

O=C(Nc1ccc2c(c1)CCO2)NCCC(=O)[O-]

Physiochemical Properties

Formula: C12H13N2O4
Mol.Weight: 249.24
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 62.73
TPSA: 90.49

Lipophilicity

ILOGP: 1.31
XLOGP3: 0.43
WLOGP: -0.31

MLOGP:0.76
Silicos ITLogP: 0.87
Consensus LogP:0.61

Water solubility

ESOL
LogS: -1.51
Solubility(mg/ml): 7.760000
Solubility(mol/l): 0.031100
Class: Very soluble

Ali
LogS: -1.90
Solubility(mg/ml): 3.150000
Solubility(mol/l): 0.012700
Class: Very soluble

SilicosIT
LogS: -2.93
Solubility(mg/ml): 0.293000
Solubility(mol/l): 0.001170
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.52

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15

76164283

O[C@H](C(=O)[O-])Cc1cnc(nc1)C(F)(F)F

Physiochemical Properties

Formula: C8H6F3N2O3
Mol.Weight: 235.14
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 8
H-bond donors: 1
MR: 42.61
TPSA: 86.14

Lipophilicity

ILOGP: 0.94
XLOGP3: 0.33
WLOGP: 0.30

MLOGP:-0.14
Silicos ITLogP: 1.22
Consensus LogP:0.53

Water solubility

ESOL
LogS: -1.52
Solubility(mg/ml): 7.110000
Solubility(mol/l): 0.030300
Class: Very soluble

Ali
LogS: -1.70
Solubility(mg/ml): 4.660000
Solubility(mol/l): 0.019800
Class: Very soluble

SilicosIT
LogS: -1.80
Solubility(mg/ml): 3.740000
Solubility(mol/l): 0.015900
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: -7.50

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.20

82539364

[O-]C(=O)C[C@H](C(=O)NCc1ccccn1)[NH3+]

Physiochemical Properties

Formula: C10H13N3O3
Mol.Weight: 223.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 55.23
TPSA: 109.76

Lipophilicity

ILOGP: 0.78
XLOGP3: -3.66
WLOGP: -2.70

MLOGP:-4.84
Silicos ITLogP: -0.13
Consensus LogP:-2.11

Water solubility

ESOL
LogS: 1.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.91
Solubility(mg/ml): 2.770000
Solubility(mol/l): 0.012400
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: -10.26

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: 2.15

27843970

[NH3+]C[C@@H](c1c[nH]c2c1cc(F)cc2)C(=O)[O-]

Physiochemical Properties

Formula: C11H11FN2O2
Mol.Weight: 222.22
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 56.63
TPSA: 83.56

Lipophilicity

ILOGP: 1.05
XLOGP3: -1.57
WLOGP: -0.20

MLOGP:-2.72
Silicos ITLogP: 1.95
Consensus LogP:-0.30

Water solubility

ESOL
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.357000
Class: Very soluble

Ali
LogS: 0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.100000
Class: Highly soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.204000
Solubility(mol/l): 0.000916
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.77

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.32

71543497

[O-]C(=O)CCc1[nH]cnc1c1ccc(cc1)F

Physiochemical Properties

Formula: C12H10FN2O2
Mol.Weight: 233.22
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 58.39
TPSA: 68.81

Lipophilicity

ILOGP: 1.39
XLOGP3: 1.62
WLOGP: 1.32

MLOGP:1.34
Silicos ITLogP: 3.01
Consensus LogP:1.74

Water solubility

ESOL
LogS: -2.52
Solubility(mg/ml): 0.702000
Solubility(mol/l): 0.003010
Class: Soluble

Ali
LogS: -2.68
Solubility(mg/ml): 0.490000
Solubility(mol/l): 0.002100
Class: Soluble

SilicosIT
LogS: -4.22
Solubility(mg/ml): 0.014000
Solubility(mol/l): 0.000060
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: 2.32

77365782

[O-]C(=O)C[C@@](c1ccc2c(c1)ncn2C)([NH3+])C

Physiochemical Properties

Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 64.06
TPSA: 85.59

Lipophilicity

ILOGP: 1.07
XLOGP3: -2.26
WLOGP: -0.94

MLOGP:-3.00
Silicos ITLogP: 0.65
Consensus LogP:-0.90

Water solubility

ESOL
LogS: -0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.879000
Class: Very soluble

Ali
LogS: 1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.920000
Class: Highly soluble

SilicosIT
LogS: -2.34
Solubility(mg/ml): 1.080000
Solubility(mol/l): 0.004610
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: -9.33

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: 2.22

82607430

[O-]C(=O)C[C@H]1CN(c2c1cc(F)cc2)C(=O)C

Physiochemical Properties

Formula: C12H11FNO3
Mol.Weight: 236.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 60.84
TPSA: 60.44

Lipophilicity

ILOGP: 1.71
XLOGP3: 0.71
WLOGP: 0.46

MLOGP:1.73
Silicos ITLogP: 1.66
Consensus LogP:1.25

Water solubility

ESOL
LogS: -1.82
Solubility(mg/ml): 3.620000
Solubility(mol/l): 0.015300
Class: Very soluble

Ali
LogS: -1.56
Solubility(mg/ml): 6.550000
Solubility(mol/l): 0.027700
Class: Very soluble

SilicosIT
LogS: -2.46
Solubility(mg/ml): 0.829000
Solubility(mol/l): 0.003510
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: 2.32

83333654

[NH3+]C[C@@H](c1ccc2c(n1)cc(cc2)F)C(=O)[O-]

Physiochemical Properties

Formula: C12H11FN2O2
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 60.08
TPSA: 80.66

Lipophilicity

ILOGP: 1.60
XLOGP3: -1.40
WLOGP: -0.13

MLOGP:-2.48
Silicos ITLogP: 1.89
Consensus LogP:-0.10

Water solubility

ESOL
LogS: -0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.225000
Class: Very soluble

Ali
LogS: 0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.610000
Class: Highly soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.082200
Solubility(mol/l): 0.000351
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: -8.72

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: 2.46

8816508

[O-]C(=O)[C@@H](COc1ccc2c(c1)OCO2)O

Physiochemical Properties

Formula: C10H9O6
Mol.Weight: 225.17
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 49.60
TPSA: 88.05

Lipophilicity

ILOGP: 1.38
XLOGP3: 0.65
WLOGP: -1.10

MLOGP:-0.27
Silicos ITLogP: 0.67
Consensus LogP:0.27

Water solubility

ESOL
LogS: -1.66
Solubility(mg/ml): 4.940000
Solubility(mol/l): 0.021900
Class: Very soluble

Ali
LogS: -2.07
Solubility(mg/ml): 1.900000
Solubility(mol/l): 0.008420
Class: Soluble

SilicosIT
LogS: -1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.070600
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: -7.21

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

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

82610574

CCn1cnc2c1ccc(c2)C(=O)CCC(=O)[O-]

Physiochemical Properties

Formula: C13H13N2O3
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 0
MR: 65.44
TPSA: 75.02

Lipophilicity

ILOGP: 1.58
XLOGP3: 0.85
WLOGP: 0.77

MLOGP:0.87
Silicos ITLogP: 1.75
Consensus LogP:1.16

Water solubility

ESOL
LogS: -1.94
Solubility(mg/ml): 2.840000
Solubility(mol/l): 0.011600
Class: Very soluble

Ali
LogS: -2.01
Solubility(mg/ml): 2.400000
Solubility(mol/l): 0.009800
Class: Soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.236000
Solubility(mol/l): 0.000964
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: -7.19

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: 1.79

4983078

[O-]C(=O)CN(S(=O)(=O)C)c1cccc(c1)C

Physiochemical Properties

Formula: C10H12NO4S
Mol.Weight: 242.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 59.22
TPSA: 85.89

Lipophilicity

ILOGP: 1.36
XLOGP3: 1.03
WLOGP: 0.59

MLOGP:0.64
Silicos ITLogP: 0.04
Consensus LogP:0.73

Water solubility

ESOL
LogS: -2.00
Solubility(mg/ml): 2.400000
Solubility(mol/l): 0.009900
Class: Soluble

Ali
LogS: -2.42
Solubility(mg/ml): 0.913000
Solubility(mol/l): 0.003770
Class: Soluble

SilicosIT
LogS: -2.22
Solubility(mg/ml): 1.470000
Solubility(mol/l): 0.006050
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: -7.05

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: 2.05

76161356

[O-]C(=O)[C@@H](Cc1nnc2n1CC[NH2+]C2)[NH3+]

Physiochemical Properties

Formula: C8H14N5O2
Mol.Weight: 212.23
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.62
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 55.00
TPSA: 115.09

Lipophilicity

ILOGP: 0.42
XLOGP3: -4.76
WLOGP: -5.27

MLOGP:-9.01
Silicos ITLogP: -1.08
Consensus LogP:-3.94

Water solubility

ESOL
LogS: 1.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.404000
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: -10.97

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.25

83376385

N#Cc1cccc(c1)CNC(=O)[C@@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 62.15
TPSA: 120.66

Lipophilicity

ILOGP: 0.86
XLOGP3: -2.90
WLOGP: -2.23

MLOGP:-3.96
Silicos ITLogP: 0.46
Consensus LogP:-1.55

Water solubility

ESOL
LogS: 0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.010000
Class: Highly soluble

Ali
LogS: 0.92
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.400000
Class: Highly soluble

SilicosIT
LogS: -2.36
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004340
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.87

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: 2.17

35720897

COc1ccc(cc1F)NC(=O)CCC(=O)[O-]

Physiochemical Properties

Formula: C11H11FNO4
Mol.Weight: 240.21
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 1
MR: 56.65
TPSA: 78.46

Lipophilicity

ILOGP: 1.29
XLOGP3: 0.71
WLOGP: 0.53

MLOGP:1.28
Silicos ITLogP: 1.53
Consensus LogP:1.07

Water solubility

ESOL
LogS: -1.64
Solubility(mg/ml): 5.480000
Solubility(mol/l): 0.022800
Class: Very soluble

Ali
LogS: -1.94
Solubility(mg/ml): 2.790000
Solubility(mol/l): 0.011600
Class: Very soluble

SilicosIT
LogS: -3.00
Solubility(mg/ml): 0.243000
Solubility(mol/l): 0.001010
Class: Soluble

Phyarmacokinetics

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

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: 1.65

39243390

[O-]C(=O)CCC(=O)c1ccc(c(c1)Cl)C

Physiochemical Properties

Formula: C11H10ClO3
Mol.Weight: 225.65
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 0
MR: 56.06
TPSA: 57.20

Lipophilicity

ILOGP: 1.76
XLOGP3: 2.03
WLOGP: 1.36

MLOGP:2.16
Silicos ITLogP: 2.94
Consensus LogP:2.05

Water solubility

ESOL
LogS: -2.55
Solubility(mg/ml): 0.636000
Solubility(mol/l): 0.002820
Class: Soluble

Ali
LogS: -2.86
Solubility(mg/ml): 0.312000
Solubility(mol/l): 0.001380
Class: Soluble

SilicosIT
LogS: -3.54
Solubility(mg/ml): 0.065100
Solubility(mol/l): 0.000288
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: -6.24

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: 1.54

22996820

O=C1NCCN1c1cccc(c1)S(=O)(=O)C

Physiochemical Properties

Formula: C10H12N2O3S
Mol.Weight: 240.28
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 66.68
TPSA: 74.86

Lipophilicity

ILOGP: 1.37
XLOGP3: 0.12
WLOGP: 0.94

MLOGP:0.92
Silicos ITLogP: 0.33
Consensus LogP:0.74

Water solubility

ESOL
LogS: -1.55
Solubility(mg/ml): 6.760000
Solubility(mol/l): 0.028100
Class: Very soluble

Ali
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.056500
Class: Very soluble

SilicosIT
LogS: -2.82
Solubility(mg/ml): 0.361000
Solubility(mol/l): 0.001500
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: -7.68

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

33427207

[O-]C(=O)COc1ccc(cc1)c1ccccc1N

Physiochemical Properties

Formula: C14H12NO3
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.41
TPSA: 75.38

Lipophilicity

ILOGP: 1.58
XLOGP3: 2.41
WLOGP: 1.07

MLOGP:1.95
Silicos ITLogP: 2.06
Consensus LogP:1.81

Water solubility

ESOL
LogS: -3.09
Solubility(mg/ml): 0.197000
Solubility(mol/l): 0.000814
Class: Soluble

Ali
LogS: -3.64
Solubility(mg/ml): 0.056100
Solubility(mol/l): 0.000232
Class: Soluble

SilicosIT
LogS: -4.08
Solubility(mg/ml): 0.020100
Solubility(mol/l): 0.000083
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: -6.07

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: 1.76

40909377

Clc1cccc(c1)C(=O)NC(C(=O)[O-])(C)C

Physiochemical Properties

Formula: C11H11ClNO3
Mol.Weight: 240.66
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 58.74
TPSA: 69.23

Lipophilicity

ILOGP: 1.87
XLOGP3: 2.01
WLOGP: 0.60

MLOGP:1.98
Silicos ITLogP: 1.73
Consensus LogP:1.64

Water solubility

ESOL
LogS: -2.61
Solubility(mg/ml): 0.588000
Solubility(mol/l): 0.002440
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.195000
Solubility(mol/l): 0.000811
Class: Soluble

SilicosIT
LogS: -3.22
Solubility(mg/ml): 0.146000
Solubility(mol/l): 0.000607
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: -6.34

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: 1.44

83378180

[O-]C(=O)C[C@@H](c1nnc(o1)c1cccnc1C)[NH3+]

Physiochemical Properties

Formula: C11H12N4O3
Mol.Weight: 248.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 60.87
TPSA: 119.58

Lipophilicity

ILOGP: 1.25
XLOGP3: -3.11
WLOGP: -1.46

MLOGP:-3.99
Silicos ITLogP: 0.87
Consensus LogP:-1.29

Water solubility

ESOL
LogS: 0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.470000
Class: Highly soluble

Ali
LogS: 1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.87
Solubility(mg/ml): 0.333000
Solubility(mol/l): 0.001340
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: 3.31

2565670

CN(S(=O)(=O)NCC(=O)[O-])C

Physiochemical Properties

Formula: C4H9N2O4S
Mol.Weight: 181.19
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 35.83
TPSA: 97.92

Lipophilicity

ILOGP: 0.61
XLOGP3: -1.16
WLOGP: -1.79

MLOGP:-3.28
Silicos ITLogP: -2.27
Consensus LogP:-1.58

Water solubility

ESOL
LogS: 0.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.080000
Class: Highly soluble

Ali
LogS: -0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.395000
Class: Very soluble

SilicosIT
LogS: 0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.790000
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: -8.23

Druglikeness

Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.64