ADME PROPERTIES of IL6 ligands
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ZINC ID           RADAR PROPERTIES
63887176

CCNS(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1
Physiochemical Properties
Formula: C9H11N3O3S
Mol.Weight: 241.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 63.43
TPSA: 99.56

Lipophilicity
ILOGP: 0.64
XLOGP3: -0.59
WLOGP: -4.16

MLOGP:-0.22
Silicos ITLogP: 1.51
Consensus LogP:-0.56

Water solubility
ESOL
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.090400
Class: Very soluble

Ali
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.093400
Class: Very soluble

SilicosIT
LogS: -3.43
Solubility(mg/ml): 0.089400
Solubility(mol/l): 0.000371
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.19
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09
39962616

CCNS(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1
Physiochemical Properties
Formula: C9H11N3O3S
Mol.Weight: 241.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 63.43
TPSA: 99.56

Lipophilicity
ILOGP: 0.64
XLOGP3: -0.59
WLOGP: -4.16

MLOGP:-0.22
Silicos ITLogP: 1.51
Consensus LogP:-0.56

Water solubility
ESOL
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.090400
Class: Very soluble

Ali
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.093400
Class: Very soluble

SilicosIT
LogS: -3.43
Solubility(mg/ml): 0.089400
Solubility(mol/l): 0.000371
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.19
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09
20254485

[NH3+]CCNS(=O)(=O)N1CCCC1
Physiochemical Properties
Formula: C6H16N3O2S
Mol.Weight: 194.28
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 51.38
TPSA: 85.43

Lipophilicity
ILOGP: 1.27
XLOGP3: -1.21
WLOGP: -1.14

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

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.34
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66
19583672

[O-]C(=O)[C@H]1CCC[NH+]1S(=O)(=O)N(C)C
Physiochemical Properties
Formula: C7H14N2O4S
Mol.Weight: 222.26
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 53.11
TPSA: 90.33

Lipophilicity
ILOGP: 1.40
XLOGP3: -0.46
WLOGP: -2.71

MLOGP:-4.00
Silicos ITLogP: -1.91
Consensus LogP:-1.54

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

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

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

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.98
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94
19583674

[O-]C(=O)[C@@H]1CCC[NH+]1S(=O)(=O)N(C)C
Physiochemical Properties
Formula: C7H14N2O4S
Mol.Weight: 222.26
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 53.11
TPSA: 90.33

Lipophilicity
ILOGP: 0.82
XLOGP3: -0.46
WLOGP: -2.71

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

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

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

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

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.98
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94
19391491

O=C(Cc1ccccc1N)Nc1scc(n1)C
Physiochemical Properties
Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.28
TPSA: 96.25

Lipophilicity
ILOGP: 1.98
XLOGP3: 1.78
WLOGP: 2.03

MLOGP:1.06
Silicos ITLogP: 2.82
Consensus LogP:1.93

Water solubility
ESOL
LogS: -2.71
Solubility(mg/ml): 0.483000
Solubility(mol/l): 0.001950
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.094100
Solubility(mol/l): 0.000381
Class: Soluble

SilicosIT
LogS: -4.25
Solubility(mg/ml): 0.013900
Solubility(mol/l): 0.000056
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.54
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.32
83052055

[NH3+]C[C@@H](c1nc2c([nH]1)OCCC2)CC(=O)[O-]
Physiochemical Properties
Formula: C10H15N3O3
Mol.Weight: 225.24
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 55.92
TPSA: 105.68

Lipophilicity
ILOGP: 1.02
XLOGP3: -2.84
WLOGP: -1.80

MLOGP:-4.45
Silicos ITLogP: 1.11
Consensus LogP:-1.39

Water solubility
ESOL
LogS: 0.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.850000
Class: Highly soluble

Ali
LogS: 1.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.69
Solubility(mg/ml): 4.640000
Solubility(mol/l): 0.020600
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.69
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.37
22263897

O=C(Cc1ccccc1C)Nc1[nH+]cccc1[O-]
Physiochemical Properties
Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 69.03
TPSA: 66.30

Lipophilicity
ILOGP: 1.87
XLOGP3: 1.97
WLOGP: 1.94

MLOGP:1.56
Silicos ITLogP: 2.42
Consensus LogP:1.95

Water solubility
ESOL
LogS: -2.81
Solubility(mg/ml): 0.373000
Solubility(mol/l): 0.001540
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.249000
Solubility(mol/l): 0.001030
Class: Soluble

SilicosIT
LogS: -4.77
Solubility(mg/ml): 0.004150
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.38
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01
75477923

O=C([C@H](c1ccccc1)O)Nc1scc(n1)C
Physiochemical Properties
Formula: C12H12N2O2S
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 67.04
TPSA: 90.46

Lipophilicity
ILOGP: 2.06
XLOGP3: 1.91
WLOGP: 1.61

MLOGP:0.79
Silicos ITLogP: 2.75
Consensus LogP:1.83

Water solubility
ESOL
LogS: -2.80
Solubility(mg/ml): 0.396000
Solubility(mol/l): 0.001590
Class: Soluble

Ali
LogS: -3.43
Solubility(mg/ml): 0.091600
Solubility(mol/l): 0.000369
Class: Soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.052100
Solubility(mol/l): 0.000210
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.46
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.84
49307376

Cc1scc(n1)C(=O)N[C@@H](c1ccccn1)C
Physiochemical Properties
Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.17
TPSA: 83.12

Lipophilicity
ILOGP: 2.69
XLOGP3: 1.83
WLOGP: 2.01

MLOGP:0.39
Silicos ITLogP: 3.19
Consensus LogP:2.02

Water solubility
ESOL
LogS: -2.74
Solubility(mg/ml): 0.449000
Solubility(mol/l): 0.001820
Class: Soluble

Ali
LogS: -3.20
Solubility(mg/ml): 0.158000
Solubility(mol/l): 0.000637
Class: Soluble

SilicosIT
LogS: -4.27
Solubility(mg/ml): 0.013300
Solubility(mol/l): 0.000054
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.51
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.86
18029019

O=C(Nc1[n-]ncn1)COc1cccc(c1)C
Physiochemical Properties
Formula: C11H11N4O2
Mol.Weight: 231.23
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 60.64
TPSA: 77.00

Lipophilicity
ILOGP: 0.09
XLOGP3: 1.56
WLOGP: 0.57

MLOGP:0.76
Silicos ITLogP: 1.43
Consensus LogP:0.88

Water solubility
ESOL
LogS: -2.41
Solubility(mg/ml): 0.909000
Solubility(mol/l): 0.003930
Class: Soluble

Ali
LogS: -2.79
Solubility(mg/ml): 0.378000
Solubility(mol/l): 0.001630
Class: Soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.027800
Solubility(mol/l): 0.000120
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.60
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03
74330276

Nc1cnc2c(c1)[nH]c(n2)COc1ccccc1
Physiochemical Properties
Formula: C13H12N4O
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 69.27
TPSA: 76.82

Lipophilicity
ILOGP: 1.12
XLOGP3: 1.57
WLOGP: 1.98

MLOGP:0.92
Silicos ITLogP: 2.14
Consensus LogP:1.55

Water solubility
ESOL
LogS: -2.74
Solubility(mg/ml): 0.440000
Solubility(mol/l): 0.001830
Class: Soluble

Ali
LogS: -2.79
Solubility(mg/ml): 0.386000
Solubility(mol/l): 0.001610
Class: Soluble

SilicosIT
LogS: -4.85
Solubility(mg/ml): 0.003400
Solubility(mol/l): 0.000014
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.65
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
74327043

Fc1cnc2c(c1)[nH]c(n2)COc1ccccc1
Physiochemical Properties
Formula: C13H10FN3O
Mol.Weight: 243.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 64.83
TPSA: 50.80

Lipophilicity
ILOGP: 1.60
XLOGP3: 2.35
WLOGP: 2.94

MLOGP:1.89
Silicos ITLogP: 3.28
Consensus LogP:2.41

Water solubility
ESOL
LogS: -3.25
Solubility(mg/ml): 0.138000
Solubility(mol/l): 0.000566
Class: Soluble

Ali
LogS: -3.06
Solubility(mg/ml): 0.214000
Solubility(mol/l): 0.000878
Class: Soluble

SilicosIT
LogS: -5.49
Solubility(mg/ml): 0.000794
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.12
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
6725892

O=C(Cc1ccccc1C)Nc1scc(n1)C
Physiochemical Properties
Formula: C13H14N2OS
Mol.Weight: 246.33
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 70.85
TPSA: 70.23

Lipophilicity
ILOGP: 2.49
XLOGP3: 2.82
WLOGP: 2.75

MLOGP:1.92
Silicos ITLogP: 4.03
Consensus LogP:2.80

Water solubility
ESOL
LogS: -3.36
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000438
Class: Soluble

Ali
LogS: -3.95
Solubility(mg/ml): 0.027500
Solubility(mol/l): 0.000112
Class: Soluble

SilicosIT
LogS: -5.00
Solubility(mg/ml): 0.002480
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -5.80
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.41
463563

O=C(Nc1scc(n1)C)Cc1ccc(cc1)C
Physiochemical Properties
Formula: C13H14N2OS
Mol.Weight: 246.33
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 70.85
TPSA: 70.23

Lipophilicity
ILOGP: 2.48
XLOGP3: 2.82
WLOGP: 2.75

MLOGP:1.92
Silicos ITLogP: 4.03
Consensus LogP:2.80

Water solubility
ESOL
LogS: -3.36
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000438
Class: Soluble

Ali
LogS: -3.95
Solubility(mg/ml): 0.027500
Solubility(mol/l): 0.000112
Class: Soluble

SilicosIT
LogS: -5.00
Solubility(mg/ml): 0.002480
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -5.80
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.36
60344110

O=C(Cc1ccccc1O)Nc1[nH+]cccc1[O-]
Physiochemical Properties
Formula: C13H12N2O3
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 66.09
TPSA: 86.53

Lipophilicity
ILOGP: 1.52
XLOGP3: 1.25
WLOGP: 1.34

MLOGP:0.73
Silicos ITLogP: 1.44
Consensus LogP:1.25

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 1.040000
Solubility(mol/l): 0.004250
Class: Soluble

Ali
LogS: -2.67
Solubility(mg/ml): 0.528000
Solubility(mol/l): 0.002160
Class: Soluble

SilicosIT
LogS: -3.80
Solubility(mg/ml): 0.038400
Solubility(mol/l): 0.000157
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.90
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96
36281946

Nc1cccc2c1nc([nH]2)COc1ccccc1
Physiochemical Properties
Formula: C14H13N3O
Mol.Weight: 239.27
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 71.48
TPSA: 63.93

Lipophilicity
ILOGP: 1.74
XLOGP3: 2.31
WLOGP: 2.58

MLOGP:1.61
Silicos ITLogP: 2.69
Consensus LogP:2.19

Water solubility
ESOL
LogS: -3.20
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000635
Class: Soluble

Ali
LogS: -3.29
Solubility(mg/ml): 0.122000
Solubility(mol/l): 0.000512
Class: Soluble

SilicosIT
LogS: -5.22
Solubility(mg/ml): 0.001440
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.12
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.26
8700631

[NH3+][C@@H]([C@H](C(=O)[O-])O)c1ccc(cc1)C
Physiochemical Properties
Formula: C10H13NO3
Mol.Weight: 195.22
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 50.94
TPSA: 88.00

Lipophilicity
ILOGP: 1.15
XLOGP3: -2.16
WLOGP: -1.94

MLOGP:-3.13
Silicos ITLogP: 0.58
Consensus LogP:-1.10

Water solubility
ESOL
LogS: 0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.550000
Class: Highly soluble

Ali
LogS: 0.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.950000
Class: Highly soluble

SilicosIT
LogS: -1.32
Solubility(mg/ml): 9.240000
Solubility(mol/l): 0.047300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.02
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09
19398738

O=C(Nc1scc(n1)C)Cc1ccc(cc1)N
Physiochemical Properties
Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.28
TPSA: 96.25

Lipophilicity
ILOGP: 1.94
XLOGP3: 1.78
WLOGP: 2.03

MLOGP:1.06
Silicos ITLogP: 2.82
Consensus LogP:1.93

Water solubility
ESOL
LogS: -2.71
Solubility(mg/ml): 0.483000
Solubility(mol/l): 0.001950
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.094100
Solubility(mol/l): 0.000381
Class: Soluble

SilicosIT
LogS: -4.25
Solubility(mg/ml): 0.013900
Solubility(mol/l): 0.000056
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.54
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.30
57535487

[O-]C(=O)C[C@H](COc1cccc2c1nccc2)[NH3+]
Physiochemical Properties
Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 66.45
TPSA: 89.89

Lipophilicity
ILOGP: 1.45
XLOGP3: -1.77
WLOGP: -0.64

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

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.06
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
26262584

O=C(Nc1[n-]ncn1)COc1cccc(c1)F
Physiochemical Properties
Formula: C10H8FN4O2
Mol.Weight: 235.19
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 1
MR: 55.64
TPSA: 77.00

Lipophilicity
ILOGP: 0.07
XLOGP3: 1.29
WLOGP: 0.82

MLOGP:0.89
Silicos ITLogP: 1.38
Consensus LogP:0.89

Water solubility
ESOL
LogS: -2.26
Solubility(mg/ml): 1.290000
Solubility(mol/l): 0.005500
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.732000
Solubility(mol/l): 0.003110
Class: Soluble

SilicosIT
LogS: -3.81
Solubility(mg/ml): 0.036300
Solubility(mol/l): 0.000154
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.82
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
83330936

[O-]C(=O)[C@H](Cc1[nH]c2c(c1C)cccc2C)[NH3+]
Physiochemical Properties
Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 66.61
TPSA: 83.56

Lipophilicity
ILOGP: 1.34
XLOGP3: -0.52
WLOGP: -0.31

MLOGP:-2.58
Silicos ITLogP: 2.52
Consensus LogP:0.09

Water solubility
ESOL
LogS: -1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.071400
Class: Very soluble

Ali
LogS: -0.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.171000
Class: Very soluble

SilicosIT
LogS: -3.53
Solubility(mg/ml): 0.068100
Solubility(mol/l): 0.000293
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.09
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.48
3852303

[NH3+][C@@H]([C@H](C(=O)[O-])O)c1ccccc1
Physiochemical Properties
Formula: C9H11NO3
Mol.Weight: 181.19
Heavy atoms: 13
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 45.98
TPSA: 88.00

Lipophilicity
ILOGP: 0.79
XLOGP3: -2.52
WLOGP: -2.24

MLOGP:-3.43
Silicos ITLogP: 0.09
Consensus LogP:-1.46

Water solubility
ESOL
LogS: 0.48
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.020000
Class: Highly soluble

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

SilicosIT
LogS: -0.93
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.117000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.19
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96
19965560

c1ccc2c(c1)N[C@H](C2)c1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C15H13N3
Mol.Weight: 235.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 2
MR: 75.67
TPSA: 40.71

Lipophilicity
ILOGP: 2.04
XLOGP3: 3.07
WLOGP: 2.38

MLOGP:2.45
Silicos ITLogP: 3.33
Consensus LogP:2.65

Water solubility
ESOL
LogS: -3.78
Solubility(mg/ml): 0.038700
Solubility(mol/l): 0.000165
Class: Soluble

Ali
LogS: -3.59
Solubility(mg/ml): 0.060200
Solubility(mol/l): 0.000256
Class: Soluble

SilicosIT
LogS: -5.81
Solubility(mg/ml): 0.000367
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.56
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.62
22263300

O=C(Nc1[nH+]cccc1[O-])Cc1ccccc1
Physiochemical Properties
Formula: C13H12N2O2
Mol.Weight: 228.25
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 64.06
TPSA: 66.30

Lipophilicity
ILOGP: 1.72
XLOGP3: 1.60
WLOGP: 1.63

MLOGP:1.29
Silicos ITLogP: 1.92
Consensus LogP:1.63

Water solubility
ESOL
LogS: -2.52
Solubility(mg/ml): 0.687000
Solubility(mol/l): 0.003010
Class: Soluble

Ali
LogS: -2.60
Solubility(mg/ml): 0.568000
Solubility(mol/l): 0.002490
Class: Soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.009540
Solubility(mol/l): 0.000042
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.56
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.85
49340895

Cc1scc(n1)C(=O)N[C@@H](c1cccnc1)C
Physiochemical Properties
Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.17
TPSA: 83.12

Lipophilicity
ILOGP: 2.07
XLOGP3: 1.79
WLOGP: 2.01

MLOGP:0.39
Silicos ITLogP: 3.19
Consensus LogP:1.89

Water solubility
ESOL
LogS: -2.72
Solubility(mg/ml): 0.476000
Solubility(mol/l): 0.001920
Class: Soluble

Ali
LogS: -3.15
Solubility(mg/ml): 0.173000
Solubility(mol/l): 0.000701
Class: Soluble

SilicosIT
LogS: -4.27
Solubility(mg/ml): 0.013300
Solubility(mol/l): 0.000054
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.54
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.85
82260981

O=C(Nc1scc(n1)C)Cc1ccc(cc1)O
Physiochemical Properties
Formula: C12H12N2O2S
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 67.90
TPSA: 90.46

Lipophilicity
ILOGP: 1.96
XLOGP3: 2.10
WLOGP: 2.15

MLOGP:1.06
Silicos ITLogP: 3.06
Consensus LogP:2.07

Water solubility
ESOL
LogS: -2.92
Solubility(mg/ml): 0.300000
Solubility(mol/l): 0.001210
Class: Soluble

Ali
LogS: -3.63
Solubility(mg/ml): 0.058200
Solubility(mol/l): 0.000234
Class: Soluble

SilicosIT
LogS: -4.03
Solubility(mg/ml): 0.023000
Solubility(mol/l): 0.000093
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
42417992

O=C(Nc1scc(n1)C)Cc1cccc(c1)O
Physiochemical Properties
Formula: C12H12N2O2S
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 67.90
TPSA: 90.46

Lipophilicity
ILOGP: 1.94
XLOGP3: 2.10
WLOGP: 2.15

MLOGP:1.06
Silicos ITLogP: 3.06
Consensus LogP:2.06

Water solubility
ESOL
LogS: -2.92
Solubility(mg/ml): 0.300000
Solubility(mol/l): 0.001210
Class: Soluble

Ali
LogS: -3.63
Solubility(mg/ml): 0.058200
Solubility(mol/l): 0.000234
Class: Soluble

SilicosIT
LogS: -4.03
Solubility(mg/ml): 0.023000
Solubility(mol/l): 0.000093
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30
82530075

CC(CNC(=O)[C@H](CC(=O)[O-])[NH3+])C
Physiochemical Properties
Formula: C8H16N2O3
Mol.Weight: 188.22
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 47.37
TPSA: 96.87

Lipophilicity
ILOGP: 1.05
XLOGP3: -2.79
WLOGP: -2.49

MLOGP:-3.99
Silicos ITLogP: -0.40
Consensus LogP:-1.72

Water solubility
ESOL
LogS: 1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.264000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.43
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.07
20186214

O=C(Nc1scc(n1)C)Cc1cccc(c1)N
Physiochemical Properties
Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.28
TPSA: 96.25

Lipophilicity
ILOGP: 1.93
XLOGP3: 1.78
WLOGP: 2.03

MLOGP:1.06
Silicos ITLogP: 2.82
Consensus LogP:1.93

Water solubility
ESOL
LogS: -2.71
Solubility(mg/ml): 0.483000
Solubility(mol/l): 0.001950
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.094100
Solubility(mol/l): 0.000381
Class: Soluble

SilicosIT
LogS: -4.25
Solubility(mg/ml): 0.013900
Solubility(mol/l): 0.000056
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.54
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.36
71812357

O=C(Nc1[nH+]cccc1[O-])Cc1ccc(cc1)C
Physiochemical Properties
Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 69.03
TPSA: 66.30

Lipophilicity
ILOGP: 1.96
XLOGP3: 1.97
WLOGP: 1.94

MLOGP:1.56
Silicos ITLogP: 2.42
Consensus LogP:1.97

Water solubility
ESOL
LogS: -2.81
Solubility(mg/ml): 0.373000
Solubility(mol/l): 0.001540
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.249000
Solubility(mol/l): 0.001030
Class: Soluble

SilicosIT
LogS: -4.77
Solubility(mg/ml): 0.004150
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.38
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.94
83100862

[NH3+]C[C@@H](c1cn2c(n1)cccc2C)CC(=O)[O-]
Physiochemical Properties
Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 63.34
TPSA: 85.07

Lipophilicity
ILOGP: 1.72
XLOGP3: -1.47
WLOGP: -0.89

MLOGP:-3.27
Silicos ITLogP: 0.77
Consensus LogP:-0.63

Water solubility
ESOL
LogS: -0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.325000
Class: Very soluble

Ali
LogS: 0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.540000
Class: Highly soluble

SilicosIT
LogS: -2.35
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004440
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.77
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.78
43258689

O=C(Nc1scc(n1)C)NCc1cccnc1
Physiochemical Properties
Formula: C11H12N4OS
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 66.87
TPSA: 95.15

Lipophilicity
ILOGP: 2.12
XLOGP3: 1.12
WLOGP: 1.83

MLOGP:0.50
Silicos ITLogP: 2.23
Consensus LogP:1.56

Water solubility
ESOL
LogS: -2.23
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.005840
Class: Soluble

Ali
LogS: -2.71
Solubility(mg/ml): 0.482000
Solubility(mol/l): 0.001940
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012800
Solubility(mol/l): 0.000051
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.02
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
75976907

OCCc1nc2c(n1CC(=O)[O-])ccc(c2)N
Physiochemical Properties
Formula: C11H12N3O3
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 60.97
TPSA: 104.20

Lipophilicity
ILOGP: 0.80
XLOGP3: 0.06
WLOGP: -1.09

MLOGP:-0.15
Silicos ITLogP: 0.14
Consensus LogP:-0.05

Water solubility
ESOL
LogS: -1.46
Solubility(mg/ml): 8.160000
Solubility(mol/l): 0.034800
Class: Very soluble

Ali
LogS: -1.80
Solubility(mg/ml): 3.700000
Solubility(mol/l): 0.015800
Class: Very soluble

SilicosIT
LogS: -1.75
Solubility(mg/ml): 4.190000
Solubility(mol/l): 0.017900
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.69
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.26
8034657

Clc1cccc(c1)CNC(=O)c1ccccn1
Physiochemical Properties
Formula: C13H11ClN2O
Mol.Weight: 246.69
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 66.73
TPSA: 41.99

Lipophilicity
ILOGP: 2.08
XLOGP3: 2.58
WLOGP: 2.51

MLOGP:2.00
Silicos ITLogP: 3.04
Consensus LogP:2.44

Water solubility
ESOL
LogS: -3.25
Solubility(mg/ml): 0.138000
Solubility(mol/l): 0.000558
Class: Soluble

Ali
LogS: -3.11
Solubility(mg/ml): 0.191000
Solubility(mol/l): 0.000776
Class: Soluble

SilicosIT
LogS: -5.57
Solubility(mg/ml): 0.000666
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.97
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.66
72063741

O=C(Nc1ccccc1O)Cc1ccccc1O
Physiochemical Properties
Formula: C14H13NO3
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 69.29
TPSA: 69.56

Lipophilicity
ILOGP: 1.68
XLOGP3: 2.04
WLOGP: 2.09

MLOGP:1.81
Silicos ITLogP: 1.98
Consensus LogP:1.92

Water solubility
ESOL
LogS: -2.86
Solubility(mg/ml): 0.334000
Solubility(mol/l): 0.001370
Class: Soluble

Ali
LogS: -3.13
Solubility(mg/ml): 0.181000
Solubility(mol/l): 0.000743
Class: Soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.016200
Solubility(mol/l): 0.000067
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.34
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.69
75910965

C[C@H](c1ccccc1)NC(=O)c1n[nH]cn1
Physiochemical Properties
Formula: C11H12N4O
Mol.Weight: 216.24
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 58.67
TPSA: 70.67

Lipophilicity
ILOGP: 1.16
XLOGP3: 1.49
WLOGP: 0.97

MLOGP:0.50
Silicos ITLogP: 1.59
Consensus LogP:1.14

Water solubility
ESOL
LogS: -2.36
Solubility(mg/ml): 0.935000
Solubility(mol/l): 0.004320
Class: Soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.567000
Solubility(mol/l): 0.002620
Class: Soluble

SilicosIT
LogS: -3.82
Solubility(mg/ml): 0.032500
Solubility(mol/l): 0.000150
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.56
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.14
97256710

Cc1ccc2c(c1)c(n[nH]2)C(=O)Nc1n[nH]cn1
Physiochemical Properties
Formula: C11H10N6O
Mol.Weight: 242.24
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 65.21
TPSA: 99.35

Lipophilicity
ILOGP: 0.48
XLOGP3: 1.48
WLOGP: 1.05

MLOGP:0.48
Silicos ITLogP: 1.58
Consensus LogP:1.01

Water solubility
ESOL
LogS: -2.65
Solubility(mg/ml): 0.540000
Solubility(mol/l): 0.002230
Class: Soluble

Ali
LogS: -3.17
Solubility(mg/ml): 0.163000
Solubility(mol/l): 0.000671
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012500
Solubility(mol/l): 0.000052
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.73
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09
35694371

Nc1cccc(c1)C(=O)N[C@@H](c1ccccn1)C
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.93
TPSA: 68.01

Lipophilicity
ILOGP: 2.03
XLOGP3: 1.38
WLOGP: 1.84

MLOGP:1.15
Silicos ITLogP: 1.88
Consensus LogP:1.66

Water solubility
ESOL
LogS: -2.43
Solubility(mg/ml): 0.887000
Solubility(mol/l): 0.003680
Class: Soluble

Ali
LogS: -2.41
Solubility(mg/ml): 0.936000
Solubility(mol/l): 0.003880
Class: Soluble

SilicosIT
LogS: -4.63
Solubility(mg/ml): 0.005710
Solubility(mol/l): 0.000024
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.79
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.24
66135347

OCc1c(C)n[nH]c1COc1ccc(c(c1)C)C
Physiochemical Properties
Formula: C14H18N2O2
Mol.Weight: 246.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 70.59
TPSA: 58.14

Lipophilicity
ILOGP: 1.91
XLOGP3: 1.96
WLOGP: 2.10

MLOGP:1.41
Silicos ITLogP: 3.71
Consensus LogP:2.22

Water solubility
ESOL
LogS: -2.79
Solubility(mg/ml): 0.399000
Solubility(mol/l): 0.001620
Class: Soluble

Ali
LogS: -2.81
Solubility(mg/ml): 0.385000
Solubility(mol/l): 0.001560
Class: Soluble

SilicosIT
LogS: -4.89
Solubility(mg/ml): 0.003140
Solubility(mol/l): 0.000013
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.41
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52
75999736

OCCc1nc2c(n1CCC(=O)[O-])ccc(c2)N
Physiochemical Properties
Formula: C12H14N3O3
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 65.78
TPSA: 104.20

Lipophilicity
ILOGP: 0.85
XLOGP3: -0.20
WLOGP: -0.70

MLOGP:0.13
Silicos ITLogP: 0.51
Consensus LogP:0.12

Water solubility
ESOL
LogS: -1.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.050900
Class: Very soluble

Ali
LogS: -1.53
Solubility(mg/ml): 7.300000
Solubility(mol/l): 0.029400
Class: Very soluble

SilicosIT
LogS: -2.15
Solubility(mg/ml): 1.760000
Solubility(mol/l): 0.007080
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.96
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.19
11735078

COC(=O)[C@H]([C@@H](c1nc2c([nH]1)cccc2)O)O
Physiochemical Properties
Formula: C11H12N2O4
Mol.Weight: 236.22
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 3
MR: 59.09
TPSA: 95.44

Lipophilicity
ILOGP: 1.04
XLOGP3: -0.06
WLOGP: -0.19

MLOGP:-0.41
Silicos ITLogP: 0.97
Consensus LogP:0.27

Water solubility
ESOL
LogS: -1.39
Solubility(mg/ml): 9.520000
Solubility(mol/l): 0.040300
Class: Very soluble

Ali
LogS: -1.49
Solubility(mg/ml): 7.590000
Solubility(mol/l): 0.032100
Class: Very soluble

SilicosIT
LogS: -1.94
Solubility(mg/ml): 2.700000
Solubility(mol/l): 0.011400
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.78
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.91
82980129

[O-]C(=O)C[C@H](c1cc2c([nH]1)c(C)ccc2)[NH3+]
Physiochemical Properties
Formula: C12H14N2O2
Mol.Weight: 218.25
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 61.64
TPSA: 83.56

Lipophilicity
ILOGP: 1.31
XLOGP3: -1.44
WLOGP: -0.43

MLOGP:-2.85
Silicos ITLogP: 2.02
Consensus LogP:-0.28

Water solubility
ESOL
LogS: -0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.313000
Class: Very soluble

Ali
LogS: 0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.540000
Class: Highly soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.156000
Solubility(mol/l): 0.000714
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.65
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
83297586

[NH3+][C@@H](c1csc(n1)C1CC1)CC(=O)[O-]
Physiochemical Properties
Formula: C9H12N2O2S
Mol.Weight: 212.27
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 52.95
TPSA: 108.90

Lipophilicity
ILOGP: 1.52
XLOGP3: -2.32
WLOGP: -0.94

MLOGP:-3.78
Silicos ITLogP: 2.05
Consensus LogP:-0.70

Water solubility
ESOL
LogS: 0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.020000
Class: Highly soluble

Ali
LogS: 0.57
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.710000
Class: Highly soluble

SilicosIT
LogS: -1.37
Solubility(mg/ml): 9.080000
Solubility(mol/l): 0.042800
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.24
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.02
480150

O=C(Nc1ccccc1F)NCc1cccnc1
Physiochemical Properties
Formula: C13H12FN3O
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 66.19
TPSA: 54.02

Lipophilicity
ILOGP: 2.32
XLOGP3: 1.45
WLOGP: 2.62

MLOGP:1.83
Silicos ITLogP: 2.03
Consensus LogP:2.05

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.896000
Solubility(mol/l): 0.003650
Class: Soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.580000
Solubility(mol/l): 0.006450
Class: Soluble

SilicosIT
LogS: -5.28
Solubility(mg/ml): 0.001280
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.77
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.98
37177804

Nc1cccc(c1)[C@H](NC(=O)c1ccccn1)C
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.93
TPSA: 68.01

Lipophilicity
ILOGP: 1.68
XLOGP3: 1.68
WLOGP: 1.84

MLOGP:1.15
Silicos ITLogP: 1.88
Consensus LogP:1.64

Water solubility
ESOL
LogS: -2.62
Solubility(mg/ml): 0.574000
Solubility(mol/l): 0.002380
Class: Soluble

Ali
LogS: -2.72
Solubility(mg/ml): 0.457000
Solubility(mol/l): 0.001890
Class: Soluble

SilicosIT
LogS: -4.63
Solubility(mg/ml): 0.005710
Solubility(mol/l): 0.000024
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.58
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.15
53200499

Nc1ccccc1Cc1nc2c([nH]1)cccc2C
Physiochemical Properties
Formula: C15H15N3
Mol.Weight: 237.30
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 74.92
TPSA: 54.70

Lipophilicity
ILOGP: 2.09
XLOGP3: 3.13
WLOGP: 3.05

MLOGP:2.45
Silicos ITLogP: 3.66
Consensus LogP:2.87

Water solubility
ESOL
LogS: -3.77
Solubility(mg/ml): 0.040500
Solubility(mol/l): 0.000171
Class: Soluble

Ali
LogS: -3.95
Solubility(mg/ml): 0.026800
Solubility(mol/l): 0.000113
Class: Soluble

SilicosIT
LogS: -5.87
Solubility(mg/ml): 0.000322
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.53
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.02
12138163

O=C(Nc1cccc(c1)N)COc1ccccc1
Physiochemical Properties
Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 71.17
TPSA: 64.35

Lipophilicity
ILOGP: 2.08
XLOGP3: 2.05
WLOGP: 2.10

MLOGP:1.81
Silicos ITLogP: 1.76
Consensus LogP:1.96

Water solubility
ESOL
LogS: -2.80
Solubility(mg/ml): 0.387000
Solubility(mol/l): 0.001600
Class: Soluble

Ali
LogS: -3.03
Solubility(mg/ml): 0.226000
Solubility(mol/l): 0.000934
Class: Soluble

SilicosIT
LogS: -4.71
Solubility(mg/ml): 0.004760
Solubility(mol/l): 0.000020
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -6.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.94
27982462

O=C(Cn1nc(cc1C)C)NCc1cccnc1
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 68.32
TPSA: 59.81

Lipophilicity
ILOGP: 1.55
XLOGP3: 0.90
WLOGP: 1.06

MLOGP:0.37
Silicos ITLogP: 1.69
Consensus LogP:1.12

Water solubility
ESOL
LogS: -2.04
Solubility(mg/ml): 2.210000
Solubility(mol/l): 0.009040
Class: Soluble

Ali
LogS: -1.74
Solubility(mg/ml): 4.430000
Solubility(mol/l): 0.018100
Class: Very soluble

SilicosIT
LogS: -4.14
Solubility(mg/ml): 0.017500
Solubility(mol/l): 0.000072
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.15
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25
12981859

Cc1ccc(cc1)CNC(=O)c1ccc[nH]c1=O
Physiochemical Properties
Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 69.51
TPSA: 61.96

Lipophilicity
ILOGP: 2.35
XLOGP3: 2.10
WLOGP: 1.46

MLOGP:1.62
Silicos ITLogP: 3.04
Consensus LogP:2.11

Water solubility
ESOL
LogS: -2.89
Solubility(mg/ml): 0.309000
Solubility(mol/l): 0.001280
Class: Soluble

Ali
LogS: -3.03
Solubility(mg/ml): 0.225000
Solubility(mol/l): 0.000930
Class: Soluble

SilicosIT
LogS: -5.25
Solubility(mg/ml): 0.001370
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.29
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.83
51068715

CNc1cccc(n1)C(=O)NCc1ccccc1
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 71.03
TPSA: 54.02

Lipophilicity
ILOGP: 2.48
XLOGP3: 2.27
WLOGP: 1.71

MLOGP:1.56
Silicos ITLogP: 2.11
Consensus LogP:2.03

Water solubility
ESOL
LogS: -2.93
Solubility(mg/ml): 0.284000
Solubility(mol/l): 0.001180
Class: Soluble

Ali
LogS: -3.04
Solubility(mg/ml): 0.219000
Solubility(mol/l): 0.000909
Class: Soluble

SilicosIT
LogS: -5.39
Solubility(mg/ml): 0.000978
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.16
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96
76014003

[O-]C(=O)Cn1c2ccc(cc2nc1C([NH3+])(C)C)N
Physiochemical Properties
Formula: C12H16N4O2
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 68.46
TPSA: 111.61

Lipophilicity
ILOGP: 0.70
XLOGP3: -2.34
WLOGP: -1.25

MLOGP:-3.55
Silicos ITLogP: -0.05
Consensus LogP:-1.30

Water solubility
ESOL
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.837000
Class: Very soluble

Ali
LogS: 0.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.410000
Class: Highly soluble

SilicosIT
LogS: -1.98
Solubility(mg/ml): 2.630000
Solubility(mol/l): 0.010600
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.48
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.49
19752680

Nc1ccc(cc1)Cc1nc2c([nH]1)cc(cn2)C
Physiochemical Properties
Formula: C14H14N4
Mol.Weight: 238.29
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.14
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 72.71
TPSA: 67.59

Lipophilicity
ILOGP: 1.33
XLOGP3: 2.39
WLOGP: 2.45

MLOGP:1.75
Silicos ITLogP: 3.10
Consensus LogP:2.20

Water solubility
ESOL
LogS: -3.31
Solubility(mg/ml): 0.117000
Solubility(mol/l): 0.000492
Class: Soluble

Ali
LogS: -3.45
Solubility(mg/ml): 0.084400
Solubility(mol/l): 0.000354
Class: Soluble

SilicosIT
LogS: -5.50
Solubility(mg/ml): 0.000762
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.06
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.16
49550419

O=C(Nc1ccccc1[C@@H](O)C)Cn1cncn1
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 66.05
TPSA: 80.04

Lipophilicity
ILOGP: 1.41
XLOGP3: 1.07
WLOGP: 0.45

MLOGP:0.37
Silicos ITLogP: 0.42
Consensus LogP:0.74

Water solubility
ESOL
LogS: -2.16
Solubility(mg/ml): 1.690000
Solubility(mol/l): 0.006870
Class: Soluble

Ali
LogS: -2.34
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.004550
Class: Soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.04
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44
66135217

OCc1c(C)n[nH]c1COc1cc(C)cc(c1)C
Physiochemical Properties
Formula: C14H18N2O2
Mol.Weight: 246.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 70.59
TPSA: 58.14

Lipophilicity
ILOGP: 2.16
XLOGP3: 1.96
WLOGP: 2.10

MLOGP:1.41
Silicos ITLogP: 3.71
Consensus LogP:2.27

Water solubility
ESOL
LogS: -2.79
Solubility(mg/ml): 0.399000
Solubility(mol/l): 0.001620
Class: Soluble

Ali
LogS: -2.81
Solubility(mg/ml): 0.385000
Solubility(mol/l): 0.001560
Class: Soluble

SilicosIT
LogS: -4.89
Solubility(mg/ml): 0.003140
Solubility(mol/l): 0.000013
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.41
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52
82548339

[O-]C(=O)C[C@@H]([NH3+])C(=O)Nc1cccc(c1C)C
Physiochemical Properties
Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 64.10
TPSA: 96.87

Lipophilicity
ILOGP: 1.06
XLOGP3: -2.31
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.84

Water solubility
ESOL
LogS: 0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.660000
Class: Highly soluble

Ali
LogS: 0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.480000
Class: Highly soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.38
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24
11009203

O=C(c1cnccn1)NCc1ccc(c(c1)C)F
Physiochemical Properties
Formula: C13H12FN3O
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 64.44
TPSA: 54.88

Lipophilicity
ILOGP: 1.73
XLOGP3: 1.35
WLOGP: 2.12

MLOGP:1.02
Silicos ITLogP: 2.77
Consensus LogP:1.80

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.890000
Solubility(mol/l): 0.003630
Class: Soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.930000
Solubility(mol/l): 0.007860
Class: Soluble

SilicosIT
LogS: -5.25
Solubility(mg/ml): 0.001390
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.84
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91
36285624

COCc1nc2c(n1[C@@H](C(=O)[O-])C)cccc2N
Physiochemical Properties
Formula: C12H14N3O3
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 65.70
TPSA: 93.20

Lipophilicity
ILOGP: 1.14
XLOGP3: 0.54
WLOGP: -0.07

MLOGP:0.13
Silicos ITLogP: 0.49
Consensus LogP:0.45

Water solubility
ESOL
LogS: -1.83
Solubility(mg/ml): 3.710000
Solubility(mol/l): 0.014900
Class: Very soluble

Ali
LogS: -2.07
Solubility(mg/ml): 2.120000
Solubility(mol/l): 0.008540
Class: Soluble

SilicosIT
LogS: -2.07
Solubility(mg/ml): 2.090000
Solubility(mol/l): 0.008430
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.43
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.91
83367270

N#Cc1c(NCCc2ccccc2)[nH]c(c1C)C
Physiochemical Properties
Formula: C15H17N3
Mol.Weight: 239.32
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 74.04
TPSA: 51.61

Lipophilicity
ILOGP: 2.75
XLOGP3: 4.02
WLOGP: 2.97

MLOGP:2.03
Silicos ITLogP: 3.94
Consensus LogP:3.14

Water solubility
ESOL
LogS: -4.04
Solubility(mg/ml): 0.021600
Solubility(mol/l): 0.000090
Class: Moderately soluble

Ali
LogS: -4.81
Solubility(mg/ml): 0.003740
Solubility(mol/l): 0.000016
Class: Moderately soluble

SilicosIT
LogS: -5.85
Solubility(mg/ml): 0.000336
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: Yes
Log kp: -4.91
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 2.38
26462310

Cc1ccc2c(c1)[nH]c(n2)[C@H](c1ccccc1)O
Physiochemical Properties
Formula: C15H14N2O
Mol.Weight: 238.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 71.67
TPSA: 48.91

Lipophilicity
ILOGP: 1.48
XLOGP3: 2.70
WLOGP: 2.63

MLOGP:2.18
Silicos ITLogP: 3.59
Consensus LogP:2.52

Water solubility
ESOL
LogS: -3.50
Solubility(mg/ml): 0.074800
Solubility(mol/l): 0.000314
Class: Soluble

Ali
LogS: -3.38
Solubility(mg/ml): 0.099300
Solubility(mol/l): 0.000417
Class: Soluble

SilicosIT
LogS: -5.29
Solubility(mg/ml): 0.001210
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.84
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.50
76081995

Nc1ccc2c(c1)[nH]c(n2)[C@H](c1ccccc1)N
Physiochemical Properties
Formula: C14H14N4
Mol.Weight: 238.29
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 72.66
TPSA: 80.72

Lipophilicity
ILOGP: 1.24
XLOGP3: 1.40
WLOGP: 1.88

MLOGP:1.34
Silicos ITLogP: 2.13
Consensus LogP:1.60

Water solubility
ESOL
LogS: -2.68
Solubility(mg/ml): 0.493000
Solubility(mol/l): 0.002070
Class: Soluble

Ali
LogS: -2.70
Solubility(mg/ml): 0.476000
Solubility(mol/l): 0.002000
Class: Soluble

SilicosIT
LogS: -4.76
Solubility(mg/ml): 0.004090
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.76
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.50
82540402

[O-]C(=O)C[C@H](C(=O)Nc1cccc(c1)F)[NH3+]
Physiochemical Properties
Formula: C10H11FN2O3
Mol.Weight: 226.20
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 54.12
TPSA: 96.87

Lipophilicity
ILOGP: 0.75
XLOGP3: -2.46
WLOGP: -1.26

MLOGP:-2.96
Silicos ITLogP: 0.47
Consensus LogP:-1.09

Water solubility
ESOL
LogS: 0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.290000
Class: Highly soluble

Ali
LogS: 0.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.270000
Class: Highly soluble

SilicosIT
LogS: -2.15
Solubility(mg/ml): 1.590000
Solubility(mol/l): 0.007030
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.43
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13
31895731

Cc1ccc(cc1)Cc1nc2c([nH]1)ccc(c2)N
Physiochemical Properties
Formula: C15H15N3
Mol.Weight: 237.30
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 74.92
TPSA: 54.70

Lipophilicity
ILOGP: 1.86
XLOGP3: 3.13
WLOGP: 3.05

MLOGP:2.45
Silicos ITLogP: 3.66
Consensus LogP:2.83

Water solubility
ESOL
LogS: -3.77
Solubility(mg/ml): 0.040500
Solubility(mol/l): 0.000171
Class: Soluble

Ali
LogS: -3.95
Solubility(mg/ml): 0.026800
Solubility(mol/l): 0.000113
Class: Soluble

SilicosIT
LogS: -5.87
Solubility(mg/ml): 0.000322
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.53
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.99
76078926

OCc1nc2c(n1[C@@H](C(=O)[O-])C)ccc(c2)N
Physiochemical Properties
Formula: C11H12N3O3
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 60.97
TPSA: 104.20

Lipophilicity
ILOGP: 0.97
XLOGP3: 0.00
WLOGP: -0.72

MLOGP:-0.15
Silicos ITLogP: -0.03
Consensus LogP:0.02

Water solubility
ESOL
LogS: -1.49
Solubility(mg/ml): 7.650000
Solubility(mol/l): 0.032700
Class: Very soluble

Ali
LogS: -1.74
Solubility(mg/ml): 4.270000
Solubility(mol/l): 0.018200
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.73
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.63
72337944

O=C(Cn1nc(cc1C)N)Nc1ccccc1O
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 68.72
TPSA: 93.17

Lipophilicity
ILOGP: 1.43
XLOGP3: 0.93
WLOGP: 0.94

MLOGP:0.50
Silicos ITLogP: 0.18
Consensus LogP:0.79

Water solubility
ESOL
LogS: -2.14
Solubility(mg/ml): 1.780000
Solubility(mol/l): 0.007230
Class: Soluble

Ali
LogS: -2.47
Solubility(mg/ml): 0.829000
Solubility(mol/l): 0.003370
Class: Soluble

SilicosIT
LogS: -2.79
Solubility(mg/ml): 0.398000
Solubility(mol/l): 0.001610
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.14
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.25
57449845

OCCn1c2=[NH+]CCn2c2c1cccc2
Physiochemical Properties
Formula: C11H14N3O
Mol.Weight: 204.25
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 62.02
TPSA: 44.06

Lipophilicity
ILOGP: 1.74
XLOGP3: -0.07
WLOGP: -1.95

MLOGP:1.23
Silicos ITLogP: 1.40
Consensus LogP:0.47

Water solubility
ESOL
LogS: -1.37
Solubility(mg/ml): 8.630000
Solubility(mol/l): 0.042200
Class: Very soluble

Ali
LogS: -0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.395000
Class: Very soluble

SilicosIT
LogS: -2.10
Solubility(mg/ml): 1.610000
Solubility(mol/l): 0.007890
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.60
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.92
37177886

Cn1ncc(c1)C(=O)N[C@@H](c1ccccc1N)C
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.18
TPSA: 72.94

Lipophilicity
ILOGP: 1.70
XLOGP3: 1.28
WLOGP: 1.18

MLOGP:0.91
Silicos ITLogP: 0.85
Consensus LogP:1.18

Water solubility
ESOL
LogS: -2.35
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004470
Class: Soluble

Ali
LogS: -2.41
Solubility(mg/ml): 0.948000
Solubility(mol/l): 0.003880
Class: Soluble

SilicosIT
LogS: -3.40
Solubility(mg/ml): 0.097700
Solubility(mol/l): 0.000400
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.88
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.21
72337997

O=C(Nc1ccccc1O)Cn1cc(c(n1)N)C
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 68.72
TPSA: 93.17

Lipophilicity
ILOGP: 1.15
XLOGP3: 0.90
WLOGP: 0.94

MLOGP:0.50
Silicos ITLogP: 0.18
Consensus LogP:0.73

Water solubility
ESOL
LogS: -2.12
Solubility(mg/ml): 1.860000
Solubility(mol/l): 0.007550
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.891000
Solubility(mol/l): 0.003620
Class: Soluble

SilicosIT
LogS: -2.79
Solubility(mg/ml): 0.398000
Solubility(mol/l): 0.001610
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.16
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.30
16645007

Cc1ccc(cc1)CNC(=O)c1ccccc1O
Physiochemical Properties
Formula: C15H15NO2
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.91
TPSA: 49.33

Lipophilicity
ILOGP: 2.55
XLOGP3: 3.21
WLOGP: 2.48

MLOGP:2.65
Silicos ITLogP: 2.97
Consensus LogP:2.77

Water solubility
ESOL
LogS: -3.59
Solubility(mg/ml): 0.062400
Solubility(mol/l): 0.000258
Class: Soluble

Ali
LogS: -3.92
Solubility(mg/ml): 0.029100
Solubility(mol/l): 0.000121
Class: Soluble

SilicosIT
LogS: -5.14
Solubility(mg/ml): 0.001760
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.49
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.36
32819633

O=C(Nc1cccc2c1cccc2)CNC(=O)N
Physiochemical Properties
Formula: C13H13N3O2
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.08
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 69.17
TPSA: 84.22

Lipophilicity
ILOGP: 1.57
XLOGP3: 0.59
WLOGP: 1.26

MLOGP:1.36
Silicos ITLogP: 0.77
Consensus LogP:1.11

Water solubility
ESOL
LogS: -1.80
Solubility(mg/ml): 3.850000
Solubility(mol/l): 0.015800
Class: Very soluble

Ali
LogS: -1.93
Solubility(mg/ml): 2.840000
Solubility(mol/l): 0.011700
Class: Very soluble

SilicosIT
LogS: -4.13
Solubility(mg/ml): 0.018200
Solubility(mol/l): 0.000075
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.72
23143278

O=C(Cc1ccccc1Cl)Nc1[n-]ncn1
Physiochemical Properties
Formula: C10H8ClN4O
Mol.Weight: 235.65
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 59.16
TPSA: 67.77

Lipophilicity
ILOGP: 0.89
XLOGP3: 1.72
WLOGP: 1.08

MLOGP:1.58
Silicos ITLogP: 2.06
Consensus LogP:1.46

Water solubility
ESOL
LogS: -2.63
Solubility(mg/ml): 0.553000
Solubility(mol/l): 0.002350
Class: Soluble

Ali
LogS: -2.76
Solubility(mg/ml): 0.410000
Solubility(mol/l): 0.001740
Class: Soluble

SilicosIT
LogS: -4.41
Solubility(mg/ml): 0.009210
Solubility(mol/l): 0.000039
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.52
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.95
75999692

OCCc1nc2c(n1[C@@H](C(=O)[O-])C)ccc(c2)N
Physiochemical Properties
Formula: C12H14N3O3
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 65.78
TPSA: 104.20

Lipophilicity
ILOGP: 0.99
XLOGP3: 0.47
WLOGP: -0.53

MLOGP:0.13
Silicos ITLogP: 0.34
Consensus LogP:0.28

Water solubility
ESOL
LogS: -1.78
Solubility(mg/ml): 4.110000
Solubility(mol/l): 0.016500
Class: Very soluble

Ali
LogS: -2.23
Solubility(mg/ml): 1.470000
Solubility(mol/l): 0.005930
Class: Soluble

SilicosIT
LogS: -1.78
Solubility(mg/ml): 4.150000
Solubility(mol/l): 0.016700
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.48
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.80
36283665

C[C@@H](n1c(nc2c1cccc2N)C1CC1)C(=O)[O-]
Physiochemical Properties
Formula: C13H14N3O2
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 67.31
TPSA: 83.97

Lipophilicity
ILOGP: 1.32
XLOGP3: 1.43
WLOGP: 0.75

MLOGP:1.22
Silicos ITLogP: 1.08
Consensus LogP:1.16

Water solubility
ESOL
LogS: -2.43
Solubility(mg/ml): 0.913000
Solubility(mol/l): 0.003740
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.388000
Solubility(mol/l): 0.001590
Class: Soluble

SilicosIT
LogS: -2.14
Solubility(mg/ml): 1.760000
Solubility(mol/l): 0.007210
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.77
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.89
83336183

C[C@@H](n1c(nc2c1cccc2N)C1CC1)C(=O)[O-]
Physiochemical Properties
Formula: C13H14N3O2
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 67.31
TPSA: 83.97

Lipophilicity
ILOGP: 1.32
XLOGP3: 1.43
WLOGP: 0.75

MLOGP:1.22
Silicos ITLogP: 1.08
Consensus LogP:1.16

Water solubility
ESOL
LogS: -2.43
Solubility(mg/ml): 0.913000
Solubility(mol/l): 0.003740
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.388000
Solubility(mol/l): 0.001590
Class: Soluble

SilicosIT
LogS: -2.14
Solubility(mg/ml): 1.760000
Solubility(mol/l): 0.007210
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.77
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.89
20186407

O=C(Nc1ccccc1F)Cc1ccccc1N
Physiochemical Properties
Formula: C14H13FN2O
Mol.Weight: 244.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 69.60
TPSA: 55.12

Lipophilicity
ILOGP: 1.87
XLOGP3: 1.94
WLOGP: 2.83

MLOGP:2.79
Silicos ITLogP: 2.64
Consensus LogP:2.41

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

Ali
LogS: -2.72
Solubility(mg/ml): 0.463000
Solubility(mol/l): 0.001900
Class: Soluble

SilicosIT
LogS: -5.25
Solubility(mg/ml): 0.001390
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.41
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.71
8700649

COc1ccc(cc1)[C@H]([C@H](C(=O)[O-])O)[NH3+]
Physiochemical Properties
Formula: C10H13NO4
Mol.Weight: 211.21
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 52.47
TPSA: 97.23

Lipophilicity
ILOGP: 1.12
XLOGP3: -2.55
WLOGP: -2.24

MLOGP:-3.69
Silicos ITLogP: 0.14
Consensus LogP:-1.44

Water solubility
ESOL
LogS: 0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.660000
Class: Highly soluble

Ali
LogS: 1.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.085300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.40
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
96896277

COc1cccc2c1[nH]c(c2C)C[C@@H](C(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C13H16N2O3
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 68.13
TPSA: 92.79

Lipophilicity
ILOGP: 1.40
XLOGP3: -0.91
WLOGP: -0.61

MLOGP:-3.14
Silicos ITLogP: 2.07
Consensus LogP:-0.24

Water solubility
ESOL
LogS: -0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.122000
Class: Very soluble

Ali
LogS: -0.56
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.278000
Class: Very soluble

SilicosIT
LogS: -3.27
Solubility(mg/ml): 0.133000
Solubility(mol/l): 0.000535
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.46
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.59
74701357

O=C(Cc1ccc[nH]1)Nc1cccc(c1)F
Physiochemical Properties
Formula: C12H11FN2O
Mol.Weight: 218.23
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 59.55
TPSA: 44.89

Lipophilicity
ILOGP: 1.55
XLOGP3: 1.62
WLOGP: 2.56

MLOGP:1.64
Silicos ITLogP: 2.89
Consensus LogP:2.05

Water solubility
ESOL
LogS: -2.46
Solubility(mg/ml): 0.760000
Solubility(mol/l): 0.003480
Class: Soluble

Ali
LogS: -2.17
Solubility(mg/ml): 1.460000
Solubility(mol/l): 0.006680
Class: Soluble

SilicosIT
LogS: -4.82
Solubility(mg/ml): 0.003330
Solubility(mol/l): 0.000015
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.48
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.82
23142249

O=C(Cc1ccccc1C)Nc1[n-]ncn1
Physiochemical Properties
Formula: C11H11N4O
Mol.Weight: 215.23
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 59.12
TPSA: 67.77

Lipophilicity
ILOGP: 0.78
XLOGP3: 1.46
WLOGP: 0.73

MLOGP:1.31
Silicos ITLogP: 1.89
Consensus LogP:1.23

Water solubility
ESOL
LogS: -2.34
Solubility(mg/ml): 0.986000
Solubility(mol/l): 0.004580
Class: Soluble

Ali
LogS: -2.49
Solubility(mg/ml): 0.697000
Solubility(mol/l): 0.003240
Class: Soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.014300
Solubility(mol/l): 0.000066
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.58
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.93
76043568

Nc1ccc2c(c1)nc(n2N)Cc1ccccc1
Physiochemical Properties
Formula: C14H14N4
Mol.Weight: 238.29
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 73.73
TPSA: 69.86

Lipophilicity
ILOGP: 1.62
XLOGP3: 2.47
WLOGP: 1.94

MLOGP:2.42
Silicos ITLogP: 1.39
Consensus LogP:1.97

Water solubility
ESOL
LogS: -3.36
Solubility(mg/ml): 0.104000
Solubility(mol/l): 0.000438
Class: Soluble

Ali
LogS: -3.58
Solubility(mg/ml): 0.062500
Solubility(mol/l): 0.000262
Class: Soluble

SilicosIT
LogS: -4.30
Solubility(mg/ml): 0.012100
Solubility(mol/l): 0.000051
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.00
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.43
32876666

Fc1cccc(c1)NC(=O)[C@@H](c1ccccc1)O
Physiochemical Properties
Formula: C14H12FNO2
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 66.36
TPSA: 49.33

Lipophilicity
ILOGP: 2.06
XLOGP3: 2.24
WLOGP: 2.40

MLOGP:2.52
Silicos ITLogP: 2.58
Consensus LogP:2.36

Water solubility
ESOL
LogS: -3.00
Solubility(mg/ml): 0.245000
Solubility(mol/l): 0.000998
Class: Soluble

Ali
LogS: -2.91
Solubility(mg/ml): 0.301000
Solubility(mol/l): 0.001230
Class: Soluble

SilicosIT
LogS: -4.67
Solubility(mg/ml): 0.005210
Solubility(mol/l): 0.000021
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.21
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.11
23574634

Fc1cccc(c1)C(=O)NCc1ccc(n1C)C
Physiochemical Properties
Formula: C14H15FN2O
Mol.Weight: 246.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 68.10
TPSA: 34.03

Lipophilicity
ILOGP: 2.36
XLOGP3: 1.97
WLOGP: 2.67

MLOGP:2.17
Silicos ITLogP: 2.83
Consensus LogP:2.40

Water solubility
ESOL
LogS: -2.80
Solubility(mg/ml): 0.394000
Solubility(mol/l): 0.001600
Class: Soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.004900
Class: Soluble

SilicosIT
LogS: -4.76
Solubility(mg/ml): 0.004240
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.40
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91
57801316

[O-]C(=O)[C@@H](n1c(C)nc2c1cc(C)c(c2)C)C
Physiochemical Properties
Formula: C13H15N2O2
Mol.Weight: 231.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 65.34
TPSA: 57.95

Lipophilicity
ILOGP: 1.89
XLOGP3: 2.66
WLOGP: 1.27

MLOGP:1.78
Silicos ITLogP: 2.29
Consensus LogP:1.98

Water solubility
ESOL
LogS: -3.21
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000617
Class: Soluble

Ali
LogS: -3.53
Solubility(mg/ml): 0.068500
Solubility(mol/l): 0.000296
Class: Soluble

SilicosIT
LogS: -3.06
Solubility(mg/ml): 0.200000
Solubility(mol/l): 0.000863
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.82
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.49
5009560

Cc1ccccc1CCNc1[nH]nc(c(=O)n1)C
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 71.18
TPSA: 70.67

Lipophilicity
ILOGP: 1.89
XLOGP3: 1.47
WLOGP: 1.25

MLOGP:1.82
Silicos ITLogP: 2.91
Consensus LogP:1.87

Water solubility
ESOL
LogS: -2.51
Solubility(mg/ml): 0.755000
Solubility(mol/l): 0.003090
Class: Soluble

Ali
LogS: -2.56
Solubility(mg/ml): 0.672000
Solubility(mol/l): 0.002750
Class: Soluble

SilicosIT
LogS: -5.35
Solubility(mg/ml): 0.001100
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.75
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.67
75947416

[O-]C(=O)[C@@H](n1c(N)[nH+]c2c1ccc(c2)N)C
Physiochemical Properties
Formula: C10H12N4O2
Mol.Weight: 220.23
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 60.14
TPSA: 111.24

Lipophilicity
ILOGP: 0.43
XLOGP3: 0.51
WLOGP: -1.05

MLOGP:0.24
Silicos ITLogP: -0.62
Consensus LogP:-0.10

Water solubility
ESOL
LogS: -1.81
Solubility(mg/ml): 3.400000
Solubility(mol/l): 0.015500
Class: Very soluble

Ali
LogS: -2.42
Solubility(mg/ml): 0.844000
Solubility(mol/l): 0.003830
Class: Soluble

SilicosIT
LogS: -1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.065300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.28
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.55
4243978

Nc1ccc(cc1)Cc1[nH]c2c(n1)ccc(c2)N
Physiochemical Properties
Formula: C14H14N4
Mol.Weight: 238.29
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 3
MR: 74.36
TPSA: 80.72

Lipophilicity
ILOGP: 1.19
XLOGP3: 2.08
WLOGP: 2.33

MLOGP:1.61
Silicos ITLogP: 2.43
Consensus LogP:1.93

Water solubility
ESOL
LogS: -3.11
Solubility(mg/ml): 0.184000
Solubility(mol/l): 0.000772
Class: Soluble

Ali
LogS: -3.40
Solubility(mg/ml): 0.093800
Solubility(mol/l): 0.000394
Class: Soluble

SilicosIT
LogS: -5.12
Solubility(mg/ml): 0.001800
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.28
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.97
40707010

CNc1ncnc(c1N)NCc1ccc(cc1)C
Physiochemical Properties
Formula: C13H17N5
Mol.Weight: 243.31
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 74.50
TPSA: 75.86

Lipophilicity
ILOGP: 2.11
XLOGP3: 2.02
WLOGP: 1.50

MLOGP:0.81
Silicos ITLogP: 1.44
Consensus LogP:1.58

Water solubility
ESOL
LogS: -2.85
Solubility(mg/ml): 0.343000
Solubility(mol/l): 0.001410
Class: Soluble

Ali
LogS: -3.24
Solubility(mg/ml): 0.140000
Solubility(mol/l): 0.000575
Class: Soluble

SilicosIT
LogS: -5.10
Solubility(mg/ml): 0.001930
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.14
41603554

Fc1ccc(cc1)CCNc1[nH]nc(c(=O)n1)C
Physiochemical Properties
Formula: C12H13FN4O
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 66.18
TPSA: 70.67

Lipophilicity
ILOGP: 1.80
XLOGP3: 1.21
WLOGP: 1.50

MLOGP:1.95
Silicos ITLogP: 2.84
Consensus LogP:1.86

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 1.060000
Solubility(mol/l): 0.004260
Class: Soluble

Ali
LogS: -2.29
Solubility(mg/ml): 1.270000
Solubility(mol/l): 0.005120
Class: Soluble

SilicosIT
LogS: -5.24
Solubility(mg/ml): 0.001440
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.96
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.60
12545334

Fc1ccc(cc1)C(=O)N[C@@H](c1ccccn1)C
Physiochemical Properties
Formula: C14H13FN2O
Mol.Weight: 244.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 66.49
TPSA: 41.99

Lipophilicity
ILOGP: 2.52
XLOGP3: 2.16
WLOGP: 2.81

MLOGP:2.13
Silicos ITLogP: 3.02
Consensus LogP:2.53

Water solubility
ESOL
LogS: -2.94
Solubility(mg/ml): 0.278000
Solubility(mol/l): 0.001140
Class: Soluble

Ali
LogS: -2.67
Solubility(mg/ml): 0.517000
Solubility(mol/l): 0.002120
Class: Soluble

SilicosIT
LogS: -5.26
Solubility(mg/ml): 0.001330
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.26
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.20
83333782

[O-]C(=O)[C@H](Cc1[nH]c2c(c1C)cccc2O)[NH3+]
Physiochemical Properties
Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 63.66
TPSA: 103.79

Lipophilicity
ILOGP: 0.90
XLOGP3: -1.24
WLOGP: -0.92

MLOGP:-3.41
Silicos ITLogP: 1.55
Consensus LogP:-0.62

Water solubility
ESOL
LogS: -0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.197000
Class: Very soluble

Ali
LogS: -0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.360000
Class: Very soluble

SilicosIT
LogS: -2.57
Solubility(mg/ml): 0.629000
Solubility(mol/l): 0.002690
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.61
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
43866

O[C@H](c1nc2c([nH]1)cccc2)c1ccccc1
Physiochemical Properties
Formula: C14H12N2O
Mol.Weight: 224.26
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 66.71
TPSA: 48.91

Lipophilicity
ILOGP: 1.95
XLOGP3: 2.42
WLOGP: 2.32

MLOGP:1.93
Silicos ITLogP: 3.11
Consensus LogP:2.34

Water solubility
ESOL
LogS: -3.28
Solubility(mg/ml): 0.119000
Solubility(mol/l): 0.000530
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.182000
Solubility(mol/l): 0.000814
Class: Soluble

SilicosIT
LogS: -4.91
Solubility(mg/ml): 0.002770
Solubility(mol/l): 0.000012
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.95
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.31
59929519

Nc1cccc(c1)C(=O)NCc1ccc(nc1)C
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 71.09
TPSA: 68.01

Lipophilicity
ILOGP: 1.93
XLOGP3: 1.34
WLOGP: 1.76

MLOGP:1.15
Silicos ITLogP: 2.18
Consensus LogP:1.67

Water solubility
ESOL
LogS: -2.41
Solubility(mg/ml): 0.940000
Solubility(mol/l): 0.003890
Class: Soluble

Ali
LogS: -2.37
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004270
Class: Soluble

SilicosIT
LogS: -4.98
Solubility(mg/ml): 0.002510
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.82
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.72
19515353

[O-]C(=O)[C@@H](NC(=O)c1cccc(c1O)C)C
Physiochemical Properties
Formula: C11H12NO4
Mol.Weight: 222.22
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 55.87
TPSA: 89.46

Lipophilicity
ILOGP: 1.84
XLOGP3: 2.61
WLOGP: -0.43

MLOGP:0.87
Silicos ITLogP: 0.89
Consensus LogP:1.16

Water solubility
ESOL
LogS: -2.88
Solubility(mg/ml): 0.296000
Solubility(mol/l): 0.001330
Class: Soluble

Ali
LogS: -4.14
Solubility(mg/ml): 0.016200
Solubility(mol/l): 0.000073
Class: Moderately soluble

SilicosIT
LogS: -2.03
Solubility(mg/ml): 2.090000
Solubility(mol/l): 0.009400
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.80
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.90
48333410

Cc1ccc(o1)C(=O)N[C@@H](c1cccnc1)C
Physiochemical Properties
Formula: C13H14N2O2
Mol.Weight: 230.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 63.76
TPSA: 55.13

Lipophilicity
ILOGP: 2.13
XLOGP3: 1.82
WLOGP: 2.15

MLOGP:0.66
Silicos ITLogP: 2.48
Consensus LogP:1.85

Water solubility
ESOL
LogS: -2.63
Solubility(mg/ml): 0.541000
Solubility(mol/l): 0.002350
Class: Soluble

Ali
LogS: -2.60
Solubility(mg/ml): 0.582000
Solubility(mol/l): 0.002530
Class: Soluble

SilicosIT
LogS: -4.59
Solubility(mg/ml): 0.005970
Solubility(mol/l): 0.000026
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.41
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.76
83014143

[O-]C(=O)C[C@H](c1cc2c([nH]1)c(O)ccc2)[NH3+]
Physiochemical Properties
Formula: C11H12N2O3
Mol.Weight: 220.22
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 58.70
TPSA: 103.79

Lipophilicity
ILOGP: 0.78
XLOGP3: -2.16
WLOGP: -1.03

MLOGP:-3.69
Silicos ITLogP: 1.05
Consensus LogP:-1.01

Water solubility
ESOL
LogS: -0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.865000
Class: Very soluble

Ali
LogS: 0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.240000
Class: Highly soluble

SilicosIT
LogS: -2.18
Solubility(mg/ml): 1.440000
Solubility(mol/l): 0.006550
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.18
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.28
83113209

COc1cccc2c1[nH]c(c2)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 63.17
TPSA: 92.79

Lipophilicity
ILOGP: 1.30
XLOGP3: -1.83
WLOGP: -0.72

MLOGP:-3.41
Silicos ITLogP: 1.56
Consensus LogP:-0.62

Water solubility
ESOL
LogS: -0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.540000
Class: Very soluble

Ali
LogS: 0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.510000
Class: Highly soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.304000
Solubility(mol/l): 0.001300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.03
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44
75477259

O=C([C@H](c1ccccc1)O)Nc1nccs1
Physiochemical Properties
Formula: C11H10N2O2S
Mol.Weight: 234.27
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 62.08
TPSA: 90.46

Lipophilicity
ILOGP: 1.61
XLOGP3: 1.80
WLOGP: 1.30

MLOGP:0.51
Silicos ITLogP: 2.27
Consensus LogP:1.50

Water solubility
ESOL
LogS: -2.67
Solubility(mg/ml): 0.499000
Solubility(mol/l): 0.002130
Class: Soluble

Ali
LogS: -3.32
Solubility(mg/ml): 0.112000
Solubility(mol/l): 0.000480
Class: Soluble

SilicosIT
LogS: -3.29
Solubility(mg/ml): 0.120000
Solubility(mol/l): 0.000511
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.45
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66
89290618

O=C(Nc1cnccc1C)N[C@H](c1ccco1)C
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 68.27
TPSA: 67.16

Lipophilicity
ILOGP: 2.38
XLOGP3: 1.22
WLOGP: 2.35

MLOGP:0.64
Silicos ITLogP: 1.70
Consensus LogP:1.66

Water solubility
ESOL
LogS: -2.25
Solubility(mg/ml): 1.370000
Solubility(mol/l): 0.005600
Class: Soluble

Ali
LogS: -2.23
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.005920
Class: Soluble

SilicosIT
LogS: -4.64
Solubility(mg/ml): 0.005660
Solubility(mol/l): 0.000023
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.93
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.04
82529298

CCCNC(=O)[C@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C7H14N2O3
Mol.Weight: 174.20
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 42.56
TPSA: 96.87

Lipophilicity
ILOGP: 0.94
XLOGP3: -3.22
WLOGP: -2.74

MLOGP:-4.32
Silicos ITLogP: -0.62
Consensus LogP:-1.99

Water solubility
ESOL
LogS: 1.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.287000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.65
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97
8700613

[NH3+][C@@H]([C@H](C(=O)[O-])O)c1ccc(cc1)C(F)(F)F
Physiochemical Properties
Formula: C10H10F3NO3
Mol.Weight: 249.19
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 50.98
TPSA: 88.00

Lipophilicity
ILOGP: 1.15
XLOGP3: -1.64
WLOGP: -0.07

MLOGP:-2.43
Silicos ITLogP: 1.22
Consensus LogP:-0.36

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.98
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
75947429

COc1ccc2c(c1)[nH+]c(n2CCC(=O)[O-])N
Physiochemical Properties
Formula: C11H13N3O3
Mol.Weight: 235.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 62.23
TPSA: 94.45

Lipophilicity
ILOGP: 0.83
XLOGP3: 0.30
WLOGP: -0.81

MLOGP:0.53
Silicos ITLogP: 0.29
Consensus LogP:0.23

Water solubility
ESOL
LogS: -1.62
Solubility(mg/ml): 5.710000
Solubility(mol/l): 0.024300
Class: Very soluble

Ali
LogS: -1.85
Solubility(mg/ml): 3.350000
Solubility(mol/l): 0.014300
Class: Very soluble

SilicosIT
LogS: -2.04
Solubility(mg/ml): 2.120000
Solubility(mol/l): 0.009020
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.52
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.98
75999714

OCCc1nc2c(n1CCC(=O)[O-])cccc2
Physiochemical Properties
Formula: C12H13N2O3
Mol.Weight: 233.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 61.37
TPSA: 78.18

Lipophilicity
ILOGP: 1.40
XLOGP3: 0.48
WLOGP: -0.29

MLOGP:0.68
Silicos ITLogP: 1.22
Consensus LogP:0.70

Water solubility
ESOL
LogS: -1.65
Solubility(mg/ml): 5.220000
Solubility(mol/l): 0.022400
Class: Very soluble

Ali
LogS: -1.69
Solubility(mg/ml): 4.750000
Solubility(mol/l): 0.020400
Class: Very soluble

SilicosIT
LogS: -2.51
Solubility(mg/ml): 0.719000
Solubility(mol/l): 0.003080
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.38
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00
43450732

COCCNC(=O)Nc1cccc(c1F)Cl
Physiochemical Properties
Formula: C10H12ClFN2O2
Mol.Weight: 246.67
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 59.61
TPSA: 50.36

Lipophilicity
ILOGP: 2.20
XLOGP3: 1.51
WLOGP: 2.48

MLOGP:2.20
Silicos ITLogP: 1.95
Consensus LogP:2.07

Water solubility
ESOL
LogS: -2.20
Solubility(mg/ml): 1.550000
Solubility(mol/l): 0.006280
Class: Soluble

Ali
LogS: -2.18
Solubility(mg/ml): 1.650000
Solubility(mol/l): 0.006670
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012700
Solubility(mol/l): 0.000052
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.73
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17
83330477

[O-]C(=O)[C@H](Cc1ccc2c(n1)c(O)ccc2)[NH3+]
Physiochemical Properties
Formula: C12H12N2O3
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 62.14
TPSA: 100.89

Lipophilicity
ILOGP: 1.34
XLOGP3: -1.37
WLOGP: -1.16

MLOGP:-3.45
Silicos ITLogP: 0.99
Consensus LogP:-0.73

Water solubility
ESOL
LogS: -0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.222000
Class: Very soluble

Ali
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.565000
Class: Very soluble

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.582000
Solubility(mol/l): 0.002510
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.69
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
26462372

Fc1ccc2c(c1)[nH]c(n2)[C@H](c1ccccc1)O
Physiochemical Properties
Formula: C14H11FN2O
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 66.67
TPSA: 48.91

Lipophilicity
ILOGP: 1.45
XLOGP3: 2.43
WLOGP: 2.88

MLOGP:2.32
Silicos ITLogP: 3.51
Consensus LogP:2.52

Water solubility
ESOL
LogS: -3.36
Solubility(mg/ml): 0.106000
Solubility(mol/l): 0.000439
Class: Soluble

Ali
LogS: -3.10
Solubility(mg/ml): 0.192000
Solubility(mol/l): 0.000794
Class: Soluble

SilicosIT
LogS: -5.19
Solubility(mg/ml): 0.001570
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.05
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.60
12526666

O=C(Nc1ncccc1C)Cc1ccccc1C
Physiochemical Properties
Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 72.97
TPSA: 41.99

Lipophilicity
ILOGP: 2.55
XLOGP3: 2.69
WLOGP: 2.69

MLOGP:2.40
Silicos ITLogP: 3.40
Consensus LogP:2.75

Water solubility
ESOL
LogS: -3.25
Solubility(mg/ml): 0.134000
Solubility(mol/l): 0.000557
Class: Soluble

Ali
LogS: -3.22
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000596
Class: Soluble

SilicosIT
LogS: -5.73
Solubility(mg/ml): 0.000450
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.86
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.04
39956826

Clc1cccc(n1)C(=O)NCc1ccccc1
Physiochemical Properties
Formula: C13H11ClN2O
Mol.Weight: 246.69
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 66.73
TPSA: 41.99

Lipophilicity
ILOGP: 2.67
XLOGP3: 2.92
WLOGP: 2.51

MLOGP:2.00
Silicos ITLogP: 3.04
Consensus LogP:2.63

Water solubility
ESOL
LogS: -3.47
Solubility(mg/ml): 0.084100
Solubility(mol/l): 0.000341
Class: Soluble

Ali
LogS: -3.46
Solubility(mg/ml): 0.084900
Solubility(mol/l): 0.000344
Class: Soluble

SilicosIT
LogS: -5.57
Solubility(mg/ml): 0.000666
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.73
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.84
41528281

Cc1ccc(o1)CNc1ncnc2c1[nH]nc2C
Physiochemical Properties
Formula: C12H13N5O
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 67.67
TPSA: 79.63

Lipophilicity
ILOGP: 1.61
XLOGP3: 1.63
WLOGP: 1.83

MLOGP:0.42
Silicos ITLogP: 2.39
Consensus LogP:1.58

Water solubility
ESOL
LogS: -2.75
Solubility(mg/ml): 0.430000
Solubility(mol/l): 0.001770
Class: Soluble

Ali
LogS: -2.91
Solubility(mg/ml): 0.296000
Solubility(mol/l): 0.001220
Class: Soluble

SilicosIT
LogS: -5.13
Solubility(mg/ml): 0.001790
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.55
32540565

Cc1csc2c1ncn(c2=O)Cc1ncc[nH]1
Physiochemical Properties
Formula: C11H10N4OS
Mol.Weight: 246.29
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.18
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 66.74
TPSA: 91.81

Lipophilicity
ILOGP: 1.17
XLOGP3: 0.94
WLOGP: 1.54

MLOGP:0.61
Silicos ITLogP: 3.05
Consensus LogP:1.46

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.901000
Solubility(mol/l): 0.003660
Class: Soluble

Ali
LogS: -2.45
Solubility(mg/ml): 0.865000
Solubility(mol/l): 0.003510
Class: Soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.036300
Solubility(mol/l): 0.000147
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.13
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.64
69529878

Cc1ccc(cn1)CNC(=O)c1cccc(n1)C
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 69.45
TPSA: 54.88

Lipophilicity
ILOGP: 2.51
XLOGP3: 1.69
WLOGP: 1.87

MLOGP:0.88
Silicos ITLogP: 2.85
Consensus LogP:1.96

Water solubility
ESOL
LogS: -2.63
Solubility(mg/ml): 0.566000
Solubility(mol/l): 0.002340
Class: Soluble

Ali
LogS: -2.46
Solubility(mg/ml): 0.842000
Solubility(mol/l): 0.003490
Class: Soluble

SilicosIT
LogS: -5.36
Solubility(mg/ml): 0.001060
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -6.57
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99
8700625

[O-]C(=O)[C@@H]([C@@H](c1cccc(c1)C)[NH3+])O
Physiochemical Properties
Formula: C10H13NO3
Mol.Weight: 195.22
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 50.94
TPSA: 88.00

Lipophilicity
ILOGP: 1.05
XLOGP3: -2.16
WLOGP: -1.94

MLOGP:-3.13
Silicos ITLogP: 0.58
Consensus LogP:-1.12

Water solubility
ESOL
LogS: 0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.550000
Class: Highly soluble

Ali
LogS: 0.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.950000
Class: Highly soluble

SilicosIT
LogS: -1.32
Solubility(mg/ml): 9.240000
Solubility(mol/l): 0.047300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.02
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13
41050633

Nc1n[nH]c(n1)CCNc1ccccc1
Physiochemical Properties
Formula: C10H13N5
Mol.Weight: 203.24
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 59.39
TPSA: 79.62

Lipophilicity
ILOGP: 0.87
XLOGP3: 1.61
WLOGP: 0.86

MLOGP:0.96
Silicos ITLogP: 1.16
Consensus LogP:1.09

Water solubility
ESOL
LogS: -2.39
Solubility(mg/ml): 0.822000
Solubility(mol/l): 0.004050
Class: Soluble

Ali
LogS: -2.89
Solubility(mg/ml): 0.259000
Solubility(mol/l): 0.001280
Class: Soluble

SilicosIT
LogS: -3.89
Solubility(mg/ml): 0.026300
Solubility(mol/l): 0.000129
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.40
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
38055011

Nc1cccc(c1)OCc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C14H13N3O
Mol.Weight: 239.27
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 71.48
TPSA: 63.93

Lipophilicity
ILOGP: 1.86
XLOGP3: 2.31
WLOGP: 2.58

MLOGP:1.61
Silicos ITLogP: 2.69
Consensus LogP:2.21

Water solubility
ESOL
LogS: -3.20
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000635
Class: Soluble

Ali
LogS: -3.29
Solubility(mg/ml): 0.122000
Solubility(mol/l): 0.000512
Class: Soluble

SilicosIT
LogS: -5.22
Solubility(mg/ml): 0.001440
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.12
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.14
37395387

O=C(Nc1cc(nn1C)C)CNc1ccccc1
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 71.59
TPSA: 58.95

Lipophilicity
ILOGP: 1.47
XLOGP3: 1.85
WLOGP: 1.40

MLOGP:1.32
Silicos ITLogP: 1.09
Consensus LogP:1.42

Water solubility
ESOL
LogS: -2.64
Solubility(mg/ml): 0.557000
Solubility(mol/l): 0.002280
Class: Soluble

Ali
LogS: -2.71
Solubility(mg/ml): 0.478000
Solubility(mol/l): 0.001950
Class: Soluble

SilicosIT
LogS: -4.17
Solubility(mg/ml): 0.016700
Solubility(mol/l): 0.000068
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.48
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21
63063453

O=C([C@H](c1ccccc1)O)Nc1ccc(cc1)N
Physiochemical Properties
Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 70.81
TPSA: 75.35

Lipophilicity
ILOGP: 1.35
XLOGP3: 1.46
WLOGP: 1.43

MLOGP:1.54
Silicos ITLogP: 1.44
Consensus LogP:1.44

Water solubility
ESOL
LogS: -2.49
Solubility(mg/ml): 0.782000
Solubility(mol/l): 0.003230
Class: Soluble

Ali
LogS: -2.65
Solubility(mg/ml): 0.544000
Solubility(mol/l): 0.002250
Class: Soluble

SilicosIT
LogS: -4.04
Solubility(mg/ml): 0.022300
Solubility(mol/l): 0.000092
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.74
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.99
71558875

[O-]C(=O)CCc1[nH]c([nH+]c1C)c1cccc(c1)C
Physiochemical Properties
Formula: C14H16N2O2
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 69.26
TPSA: 70.06

Lipophilicity
ILOGP: 1.81
XLOGP3: 2.28
WLOGP: 0.80

MLOGP:1.74
Silicos ITLogP: 3.59
Consensus LogP:2.04

Water solubility
ESOL
LogS: -2.98
Solubility(mg/ml): 0.256000
Solubility(mol/l): 0.001050
Class: Soluble

Ali
LogS: -3.39
Solubility(mg/ml): 0.099900
Solubility(mol/l): 0.000409
Class: Soluble

SilicosIT
LogS: -4.72
Solubility(mg/ml): 0.004700
Solubility(mol/l): 0.000019
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.17
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52
83339281

[NH3+][C@@H](c1csc(n1)C1CCCC1)CC(=O)[O-]
Physiochemical Properties
Formula: C11H16N2O2S
Mol.Weight: 240.32
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 62.57
TPSA: 108.90

Lipophilicity
ILOGP: 1.97
XLOGP3: -1.24
WLOGP: -0.10

MLOGP:-3.19
Silicos ITLogP: 2.54
Consensus LogP:0.00

Water solubility
ESOL
LogS: -0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.305000
Class: Very soluble

Ali
LogS: -0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.281000
Class: Very soluble

SilicosIT
LogS: -1.93
Solubility(mg/ml): 2.840000
Solubility(mol/l): 0.011800
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.65
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.24
20035856

O=C(Nc1cccc(c1)F)CNc1ccccc1
Physiochemical Properties
Formula: C14H13FN2O
Mol.Weight: 244.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 69.54
TPSA: 41.13

Lipophilicity
ILOGP: 1.79
XLOGP3: 2.91
WLOGP: 2.91

MLOGP:2.79
Silicos ITLogP: 2.58
Consensus LogP:2.60

Water solubility
ESOL
LogS: -3.35
Solubility(mg/ml): 0.109000
Solubility(mol/l): 0.000446
Class: Soluble

Ali
LogS: -3.43
Solubility(mg/ml): 0.089800
Solubility(mol/l): 0.000368
Class: Soluble

SilicosIT
LogS: -5.66
Solubility(mg/ml): 0.000539
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.72
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.80
26261209

O=C(Nc1ncn[n-]1)Cc1ccc(cc1)C
Physiochemical Properties
Formula: C11H11N4O
Mol.Weight: 215.23
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 59.12
TPSA: 67.77

Lipophilicity
ILOGP: 0.99
XLOGP3: 1.46
WLOGP: 0.73

MLOGP:1.31
Silicos ITLogP: 1.89
Consensus LogP:1.28

Water solubility
ESOL
LogS: -2.34
Solubility(mg/ml): 0.986000
Solubility(mol/l): 0.004580
Class: Soluble

Ali
LogS: -2.49
Solubility(mg/ml): 0.697000
Solubility(mol/l): 0.003240
Class: Soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.014300
Solubility(mol/l): 0.000066
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.58
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.86
37288935

Cc1ccc2c(c1)[nH]c(n2)[C@H]1Cc2c(N1)cccc2
Physiochemical Properties
Formula: C16H15N3
Mol.Weight: 249.31
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.19
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 2
MR: 80.64
TPSA: 40.71

Lipophilicity
ILOGP: 1.89
XLOGP3: 3.43
WLOGP: 2.68

MLOGP:2.70
Silicos ITLogP: 3.81
Consensus LogP:2.90

Water solubility
ESOL
LogS: -4.06
Solubility(mg/ml): 0.021500
Solubility(mol/l): 0.000086
Class: Moderately soluble

Ali
LogS: -3.97
Solubility(mg/ml): 0.027000
Solubility(mol/l): 0.000108
Class: Soluble

SilicosIT
LogS: -6.19
Solubility(mg/ml): 0.000160
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.39
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.76
8700595

[NH3+][C@@H]([C@H](C(=O)[O-])O)c1ccc(cc1)F
Physiochemical Properties
Formula: C9H10FNO3
Mol.Weight: 199.18
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 45.94
TPSA: 88.00

Lipophilicity
ILOGP: 1.01
XLOGP3: -2.42
WLOGP: -1.68

MLOGP:-3.01
Silicos ITLogP: 0.53
Consensus LogP:-1.11

Water solubility
ESOL
LogS: 0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.140000
Class: Highly soluble

Ali
LogS: 1.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.060500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.23
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
75450217

CCC(=O)Nc1ccc(cc1)[C@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 63.94
TPSA: 96.87

Lipophilicity
ILOGP: 1.37
XLOGP3: -2.32
WLOGP: -1.06

MLOGP:-2.80
Silicos ITLogP: 0.91
Consensus LogP:-0.78

Water solubility
ESOL
LogS: 0.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.960000
Class: Highly soluble

Ali
LogS: 0.82
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.640000
Class: Highly soluble

SilicosIT
LogS: -2.67
Solubility(mg/ml): 0.511000
Solubility(mol/l): 0.002160
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.39
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.89
33849405

[O-]C(=O)[C@H]1NC(=C2C(=c3ccccc3=[NH+]2)C1)C
Physiochemical Properties
Formula: C13H12N2O2
Mol.Weight: 228.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.23
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 68.78
TPSA: 66.13

Lipophilicity
ILOGP: 1.58
XLOGP3: 1.11
WLOGP: -3.87

MLOGP:-1.46
Silicos ITLogP: 2.24
Consensus LogP:-0.08

Water solubility
ESOL
LogS: -2.15
Solubility(mg/ml): 1.620000
Solubility(mol/l): 0.007090
Class: Soluble

Ali
LogS: -2.09
Solubility(mg/ml): 1.850000
Solubility(mol/l): 0.008100
Class: Soluble

SilicosIT
LogS: -3.37
Solubility(mg/ml): 0.097100
Solubility(mol/l): 0.000426
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.90
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 4.11
48484629

O=C(c1ccc[nH]1)NCc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C13H12N4O
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 67.93
TPSA: 73.57

Lipophilicity
ILOGP: 1.07
XLOGP3: 1.42
WLOGP: 1.67

MLOGP:0.62
Silicos ITLogP: 2.51
Consensus LogP:1.46

Water solubility
ESOL
LogS: -2.54
Solubility(mg/ml): 0.700000
Solubility(mol/l): 0.002910
Class: Soluble

Ali
LogS: -2.57
Solubility(mg/ml): 0.647000
Solubility(mol/l): 0.002690
Class: Soluble

SilicosIT
LogS: -5.05
Solubility(mg/ml): 0.002140
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.76
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.71
10809228

O=C(Nc1ccccc1Cl)Cn1cncc1
Physiochemical Properties
Formula: C11H10ClN3O
Mol.Weight: 235.67
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 62.33
TPSA: 46.92

Lipophilicity
ILOGP: 1.90
XLOGP3: 1.64
WLOGP: 1.98

MLOGP:1.06
Silicos ITLogP: 1.53
Consensus LogP:1.62

Water solubility
ESOL
LogS: -2.58
Solubility(mg/ml): 0.621000
Solubility(mol/l): 0.002640
Class: Soluble

Ali
LogS: -2.24
Solubility(mg/ml): 1.360000
Solubility(mol/l): 0.005780
Class: Soluble

SilicosIT
LogS: -3.96
Solubility(mg/ml): 0.026100
Solubility(mol/l): 0.000111
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.57
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.90
32036768

COCc1ccc(cc1)CNC(=O)c1ccco1
Physiochemical Properties
Formula: C14H15NO3
Mol.Weight: 245.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 67.05
TPSA: 51.47

Lipophilicity
ILOGP: 2.58
XLOGP3: 1.46
WLOGP: 2.05

MLOGP:0.92
Silicos ITLogP: 2.73
Consensus LogP:1.95

Water solubility
ESOL
LogS: -2.34
Solubility(mg/ml): 1.130000
Solubility(mol/l): 0.004610
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.750000
Solubility(mol/l): 0.007130
Class: Soluble

SilicosIT
LogS: -5.07
Solubility(mg/ml): 0.002080
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.76
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
72063404

O=C(N[C@H](c1ccncc1)C)Nc1ccn(n1)C
Physiochemical Properties
Formula: C12H15N5O
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 68.08
TPSA: 71.84

Lipophilicity
ILOGP: 2.10
XLOGP3: 0.40
WLOGP: 1.18

MLOGP:0.78
Silicos ITLogP: 0.25
Consensus LogP:0.94

Water solubility
ESOL
LogS: -1.73
Solubility(mg/ml): 4.520000
Solubility(mol/l): 0.018400
Class: Very soluble

Ali
LogS: -1.47
Solubility(mg/ml): 8.220000
Solubility(mol/l): 0.033500
Class: Very soluble

SilicosIT
LogS: -3.44
Solubility(mg/ml): 0.089900
Solubility(mol/l): 0.000366
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.51
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.76
83132146

[O-]C(=O)C[C@H](c1cc2c([nH]1)cccc2Cl)[NH3+]
Physiochemical Properties
Formula: C11H11ClN2O2
Mol.Weight: 238.67
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 61.68
TPSA: 83.56

Lipophilicity
ILOGP: 1.15
XLOGP3: -1.18
WLOGP: -0.08

MLOGP:-2.58
Silicos ITLogP: 2.17
Consensus LogP:-0.10

Water solubility
ESOL
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.160000
Class: Very soluble

Ali
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.829000
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.59
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.28
9927129

[O-]C(=O)[C@H](Sc1c2nc[nH]c2nc([nH+]1)N)C
Physiochemical Properties
Formula: C8H9N5O2S
Mol.Weight: 239.25
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 58.15
TPSA: 147.16

Lipophilicity
ILOGP: 0.38
XLOGP3: 0.59
WLOGP: -1.41

MLOGP:-0.78
Silicos ITLogP: 0.26
Consensus LogP:-0.19

Water solubility
ESOL
LogS: -1.91
Solubility(mg/ml): 2.920000
Solubility(mol/l): 0.012200
Class: Very soluble

Ali
LogS: -3.25
Solubility(mg/ml): 0.133000
Solubility(mol/l): 0.000557
Class: Soluble

SilicosIT
LogS: -1.74
Solubility(mg/ml): 4.400000
Solubility(mol/l): 0.018400
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.34
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.00
17354630

Nc1ncc2c(n1)nc([nH]2)[C@H](c1ccccc1)O
Physiochemical Properties
Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 3
MR: 66.70
TPSA: 100.71

Lipophilicity
ILOGP: 0.96
XLOGP3: 0.60
WLOGP: 0.70

MLOGP:-0.02
Silicos ITLogP: 1.28
Consensus LogP:0.70

Water solubility
ESOL
LogS: -2.20
Solubility(mg/ml): 1.530000
Solubility(mol/l): 0.006330
Class: Soluble

Ali
LogS: -2.29
Solubility(mg/ml): 1.240000
Solubility(mol/l): 0.005140
Class: Soluble

SilicosIT
LogS: -3.80
Solubility(mg/ml): 0.037900
Solubility(mol/l): 0.000157
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -7.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69
35691874

Nc1cccc(c1)C(=O)N[C@@H](c1cccnc1)C
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.93
TPSA: 68.01

Lipophilicity
ILOGP: 1.85
XLOGP3: 1.34
WLOGP: 1.84

MLOGP:1.15
Silicos ITLogP: 1.88
Consensus LogP:1.61

Water solubility
ESOL
LogS: -2.41
Solubility(mg/ml): 0.940000
Solubility(mol/l): 0.003890
Class: Soluble

Ali
LogS: -2.37
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004270
Class: Soluble

SilicosIT
LogS: -4.63
Solubility(mg/ml): 0.005710
Solubility(mol/l): 0.000024
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.82
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.13
10815808

O=C(Nc1cc(C)ccc1C)CCn1cncn1
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 69.86
TPSA: 59.81

Lipophilicity
ILOGP: 2.13
XLOGP3: 1.47
WLOGP: 1.73

MLOGP:1.45
Silicos ITLogP: 1.69
Consensus LogP:1.70

Water solubility
ESOL
LogS: -2.40
Solubility(mg/ml): 0.966000
Solubility(mol/l): 0.003950
Class: Soluble

Ali
LogS: -2.33
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.004650
Class: Soluble

SilicosIT
LogS: -4.14
Solubility(mg/ml): 0.017500
Solubility(mol/l): 0.000072
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.75
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00
37442284

Nc1ccc(cc1)Cc1nc2c([nH]1)cccc2F
Physiochemical Properties
Formula: C14H12FN3
Mol.Weight: 241.26
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 69.91
TPSA: 54.70

Lipophilicity
ILOGP: 1.54
XLOGP3: 2.86
WLOGP: 3.30

MLOGP:2.59
Silicos ITLogP: 3.57
Consensus LogP:2.77

Water solubility
ESOL
LogS: -3.62
Solubility(mg/ml): 0.057600
Solubility(mol/l): 0.000239
Class: Soluble

Ali
LogS: -3.67
Solubility(mg/ml): 0.051900
Solubility(mol/l): 0.000215
Class: Soluble

SilicosIT
LogS: -5.76
Solubility(mg/ml): 0.000419
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.74
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.06
75286277

O[C@H](c1nc2c(n1N)cccc2)c1ccccc1
Physiochemical Properties
Formula: C14H13N3O
Mol.Weight: 239.27
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 70.49
TPSA: 64.07

Lipophilicity
ILOGP: 2.09
XLOGP3: 2.59
WLOGP: 1.52

MLOGP:2.15
Silicos ITLogP: 1.32
Consensus LogP:1.94

Water solubility
ESOL
LogS: -3.44
Solubility(mg/ml): 0.086900
Solubility(mol/l): 0.000363
Class: Soluble

Ali
LogS: -3.58
Solubility(mg/ml): 0.062300
Solubility(mol/l): 0.000260
Class: Soluble

SilicosIT
LogS: -3.72
Solubility(mg/ml): 0.045200
Solubility(mol/l): 0.000189
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.92
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.82
96032091

O=C(c1ccccc1)NCc1n[nH]c(n1)Cl
Physiochemical Properties
Formula: C10H9ClN4O
Mol.Weight: 236.66
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 58.88
TPSA: 70.67

Lipophilicity
ILOGP: 1.47
XLOGP3: 1.75
WLOGP: 1.24

MLOGP:0.76
Silicos ITLogP: 2.06
Consensus LogP:1.46

Water solubility
ESOL
LogS: -2.65
Solubility(mg/ml): 0.524000
Solubility(mol/l): 0.002220
Class: Soluble

Ali
LogS: -2.85
Solubility(mg/ml): 0.333000
Solubility(mol/l): 0.001410
Class: Soluble

SilicosIT
LogS: -4.41
Solubility(mg/ml): 0.009250
Solubility(mol/l): 0.000039
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.50
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.90
19409089

CC([C@H](n1cnc2c1cc(C)c(c2)C)C(=O)[O-])C
Physiochemical Properties
Formula: C14H17N2O2
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.43
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 0
MR: 69.98
TPSA: 57.95

Lipophilicity
ILOGP: 1.92
XLOGP3: 3.23
WLOGP: 1.60

MLOGP:2.04
Silicos ITLogP: 2.36
Consensus LogP:2.23

Water solubility
ESOL
LogS: -3.57
Solubility(mg/ml): 0.066400
Solubility(mol/l): 0.000271
Class: Soluble

Ali
LogS: -4.12
Solubility(mg/ml): 0.018600
Solubility(mol/l): 0.000076
Class: Moderately soluble

SilicosIT
LogS: -3.11
Solubility(mg/ml): 0.190000
Solubility(mol/l): 0.000774
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.50
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.53
47816707

O=C(Nc1ccccc1O)Cc1ccc(nc1)C
Physiochemical Properties
Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 70.03
TPSA: 62.22

Lipophilicity
ILOGP: 1.91
XLOGP3: 1.73
WLOGP: 2.09

MLOGP:1.15
Silicos ITLogP: 2.42
Consensus LogP:1.86

Water solubility
ESOL
LogS: -2.66
Solubility(mg/ml): 0.528000
Solubility(mol/l): 0.002180
Class: Soluble

Ali
LogS: -2.65
Solubility(mg/ml): 0.539000
Solubility(mol/l): 0.002220
Class: Soluble

SilicosIT
LogS: -4.77
Solubility(mg/ml): 0.004150
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.55
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.87
46872088

O=C(Nc1nccs1)NCc1ccc(nc1)C
Physiochemical Properties
Formula: C11H12N4OS
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 66.87
TPSA: 95.15

Lipophilicity
ILOGP: 2.19
XLOGP3: 1.12
WLOGP: 1.83

MLOGP:0.50
Silicos ITLogP: 2.23
Consensus LogP:1.57

Water solubility
ESOL
LogS: -2.23
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.005840
Class: Soluble

Ali
LogS: -2.71
Solubility(mg/ml): 0.482000
Solubility(mol/l): 0.001940
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012800
Solubility(mol/l): 0.000051
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.02
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
75412429

O=C(Cc1nonc1N)Nc1ccccc1C
Physiochemical Properties
Formula: C11H12N4O2
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 62.47
TPSA: 94.04

Lipophilicity
ILOGP: 1.71
XLOGP3: 0.57
WLOGP: 0.96

MLOGP:0.76
Silicos ITLogP: 1.04
Consensus LogP:1.01

Water solubility
ESOL
LogS: -1.85
Solubility(mg/ml): 3.250000
Solubility(mol/l): 0.014000
Class: Very soluble

Ali
LogS: -2.12
Solubility(mg/ml): 1.770000
Solubility(mol/l): 0.007630
Class: Soluble

SilicosIT
LogS: -3.82
Solubility(mg/ml): 0.034800
Solubility(mol/l): 0.000150
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.31
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.54
5115870

C[C@@H](Cn1cnc2c1c(=O)[nH]c(n2)N)O
Physiochemical Properties
Formula: C8H11N5O2
Mol.Weight: 209.21
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 3
MR: 54.59
TPSA: 109.82

Lipophilicity
ILOGP: 0.32
XLOGP3: -1.44
WLOGP: -0.91

MLOGP:-0.64
Silicos ITLogP: -0.30
Consensus LogP:-0.59

Water solubility
ESOL
LogS: -0.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.287000
Class: Very soluble

Ali
LogS: -0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.433000
Class: Very soluble

SilicosIT
LogS: -1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.069000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.60
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
364954

O=C(Nc1noc(c1)C)COc1ccc(cc1)C
Physiochemical Properties
Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 66.76
TPSA: 64.36

Lipophilicity
ILOGP: 1.72
XLOGP3: 2.34
WLOGP: 2.12

MLOGP:1.32
Silicos ITLogP: 2.32
Consensus LogP:1.96

Water solubility
ESOL
LogS: -2.96
Solubility(mg/ml): 0.268000
Solubility(mol/l): 0.001090
Class: Soluble

Ali
LogS: -3.33
Solubility(mg/ml): 0.115000
Solubility(mol/l): 0.000467
Class: Soluble

SilicosIT
LogS: -4.68
Solubility(mg/ml): 0.005120
Solubility(mol/l): 0.000021
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.14
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52
14266518

C[C@H](c1ccco1)Nc1ncnc2c1cnn2C
Physiochemical Properties
Formula: C12H13N5O
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 67.45
TPSA: 68.77

Lipophilicity
ILOGP: 2.21
XLOGP3: 1.50
WLOGP: 1.61

MLOGP:0.83
Silicos ITLogP: 1.04
Consensus LogP:1.44

Water solubility
ESOL
LogS: -2.67
Solubility(mg/ml): 0.519000
Solubility(mol/l): 0.002130
Class: Soluble

Ali
LogS: -2.55
Solubility(mg/ml): 0.683000
Solubility(mol/l): 0.002810
Class: Soluble

SilicosIT
LogS: -3.95
Solubility(mg/ml): 0.027100
Solubility(mol/l): 0.000111
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.72
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.93
36283154

C[C@@H](n1c(nc2c1cccc2N)C(C)C)C(=O)[O-]
Physiochemical Properties
Formula: C13H16N3O2
Mol.Weight: 246.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 69.42
TPSA: 83.97

Lipophilicity
ILOGP: 1.63
XLOGP3: 2.02
WLOGP: 1.06

MLOGP:1.22
Silicos ITLogP: 1.14
Consensus LogP:1.41

Water solubility
ESOL
LogS: -2.81
Solubility(mg/ml): 0.380000
Solubility(mol/l): 0.001540
Class: Soluble

Ali
LogS: -3.41
Solubility(mg/ml): 0.095700
Solubility(mol/l): 0.000388
Class: Soluble

SilicosIT
LogS: -2.37
Solubility(mg/ml): 1.060000
Solubility(mol/l): 0.004320
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.37
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.89
51071337

CNc1cccc(n1)C(=O)NCc1noc(c1)C
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 66.05
TPSA: 80.05

Lipophilicity
ILOGP: 1.78
XLOGP3: 1.16
WLOGP: 1.01

MLOGP:0.23
Silicos ITLogP: 1.47
Consensus LogP:1.13

Water solubility
ESOL
LogS: -2.22
Solubility(mg/ml): 1.480000
Solubility(mol/l): 0.006030
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.902000
Solubility(mol/l): 0.003660
Class: Soluble

SilicosIT
LogS: -4.62
Solubility(mg/ml): 0.005890
Solubility(mol/l): 0.000024
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.98
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51
83364907

Cc1[nH+][nH]c(c1)NCc1ccc2c(c1)cccc2
Physiochemical Properties
Formula: C15H16N3
Mol.Weight: 238.31
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 3
MR: 75.75
TPSA: 41.96

Lipophilicity
ILOGP: 2.09
XLOGP3: 3.68
WLOGP: 2.56

MLOGP:2.73
Silicos ITLogP: 3.59
Consensus LogP:2.93

Water solubility
ESOL
LogS: -4.05
Solubility(mg/ml): 0.021000
Solubility(mol/l): 0.000088
Class: Moderately soluble

Ali
LogS: -4.25
Solubility(mg/ml): 0.013400
Solubility(mol/l): 0.000056
Class: Moderately soluble

SilicosIT
LogS: -6.28
Solubility(mg/ml): 0.000126
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.14
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 1.93
75872057

Fc1ccc(cc1)[C@@H](c1nc2c([nH]1)cccc2)O
Physiochemical Properties
Formula: C14H11FN2O
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 66.67
TPSA: 48.91

Lipophilicity
ILOGP: 1.63
XLOGP3: 2.43
WLOGP: 2.88

MLOGP:2.32
Silicos ITLogP: 3.51
Consensus LogP:2.55

Water solubility
ESOL
LogS: -3.36
Solubility(mg/ml): 0.106000
Solubility(mol/l): 0.000439
Class: Soluble

Ali
LogS: -3.10
Solubility(mg/ml): 0.192000
Solubility(mol/l): 0.000794
Class: Soluble

SilicosIT
LogS: -5.19
Solubility(mg/ml): 0.001570
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.05
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42
798919

OCCn1cnc2c1ccc(c2)N
Physiochemical Properties
Formula: C9H11N3O
Mol.Weight: 177.20
Heavy atoms: 13
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 51.37
TPSA: 64.07

Lipophilicity
ILOGP: 1.21
XLOGP3: 0.01
WLOGP: 0.62

MLOGP:0.17
Silicos ITLogP: 0.39
Consensus LogP:0.48

Water solubility
ESOL
LogS: -1.33
Solubility(mg/ml): 8.380000
Solubility(mol/l): 0.047300
Class: Very soluble

Ali
LogS: -0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.124000
Class: Very soluble

SilicosIT
LogS: -1.96
Solubility(mg/ml): 1.950000
Solubility(mol/l): 0.011000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.37
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.75
19735155

[O-]C(=O)[C@@H]1CCCN1C(=O)c1c[nH+]cc(c1)[O-]
Physiochemical Properties
Formula: C11H11N2O4
Mol.Weight: 235.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 59.21
TPSA: 97.64

Lipophilicity
ILOGP: 1.02
XLOGP3: 0.07
WLOGP: -1.38

MLOGP:-0.33
Silicos ITLogP: 0.12
Consensus LogP:-0.10

Water solubility
ESOL
LogS: -1.41
Solubility(mg/ml): 9.240000
Solubility(mol/l): 0.039300
Class: Very soluble

Ali
LogS: -1.67
Solubility(mg/ml): 4.980000
Solubility(mol/l): 0.021200
Class: Very soluble

SilicosIT
LogS: -0.99
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.101000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.69
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.14
57765234

Cc1cnc2c(c1)[nH]c(n2)Cc1ccccc1
Physiochemical Properties
Formula: C14H13N3
Mol.Weight: 223.27
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.14
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 68.31
TPSA: 41.57

Lipophilicity
ILOGP: 1.66
XLOGP3: 3.07
WLOGP: 2.86

MLOGP:2.33
Silicos ITLogP: 3.85
Consensus LogP:2.75

Water solubility
ESOL
LogS: -3.68
Solubility(mg/ml): 0.046700
Solubility(mol/l): 0.000209
Class: Soluble

Ali
LogS: -3.61
Solubility(mg/ml): 0.054800
Solubility(mol/l): 0.000246
Class: Soluble

SilicosIT
LogS: -5.86
Solubility(mg/ml): 0.000312
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.48
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.08
5635522

Nc1ccc(c(c1)N)Cc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C14H14N4
Mol.Weight: 238.29
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 3
MR: 74.36
TPSA: 80.72

Lipophilicity
ILOGP: 1.17
XLOGP3: 2.08
WLOGP: 2.33

MLOGP:1.61
Silicos ITLogP: 2.43
Consensus LogP:1.92

Water solubility
ESOL
LogS: -3.11
Solubility(mg/ml): 0.184000
Solubility(mol/l): 0.000772
Class: Soluble

Ali
LogS: -3.40
Solubility(mg/ml): 0.093800
Solubility(mol/l): 0.000394
Class: Soluble

SilicosIT
LogS: -5.12
Solubility(mg/ml): 0.001800
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.28
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.96
20193018

Cc1ccc(cc1)CNC(=O)c1cccc(c1)N
Physiochemical Properties
Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 73.30
TPSA: 55.12

Lipophilicity
ILOGP: 2.38
XLOGP3: 1.91
WLOGP: 2.36

MLOGP:2.65
Silicos ITLogP: 2.73
Consensus LogP:2.41

Water solubility
ESOL
LogS: -2.76
Solubility(mg/ml): 0.415000
Solubility(mol/l): 0.001730
Class: Soluble

Ali
LogS: -2.69
Solubility(mg/ml): 0.490000
Solubility(mol/l): 0.002040
Class: Soluble

SilicosIT
LogS: -5.35
Solubility(mg/ml): 0.001060
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.41
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.38
92856914

Cc1c(C)[nH+]cn1Cc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C13H15N4
Mol.Weight: 227.28
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.23
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 68.45
TPSA: 47.75

Lipophilicity
ILOGP: 1.53
XLOGP3: 2.01
WLOGP: 1.84

MLOGP:1.26
Silicos ITLogP: 2.81
Consensus LogP:1.89

Water solubility
ESOL
LogS: -2.99
Solubility(mg/ml): 0.231000
Solubility(mol/l): 0.001020
Class: Soluble

Ali
LogS: -2.64
Solubility(mg/ml): 0.521000
Solubility(mol/l): 0.002290
Class: Soluble

SilicosIT
LogS: -4.63
Solubility(mg/ml): 0.005370
Solubility(mol/l): 0.000024
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.26
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25
50702106

Nc1nccc(c1)C(=O)N[C@@H](c1cccnc1)C
Physiochemical Properties
Formula: C13H14N4O
Mol.Weight: 242.28
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 68.73
TPSA: 80.90

Lipophilicity
ILOGP: 1.58
XLOGP3: 0.61
WLOGP: 1.23

MLOGP:0.47
Silicos ITLogP: 1.33
Consensus LogP:1.04

Water solubility
ESOL
LogS: -1.96
Solubility(mg/ml): 2.680000
Solubility(mol/l): 0.011100
Class: Very soluble

Ali
LogS: -1.88
Solubility(mg/ml): 3.170000
Solubility(mol/l): 0.013100
Class: Very soluble

SilicosIT
LogS: -4.25
Solubility(mg/ml): 0.013500
Solubility(mol/l): 0.000056
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.34
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44
77399400

O=C(C([NH3+])(C)C)NCc1c(C)[nH]c2c1cccc2
Physiochemical Properties
Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 74.46
TPSA: 72.53

Lipophilicity
ILOGP: 1.82
XLOGP3: 1.24
WLOGP: 0.96

MLOGP:-2.72
Silicos ITLogP: 2.45
Consensus LogP:0.75

Water solubility
ESOL
LogS: -2.25
Solubility(mg/ml): 1.370000
Solubility(mol/l): 0.005570
Class: Soluble

Ali
LogS: -2.36
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004350
Class: Soluble

SilicosIT
LogS: -4.55
Solubility(mg/ml): 0.007010
Solubility(mol/l): 0.000028
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.92
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91
83323356

[NH3+][C@@H](c1csc(n1)C1CCC1)CC(=O)[O-]
Physiochemical Properties
Formula: C10H14N2O2S
Mol.Weight: 226.30
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 57.76
TPSA: 108.90

Lipophilicity
ILOGP: 1.31
XLOGP3: -1.78
WLOGP: -0.49

MLOGP:-3.48
Silicos ITLogP: 2.29
Consensus LogP:-0.43

Water solubility
ESOL
LogS: -0.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.787000
Class: Very soluble

Ali
LogS: 0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.020000
Class: Highly soluble

SilicosIT
LogS: -1.65
Solubility(mg/ml): 5.090000
Solubility(mol/l): 0.022500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.94
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.16
8772861

Cc1n[nH]c(nc1=O)NCCc1ccccc1
Physiochemical Properties
Formula: C12H14N4O
Mol.Weight: 230.27
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 66.22
TPSA: 70.67

Lipophilicity
ILOGP: 1.85
XLOGP3: 1.11
WLOGP: 0.94

MLOGP:1.55
Silicos ITLogP: 2.42
Consensus LogP:1.57

Water solubility
ESOL
LogS: -2.23
Solubility(mg/ml): 1.370000
Solubility(mol/l): 0.005950
Class: Soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.500000
Solubility(mol/l): 0.006500
Class: Soluble

SilicosIT
LogS: -4.96
Solubility(mg/ml): 0.002520
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.92
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.56
44891800

O=C(N[C@H](c1cccnc1)C)Nc1noc(c1)C
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 66.06
TPSA: 80.05

Lipophilicity
ILOGP: 2.09
XLOGP3: 0.93
WLOGP: 1.75

MLOGP:0.78
Silicos ITLogP: 1.16
Consensus LogP:1.34

Water solubility
ESOL
LogS: -2.07
Solubility(mg/ml): 2.070000
Solubility(mol/l): 0.008410
Class: Soluble

Ali
LogS: -2.20
Solubility(mg/ml): 1.560000
Solubility(mol/l): 0.006350
Class: Soluble

SilicosIT
LogS: -4.26
Solubility(mg/ml): 0.013400
Solubility(mol/l): 0.000055
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.14
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.16
12553535

Cc1cccc(n1)C(=O)NCc1ccccc1
Physiochemical Properties
Formula: C14H14N2O
Mol.Weight: 226.27
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 66.69
TPSA: 41.99

Lipophilicity
ILOGP: 2.61
XLOGP3: 2.36
WLOGP: 2.17

MLOGP:1.73
Silicos ITLogP: 2.91
Consensus LogP:2.36

Water solubility
ESOL
LogS: -2.99
Solubility(mg/ml): 0.233000
Solubility(mol/l): 0.001030
Class: Soluble

Ali
LogS: -2.88
Solubility(mg/ml): 0.297000
Solubility(mol/l): 0.001310
Class: Soluble

SilicosIT
LogS: -5.34
Solubility(mg/ml): 0.001030
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.00
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.68
40538278

[O-]C(=O)[C@@H]([NH3+])Cc1c[nH]c2c1cccc2CC
Physiochemical Properties
Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 66.45
TPSA: 83.56

Lipophilicity
ILOGP: 1.49
XLOGP3: -0.26
WLOGP: -0.37

MLOGP:-2.58
Silicos ITLogP: 2.39
Consensus LogP:0.14

Water solubility
ESOL
LogS: -1.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.057000
Class: Very soluble

Ali
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.092000
Class: Very soluble

SilicosIT
LogS: -3.55
Solubility(mg/ml): 0.065300
Solubility(mol/l): 0.000281
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.90
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
76014201

[O-]C(=O)CCn1c2ccccc2nc1C([NH3+])(C)C
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 68.87
TPSA: 85.59

Lipophilicity
ILOGP: 1.61
XLOGP3: -1.93
WLOGP: -0.46

MLOGP:-2.73
Silicos ITLogP: 1.03
Consensus LogP:-0.50

Water solubility
ESOL
LogS: -0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.545000
Class: Very soluble

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

SilicosIT
LogS: -2.74
Solubility(mg/ml): 0.451000
Solubility(mol/l): 0.001820
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.18
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.20
4101191

CSc1cccc(c1)NC(=O)Cn1cccc1
Physiochemical Properties
Formula: C13H14N2OS
Mol.Weight: 246.33
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 71.25
TPSA: 59.33

Lipophilicity
ILOGP: 2.32
XLOGP3: 2.71
WLOGP: 2.66

MLOGP:1.78
Silicos ITLogP: 2.01
Consensus LogP:2.30

Water solubility
ESOL
LogS: -3.22
Solubility(mg/ml): 0.147000
Solubility(mol/l): 0.000598
Class: Soluble

Ali
LogS: -3.61
Solubility(mg/ml): 0.060600
Solubility(mol/l): 0.000246
Class: Soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -5.88
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
37486587

C[C@H](c1cccnc1)NC(=O)c1ccccc1F
Physiochemical Properties
Formula: C14H13FN2O
Mol.Weight: 244.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 66.49
TPSA: 41.99

Lipophilicity
ILOGP: 2.35
XLOGP3: 2.12
WLOGP: 2.81

MLOGP:2.13
Silicos ITLogP: 3.02
Consensus LogP:2.49

Water solubility
ESOL
LogS: -2.92
Solubility(mg/ml): 0.294000
Solubility(mol/l): 0.001200
Class: Soluble

Ali
LogS: -2.63
Solubility(mg/ml): 0.569000
Solubility(mol/l): 0.002330
Class: Soluble

SilicosIT
LogS: -5.26
Solubility(mg/ml): 0.001330
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.28
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.23
4320269

Cc1nn(c(n1)C)CCc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C13H15N5
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 70.16
TPSA: 59.39

Lipophilicity
ILOGP: 2.00
XLOGP3: 2.30
WLOGP: 2.01

MLOGP:1.24
Silicos ITLogP: 2.62
Consensus LogP:2.04

Water solubility
ESOL
LogS: -3.16
Solubility(mg/ml): 0.166000
Solubility(mol/l): 0.000688
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.158000
Solubility(mol/l): 0.000653
Class: Soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.005290
Solubility(mol/l): 0.000022
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.14
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.36
83369370

Nc1ccc(cc1)CNC(=O)c1cccc(c1)N
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 72.73
TPSA: 81.14

Lipophilicity
ILOGP: 1.61
XLOGP3: 0.86
WLOGP: 1.65

MLOGP:1.81
Silicos ITLogP: 1.50
Consensus LogP:1.49

Water solubility
ESOL
LogS: -2.11
Solubility(mg/ml): 1.890000
Solubility(mol/l): 0.007810
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.720000
Solubility(mol/l): 0.007120
Class: Soluble

SilicosIT
LogS: -4.61
Solubility(mg/ml): 0.005950
Solubility(mol/l): 0.000025
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.16
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.35
20031597

Cc1cc(=O)[nH]c(n1)CNC(=O)c1ccccc1
Physiochemical Properties
Formula: C13H13N3O2
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 67.31
TPSA: 74.85

Lipophilicity
ILOGP: 1.35
XLOGP3: 0.65
WLOGP: 0.86

MLOGP:0.93
Silicos ITLogP: 2.50
Consensus LogP:1.26

Water solubility
ESOL
LogS: -1.99
Solubility(mg/ml): 2.510000
Solubility(mol/l): 0.010300
Class: Very soluble

Ali
LogS: -1.80
Solubility(mg/ml): 3.880000
Solubility(mol/l): 0.015900
Class: Very soluble

SilicosIT
LogS: -4.88
Solubility(mg/ml): 0.003240
Solubility(mol/l): 0.000013
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.98
19435369

O=C([C@H](c1ccccc1)N)Nc1scc(n1)C
Physiochemical Properties
Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 68.59
TPSA: 96.25

Lipophilicity
ILOGP: 1.90
XLOGP3: 1.65
WLOGP: 1.57

MLOGP:0.79
Silicos ITLogP: 2.52
Consensus LogP:1.69

Water solubility
ESOL
LogS: -2.63
Solubility(mg/ml): 0.583000
Solubility(mol/l): 0.002360
Class: Soluble

Ali
LogS: -3.28
Solubility(mg/ml): 0.128000
Solubility(mol/l): 0.000519
Class: Soluble

SilicosIT
LogS: -3.89
Solubility(mg/ml): 0.031600
Solubility(mol/l): 0.000128
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.64
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.81
83075136

[O-]C(=O)[C@@H]1CC[NH2+][C@H]1c1cnc2n1nccc2
Physiochemical Properties
Formula: C11H12N4O2
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 62.58
TPSA: 86.93

Lipophilicity
ILOGP: 1.31
XLOGP3: -2.85
WLOGP: -2.60

MLOGP:-3.29
Silicos ITLogP: -0.16
Consensus LogP:-1.52

Water solubility
ESOL
LogS: 0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.800000
Class: Highly soluble

Ali
LogS: 1.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.79
Solubility(mg/ml): 3.730000
Solubility(mol/l): 0.016100
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.74
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.21
83353380

n1cnc([nH]1)NCc1ccc2c(c1)cccc2
Physiochemical Properties
Formula: C13H12N4
Mol.Weight: 224.26
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 67.68
TPSA: 53.60

Lipophilicity
ILOGP: 1.43
XLOGP3: 3.05
WLOGP: 2.23

MLOGP:2.17
Silicos ITLogP: 2.56
Consensus LogP:2.29

Water solubility
ESOL
LogS: -3.61
Solubility(mg/ml): 0.055400
Solubility(mol/l): 0.000247
Class: Soluble

Ali
LogS: -3.84
Solubility(mg/ml): 0.032300
Solubility(mol/l): 0.000144
Class: Soluble

SilicosIT
LogS: -5.52
Solubility(mg/ml): 0.000679
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.50
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.83
32824608

CCc1ccc(o1)C(=O)N[C@H](c1ccccn1)C
Physiochemical Properties
Formula: C14H16N2O2
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 68.57
TPSA: 55.13

Lipophilicity
ILOGP: 3.01
XLOGP3: 2.29
WLOGP: 2.40

MLOGP:0.92
Silicos ITLogP: 2.85
Consensus LogP:2.30

Water solubility
ESOL
LogS: -2.92
Solubility(mg/ml): 0.294000
Solubility(mol/l): 0.001200
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.201000
Solubility(mol/l): 0.000822
Class: Soluble

SilicosIT
LogS: -4.99
Solubility(mg/ml): 0.002500
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.16
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.02
38038413

O=C(N[C@H](c1ccccc1)C)Cn1cnc(n1)N
Physiochemical Properties
Formula: C12H15N5O
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 67.60
TPSA: 85.83

Lipophilicity
ILOGP: 1.40
XLOGP3: 1.00
WLOGP: 0.42

MLOGP:0.78
Silicos ITLogP: 0.18
Consensus LogP:0.76

Water solubility
ESOL
LogS: -2.11
Solubility(mg/ml): 1.890000
Solubility(mol/l): 0.007710
Class: Soluble

Ali
LogS: -2.39
Solubility(mg/ml): 0.996000
Solubility(mol/l): 0.004060
Class: Soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.222000
Solubility(mol/l): 0.000906
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.09
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.50
4185943

CC(=O)Nc1scc(n1)COc1ccccc1
Physiochemical Properties
Formula: C12H12N2O2S
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 67.41
TPSA: 79.46

Lipophilicity
ILOGP: 1.73
XLOGP3: 1.96
WLOGP: 2.34

MLOGP:1.06
Silicos ITLogP: 3.07
Consensus LogP:2.03

Water solubility
ESOL
LogS: -2.76
Solubility(mg/ml): 0.428000
Solubility(mol/l): 0.001730
Class: Soluble

Ali
LogS: -3.25
Solubility(mg/ml): 0.138000
Solubility(mol/l): 0.000558
Class: Soluble

SilicosIT
LogS: -4.35
Solubility(mg/ml): 0.011100
Solubility(mol/l): 0.000045
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.42
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.73
82980214

[O-]C(=O)C[C@H](c1cc2c([nH]1)cccc2C)[NH3+]
Physiochemical Properties
Formula: C12H14N2O2
Mol.Weight: 218.25
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 61.64
TPSA: 83.56

Lipophilicity
ILOGP: 1.15
XLOGP3: -1.44
WLOGP: -0.43

MLOGP:-2.85
Silicos ITLogP: 2.02
Consensus LogP:-0.31

Water solubility
ESOL
LogS: -0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.313000
Class: Very soluble

Ali
LogS: 0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.540000
Class: Highly soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.156000
Solubility(mol/l): 0.000714
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.65
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
8306615

O=C(Nc1ccccc1)COc1ccc(cc1)N
Physiochemical Properties
Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 71.17
TPSA: 64.35

Lipophilicity
ILOGP: 1.67
XLOGP3: 2.05
WLOGP: 2.10

MLOGP:1.81
Silicos ITLogP: 1.76
Consensus LogP:1.88

Water solubility
ESOL
LogS: -2.80
Solubility(mg/ml): 0.387000
Solubility(mol/l): 0.001600
Class: Soluble

Ali
LogS: -3.03
Solubility(mg/ml): 0.226000
Solubility(mol/l): 0.000934
Class: Soluble

SilicosIT
LogS: -4.71
Solubility(mg/ml): 0.004760
Solubility(mol/l): 0.000020
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -6.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.69
41580055

C[NH+](Cc1nc2c(n1[C@@H](C(=O)[O-])C)cccc2)C
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 69.17
TPSA: 62.39

Lipophilicity
ILOGP: 1.59
XLOGP3: -0.87
WLOGP: -1.16

MLOGP:-2.73
Silicos ITLogP: 0.81
Consensus LogP:-0.47

Water solubility
ESOL
LogS: -0.93
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.117000
Class: Very soluble

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

SilicosIT
LogS: -2.42
Solubility(mg/ml): 0.947000
Solubility(mol/l): 0.003830
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.43
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.79
82344649

Cc1cc(C)c2c(c1)c(c[nH]2)C[C@@H](C(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 66.61
TPSA: 83.56

Lipophilicity
ILOGP: 1.46
XLOGP3: -0.55
WLOGP: -0.31

MLOGP:-2.58
Silicos ITLogP: 2.52
Consensus LogP:0.11

Water solubility
ESOL
LogS: -1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.074600
Class: Very soluble

Ali
LogS: -0.74
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.184000
Class: Very soluble

SilicosIT
LogS: -3.53
Solubility(mg/ml): 0.068100
Solubility(mol/l): 0.000293
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.11
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.36
83107076

COc1cccc2c1oc(c2)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H13NO4
Mol.Weight: 235.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 61.08
TPSA: 90.14

Lipophilicity
ILOGP: 1.36
XLOGP3: -1.56
WLOGP: -0.46

MLOGP:-3.41
Silicos ITLogP: 1.43
Consensus LogP:-0.53

Water solubility
ESOL
LogS: -0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.360000
Class: Very soluble

Ali
LogS: 0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.500000
Class: Highly soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.303000
Solubility(mol/l): 0.001290
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.84
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.90
13543676

CCc1ccc(cc1)OC/C(=N/c1n[nH]cn1)/O
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 67.76
TPSA: 83.39

Lipophilicity
ILOGP: 1.38
XLOGP3: 2.52
WLOGP: 2.03

MLOGP:0.64
Silicos ITLogP: 2.26
Consensus LogP:1.77

Water solubility
ESOL
LogS: -3.08
Solubility(mg/ml): 0.206000
Solubility(mol/l): 0.000838
Class: Soluble

Ali
LogS: -3.92
Solubility(mg/ml): 0.029800
Solubility(mol/l): 0.000121
Class: Soluble

SilicosIT
LogS: -3.84
Solubility(mg/ml): 0.035400
Solubility(mol/l): 0.000144
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.01
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.79
38038427

O=C(Cn1cnc(n1)N)NCc1ccc(cc1)F
Physiochemical Properties
Formula: C11H12FN5O
Mol.Weight: 249.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 62.75
TPSA: 85.83

Lipophilicity
ILOGP: 1.25
XLOGP3: 0.70
WLOGP: 0.59

MLOGP:0.90
Silicos ITLogP: 0.42
Consensus LogP:0.77

Water solubility
ESOL
LogS: -1.95
Solubility(mg/ml): 2.810000
Solubility(mol/l): 0.011300
Class: Very soluble

Ali
LogS: -2.08
Solubility(mg/ml): 2.070000
Solubility(mol/l): 0.008320
Class: Soluble

SilicosIT
LogS: -3.29
Solubility(mg/ml): 0.128000
Solubility(mol/l): 0.000512
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.05
57529762

O=C(Nc1ncccc1C)Cc1ccc(cc1)C
Physiochemical Properties
Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 72.97
TPSA: 41.99

Lipophilicity
ILOGP: 2.58
XLOGP3: 2.69
WLOGP: 2.69

MLOGP:2.40
Silicos ITLogP: 3.40
Consensus LogP:2.75

Water solubility
ESOL
LogS: -3.25
Solubility(mg/ml): 0.134000
Solubility(mol/l): 0.000557
Class: Soluble

Ali
LogS: -3.22
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000596
Class: Soluble

SilicosIT
LogS: -5.73
Solubility(mg/ml): 0.000450
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.86
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96
37288934

O=C(Nc1ncccc1C)Cc1ccc(cc1)C
Physiochemical Properties
Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 72.97
TPSA: 41.99

Lipophilicity
ILOGP: 2.58
XLOGP3: 2.69
WLOGP: 2.69

MLOGP:2.40
Silicos ITLogP: 3.40
Consensus LogP:2.75

Water solubility
ESOL
LogS: -3.25
Solubility(mg/ml): 0.134000
Solubility(mol/l): 0.000557
Class: Soluble

Ali
LogS: -3.22
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000596
Class: Soluble

SilicosIT
LogS: -5.73
Solubility(mg/ml): 0.000450
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.86
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96
59371981

[O-]C1=NC(=NC(=O)C1)Nc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C11H8N5O2
Mol.Weight: 242.21
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.09
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 2
MR: 71.56
TPSA: 105.56

Lipophilicity
ILOGP: 0.71
XLOGP3: 0.69
WLOGP: 0.14

MLOGP:0.52
Silicos ITLogP: 1.90
Consensus LogP:0.79

Water solubility
ESOL
LogS: -2.01
Solubility(mg/ml): 2.340000
Solubility(mol/l): 0.009670
Class: Soluble

Ali
LogS: -2.48
Solubility(mg/ml): 0.795000
Solubility(mol/l): 0.003280
Class: Soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.084200
Solubility(mol/l): 0.000348
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.29
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.13
77015683

OCCn1cc(c2c1c(C)ccc2)CO
Physiochemical Properties
Formula: C12H15NO2
Mol.Weight: 205.25
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 60.26
TPSA: 45.39

Lipophilicity
ILOGP: 1.84
XLOGP3: 0.73
WLOGP: 1.28

MLOGP:0.96
Silicos ITLogP: 1.98
Consensus LogP:1.36

Water solubility
ESOL
LogS: -1.82
Solubility(mg/ml): 3.120000
Solubility(mol/l): 0.015200
Class: Very soluble

Ali
LogS: -1.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.054700
Class: Very soluble

SilicosIT
LogS: -2.92
Solubility(mg/ml): 0.250000
Solubility(mol/l): 0.001220
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.03
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.75
82329092

[O-]C(=O)[C@H](Cc1cc2c([nH]1)cccc2Cl)[NH3+]
Physiochemical Properties
Formula: C11H11ClN2O2
Mol.Weight: 238.67
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 61.68
TPSA: 83.56

Lipophilicity
ILOGP: 1.25
XLOGP3: -0.62
WLOGP: -0.28

MLOGP:-2.58
Silicos ITLogP: 2.17
Consensus LogP:-0.01

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

Ali
LogS: -0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.217000
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.20
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24
83376929

COC[C@@H](C(=O)NCc1ccc2c(c1)[nH]cc2)[NH3+]
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 70.54
TPSA: 81.76

Lipophilicity
ILOGP: 1.92
XLOGP3: 0.14
WLOGP: -0.11

MLOGP:-3.81
Silicos ITLogP: 1.64
Consensus LogP:-0.04

Water solubility
ESOL
LogS: -1.44
Solubility(mg/ml): 8.980000
Solubility(mol/l): 0.036200
Class: Very soluble

Ali
LogS: -1.41
Solubility(mg/ml): 9.580000
Solubility(mol/l): 0.038600
Class: Very soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.030100
Solubility(mol/l): 0.000121
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.72
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25
48090104

O=C(Nc1ccc(c(c1)Cl)F)CNC(=O)N
Physiochemical Properties
Formula: C9H9ClFN3O2
Mol.Weight: 245.64
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.11
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 56.63
TPSA: 84.22

Lipophilicity
ILOGP: 1.06
XLOGP3: 0.60
WLOGP: 1.32

MLOGP:1.40
Silicos ITLogP: 0.78
Consensus LogP:1.03

Water solubility
ESOL
LogS: -1.69
Solubility(mg/ml): 5.030000
Solubility(mol/l): 0.020500
Class: Very soluble

Ali
LogS: -1.94
Solubility(mg/ml): 2.800000
Solubility(mol/l): 0.011400
Class: Very soluble

SilicosIT
LogS: -3.35
Solubility(mg/ml): 0.111000
Solubility(mol/l): 0.000451
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.37
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.82
82553607

Nc1ccc(cc1)[S@@](=O)NCc1ccncc1
Physiochemical Properties
Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 68.34
TPSA: 87.22

Lipophilicity
ILOGP: 1.55
XLOGP3: 1.21
WLOGP: 2.20

MLOGP:1.02
Silicos ITLogP: 0.55
Consensus LogP:1.31

Water solubility
ESOL
LogS: -2.39
Solubility(mg/ml): 0.998000
Solubility(mol/l): 0.004040
Class: Soluble

Ali
LogS: -2.64
Solubility(mg/ml): 0.569000
Solubility(mol/l): 0.002300
Class: Soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.005370
Solubility(mol/l): 0.000022
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.95
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.58
37996109

O=C(Cn1cnc(n1)N)NCc1ccccc1
Physiochemical Properties
Formula: C11H13N5O
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 62.79
TPSA: 85.83

Lipophilicity
ILOGP: 1.17
XLOGP3: 0.60
WLOGP: 0.03

MLOGP:0.49
Silicos ITLogP: 0.00
Consensus LogP:0.46

Water solubility
ESOL
LogS: -1.80
Solubility(mg/ml): 3.660000
Solubility(mol/l): 0.015800
Class: Very soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.440000
Solubility(mol/l): 0.010600
Class: Very soluble

SilicosIT
LogS: -3.01
Solubility(mg/ml): 0.224000
Solubility(mol/l): 0.000971
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.28
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99
37870859

O=C(CNc1ccccn1)NCc1ccccc1
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 70.65
TPSA: 54.02

Lipophilicity
ILOGP: 1.99
XLOGP3: 2.01
WLOGP: 1.47

MLOGP:1.29
Silicos ITLogP: 1.98
Consensus LogP:1.75

Water solubility
ESOL
LogS: -2.70
Solubility(mg/ml): 0.482000
Solubility(mol/l): 0.002000
Class: Soluble

Ali
LogS: -2.77
Solubility(mg/ml): 0.408000
Solubility(mol/l): 0.001690
Class: Soluble

SilicosIT
LogS: -5.41
Solubility(mg/ml): 0.000939
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.34
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.93
40033907

Cc1csc(n1)CNC(=O)c1ccc(o1)C
Physiochemical Properties
Formula: C11H12N2O2S
Mol.Weight: 236.29
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 61.80
TPSA: 83.37

Lipophilicity
ILOGP: 2.48
XLOGP3: 1.96
WLOGP: 2.13

MLOGP:0.15
Silicos ITLogP: 3.43
Consensus LogP:2.03

Water solubility
ESOL
LogS: -2.74
Solubility(mg/ml): 0.432000
Solubility(mol/l): 0.001830
Class: Soluble

Ali
LogS: -3.34
Solubility(mg/ml): 0.109000
Solubility(mol/l): 0.000461
Class: Soluble

SilicosIT
LogS: -4.21
Solubility(mg/ml): 0.014500
Solubility(mol/l): 0.000061
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.64
83103331

COc1cccc2c1cc([nH]2)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 63.17
TPSA: 92.79

Lipophilicity
ILOGP: 1.28
XLOGP3: -1.83
WLOGP: -0.72

MLOGP:-3.41
Silicos ITLogP: 1.56
Consensus LogP:-0.62

Water solubility
ESOL
LogS: -0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.540000
Class: Very soluble

Ali
LogS: 0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.510000
Class: Highly soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.304000
Solubility(mol/l): 0.001300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.03
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
83333745

[NH3+]C[C@@H](c1[nH]c2c(c1C)cccc2O)C(=O)[O-]
Physiochemical Properties
Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 63.66
TPSA: 103.79

Lipophilicity
ILOGP: 0.88
XLOGP3: -1.63
WLOGP: -0.74

MLOGP:-3.41
Silicos ITLogP: 1.55
Consensus LogP:-0.67

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

Ali
LogS: -0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.913000
Class: Very soluble

SilicosIT
LogS: -2.57
Solubility(mg/ml): 0.629000
Solubility(mol/l): 0.002690
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.89
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51
89195124

NC(=O)Cc1cccc2c1[nH]c(n2)C(=O)N
Physiochemical Properties
Formula: C10H10N4O2
Mol.Weight: 218.21
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 56.87
TPSA: 114.86

Lipophilicity
ILOGP: 0.61
XLOGP3: -0.49
WLOGP: -0.31

MLOGP:-0.52
Silicos ITLogP: 0.62
Consensus LogP:-0.02

Water solubility
ESOL
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.079000
Class: Very soluble

Ali
LogS: -1.45
Solubility(mg/ml): 7.660000
Solubility(mol/l): 0.035100
Class: Very soluble

SilicosIT
LogS: -2.50
Solubility(mg/ml): 0.685000
Solubility(mol/l): 0.003140
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.98
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.89
42181506

N#CCc1cccc(c1)C(=O)NCc1ccco1
Physiochemical Properties
Formula: C14H12N2O2
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.14
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 65.71
TPSA: 66.03

Lipophilicity
ILOGP: 2.09
XLOGP3: 1.45
WLOGP: 2.12

MLOGP:0.85
Silicos ITLogP: 2.71
Consensus LogP:1.84

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 1.040000
Solubility(mol/l): 0.004310
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.867000
Solubility(mol/l): 0.003610
Class: Soluble

SilicosIT
LogS: -5.03
Solubility(mg/ml): 0.002240
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.74
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01
21986594

[NH3+][C@H](C(=O)[O-])Cc1cncn1Cc1ccccc1
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 66.35
TPSA: 85.59

Lipophilicity
ILOGP: 1.16
XLOGP3: -1.69
WLOGP: -1.17

MLOGP:-3.31
Silicos ITLogP: 0.89
Consensus LogP:-0.82

Water solubility
ESOL
LogS: -0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.382000
Class: Very soluble

Ali
LogS: 0.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.540000
Class: Highly soluble

SilicosIT
LogS: -2.81
Solubility(mg/ml): 0.383000
Solubility(mol/l): 0.001560
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.00
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69