ZINC ID

RADAR

PROPERTIES

39962616

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

Physiochemical Properties

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

Lipophilicity

ILOGP: 1.29
XLOGP3: -0.77
WLOGP: -4.21

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

Water solubility

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

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

SilicosIT
LogS: -2.70
Solubility(mg/ml): 0.484000
Solubility(mol/l): 0.002000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.32

Druglikeness

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

Medicinal Chemistry

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

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

20254485

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

Physiochemical Properties

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

Lipophilicity

ILOGP: 1.27
XLOGP3: -1.21
WLOGP: -1.14

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

Water solubility

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

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

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

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

19583674

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

Physiochemical Properties

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

Lipophilicity

ILOGP: 0.82
XLOGP3: -0.46
WLOGP: -2.71

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

Water solubility

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

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

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

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

63784929

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

Physiochemical Properties

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

Lipophilicity

ILOGP: 1.34
XLOGP3: 0.31
WLOGP: -4.30

MLOGP:1.76
Silicos ITLogP: 2.88
Consensus LogP:0.40

Water solubility

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

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

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

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.73

63784927

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

Physiochemical Properties

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

Lipophilicity

ILOGP: 1.30
XLOGP3: 0.31
WLOGP: -4.30

MLOGP:1.76
Silicos ITLogP: 2.88
Consensus LogP:0.39

Water solubility

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

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

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

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.73

20879869

Nc1nnnn1NCC#Cc1ccccc1

Physiochemical Properties

Formula: C10H10N6
Mol.Weight: 214.23
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 59.53
TPSA: 81.65

Lipophilicity

ILOGP: 2.14
XLOGP3: 1.52
WLOGP: -0.25

MLOGP:2.10
Silicos ITLogP: -0.39
Consensus LogP:1.02

Water solubility

ESOL
LogS: -2.50
Solubility(mg/ml): 0.673000
Solubility(mol/l): 0.003140
Class: Soluble

Ali
LogS: -2.84
Solubility(mg/ml): 0.307000
Solubility(mol/l): 0.001430
Class: Soluble

SilicosIT
LogS: -2.37
Solubility(mg/ml): 0.914000
Solubility(mol/l): 0.004270
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.53

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.00

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

54961351

N#Cc1ccnc(c1)n1ncc(c1)c1ccccc1

Physiochemical Properties

Formula: C15H10N4
Mol.Weight: 246.27
Heavy atoms: 19
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 71.51
TPSA: 54.50

Lipophilicity

ILOGP: 2.44
XLOGP3: 2.50
WLOGP: 2.81

MLOGP:1.76
Silicos ITLogP: 2.48
Consensus LogP:2.40

Water solubility

ESOL
LogS: -3.47
Solubility(mg/ml): 0.083100
Solubility(mol/l): 0.000337
Class: Soluble

Ali
LogS: -3.29
Solubility(mg/ml): 0.126000
Solubility(mol/l): 0.000513
Class: Soluble

SilicosIT
LogS: -5.16
Solubility(mg/ml): 0.001690
Solubility(mol/l): 0.000007
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: -6.03

Druglikeness

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

Medicinal Chemistry

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

54937798

N#Cc1ccc(cc1)n1ncc(c1)c1ccccc1

Physiochemical Properties

Formula: C16H11N3
Mol.Weight: 245.28
Heavy atoms: 19
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 0
MR: 73.72
TPSA: 41.61

Lipophilicity

ILOGP: 2.59
XLOGP3: 3.24
WLOGP: 3.41

MLOGP:2.46
Silicos ITLogP: 3.03
Consensus LogP:2.95

Water solubility

ESOL
LogS: -3.93
Solubility(mg/ml): 0.028700
Solubility(mol/l): 0.000117
Class: Soluble

Ali
LogS: -3.79
Solubility(mg/ml): 0.040000
Solubility(mol/l): 0.000163
Class: Soluble

SilicosIT
LogS: -5.54
Solubility(mg/ml): 0.000714
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log kp: -5.50

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.23

325036

C1CC[C@H]([NH2+]1)c1onc(n1)c1ccccc1

Physiochemical Properties

Formula: C12H14N3O
Mol.Weight: 216.26
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 64.69
TPSA: 55.53

Lipophilicity

ILOGP: 2.60
XLOGP3: 1.73
WLOGP: 0.43

MLOGP:-2.40
Silicos ITLogP: 2.38
Consensus LogP:0.95

Water solubility

ESOL
LogS: -2.65
Solubility(mg/ml): 0.487000
Solubility(mol/l): 0.002250
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.664000
Solubility(mol/l): 0.003070
Class: Soluble

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.010400
Solubility(mol/l): 0.000048
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: -6.39

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: 3.27

40174409

Oc1cccc(c1)c1n[nH]c(n1)c1cnccn1

Physiochemical Properties

Formula: C12H9N5O
Mol.Weight: 239.23
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 2
MR: 64.87
TPSA: 87.58

Lipophilicity

ILOGP: 1.25
XLOGP3: 0.85
WLOGP: 1.63

MLOGP:-0.06
Silicos ITLogP: 1.97
Consensus LogP:1.13

Water solubility

ESOL
LogS: -2.43
Solubility(mg/ml): 0.898000
Solubility(mol/l): 0.003750
Class: Soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.280000
Solubility(mol/l): 0.005340
Class: Soluble

SilicosIT
LogS: -4.58
Solubility(mg/ml): 0.006230
Solubility(mol/l): 0.000026
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -7.16

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52

3845346

Cc1ccc2c(c1)[nH]c(n2)/C=C/c1cccc(c1)N

Physiochemical Properties

Formula: C16H15N3
Mol.Weight: 249.31
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.06
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 80.83
TPSA: 54.70

Lipophilicity

ILOGP: 2.06
XLOGP3: 3.48
WLOGP: 3.41

MLOGP:2.62
Silicos ITLogP: 3.84
Consensus LogP:3.08

Water solubility

ESOL
LogS: -4.03
Solubility(mg/ml): 0.023200
Solubility(mol/l): 0.000093
Class: Moderately soluble

Ali
LogS: -4.31
Solubility(mg/ml): 0.012200
Solubility(mol/l): 0.000049
Class: Moderately soluble

SilicosIT
LogS: -5.55
Solubility(mg/ml): 0.000701
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: Yes
Log kp: -5.35

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: 2.31

325035

C1CC[C@@H]([NH2+]1)c1onc(n1)c1ccccc1

Physiochemical Properties

Formula: C12H14N3O
Mol.Weight: 216.26
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 64.69
TPSA: 55.53

Lipophilicity

ILOGP: 2.70
XLOGP3: 1.73
WLOGP: 0.43

MLOGP:-2.40
Silicos ITLogP: 2.38
Consensus LogP:0.97

Water solubility

ESOL
LogS: -2.65
Solubility(mg/ml): 0.487000
Solubility(mol/l): 0.002250
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.664000
Solubility(mol/l): 0.003070
Class: Soluble

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.010400
Solubility(mol/l): 0.000048
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: -6.39

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: 3.27

32264845

Clc1cccc(c1)n1ncc2c1ncnc2N

Physiochemical Properties

Formula: C11H8ClN5
Mol.Weight: 245.67
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 66.07
TPSA: 69.62

Lipophilicity

ILOGP: 1.99
XLOGP3: 2.12
WLOGP: 2.06

MLOGP:1.73
Silicos ITLogP: 1.33
Consensus LogP:1.85

Water solubility

ESOL
LogS: -3.29
Solubility(mg/ml): 0.127000
Solubility(mol/l): 0.000518
Class: Soluble

Ali
LogS: -3.21
Solubility(mg/ml): 0.150000
Solubility(mol/l): 0.000612
Class: Soluble

SilicosIT
LogS: -4.12
Solubility(mg/ml): 0.018600
Solubility(mol/l): 0.000076
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: -6.29

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16

1672923

Clc1ccc(cc1)n1ncc2c1ncnc2N

Physiochemical Properties

Formula: C11H8ClN5
Mol.Weight: 245.67
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 66.07
TPSA: 69.62

Lipophilicity

ILOGP: 1.95
XLOGP3: 2.12
WLOGP: 2.06

MLOGP:1.73
Silicos ITLogP: 1.33
Consensus LogP:1.84

Water solubility

ESOL
LogS: -3.29
Solubility(mg/ml): 0.127000
Solubility(mol/l): 0.000518
Class: Soluble

Ali
LogS: -3.21
Solubility(mg/ml): 0.150000
Solubility(mol/l): 0.000612
Class: Soluble

SilicosIT
LogS: -4.12
Solubility(mg/ml): 0.018600
Solubility(mol/l): 0.000076
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: -6.29

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09

76900008

CNC(=O)c1cnc(nc1N)c1ccc(cc1)F

Physiochemical Properties

Formula: C12H11FN4O
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 64.83
TPSA: 80.90

Lipophilicity

ILOGP: 1.80
XLOGP3: 1.45
WLOGP: 1.65

MLOGP:1.27
Silicos ITLogP: 1.69
Consensus LogP:1.57

Water solubility

ESOL
LogS: -2.58
Solubility(mg/ml): 0.654000
Solubility(mol/l): 0.002660
Class: Soluble

Ali
LogS: -2.75
Solubility(mg/ml): 0.433000
Solubility(mol/l): 0.001760
Class: Soluble

SilicosIT
LogS: -4.48
Solubility(mg/ml): 0.008080
Solubility(mol/l): 0.000033
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: -6.77

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.07

62208520

Cc1cc(C)cc(c1)n1ncc2c1ncnc2N

Physiochemical Properties

Formula: C13H13N5
Mol.Weight: 239.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.15
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 71.00
TPSA: 69.62

Lipophilicity

ILOGP: 2.20
XLOGP3: 2.23
WLOGP: 2.02

MLOGP:1.74
Silicos ITLogP: 1.65
Consensus LogP:1.97

Water solubility

ESOL
LogS: -3.28
Solubility(mg/ml): 0.126000
Solubility(mol/l): 0.000526
Class: Soluble

Ali
LogS: -3.33
Solubility(mg/ml): 0.113000
Solubility(mol/l): 0.000471
Class: Soluble

SilicosIT
LogS: -4.28
Solubility(mg/ml): 0.012600
Solubility(mol/l): 0.000053
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: -6.18

Druglikeness

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

Medicinal Chemistry

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

394190

Cc1cc(C)nc(n1)Nc1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C13H13N5
Mol.Weight: 239.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.15
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 71.16
TPSA: 66.49

Lipophilicity

ILOGP: 1.64
XLOGP3: 2.55
WLOGP: 2.71

MLOGP:1.74
Silicos ITLogP: 2.63
Consensus LogP:2.25

Water solubility

ESOL
LogS: -3.41
Solubility(mg/ml): 0.092100
Solubility(mol/l): 0.000385
Class: Soluble

Ali
LogS: -3.59
Solubility(mg/ml): 0.061000
Solubility(mol/l): 0.000255
Class: Soluble

SilicosIT
LogS: -5.52
Solubility(mg/ml): 0.000729
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.95

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: 2.00

21949905

Clc1ccc(cc1)n1nc(c2c1[nH]nc2N)C

Physiochemical Properties

Formula: C11H10ClN5
Mol.Weight: 247.68
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.09
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 67.60
TPSA: 72.52

Lipophilicity

ILOGP: 1.37
XLOGP3: 2.54
WLOGP: 2.30

MLOGP:2.58
Silicos ITLogP: 1.89
Consensus LogP:2.13

Water solubility

ESOL
LogS: -3.52
Solubility(mg/ml): 0.074900
Solubility(mol/l): 0.000303
Class: Soluble

Ali
LogS: -3.71
Solubility(mg/ml): 0.048300
Solubility(mol/l): 0.000195
Class: Soluble

SilicosIT
LogS: -4.09
Solubility(mg/ml): 0.020100
Solubility(mol/l): 0.000081
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: -6.01

Druglikeness

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

Medicinal Chemistry

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

1504582

N#Cc1ccc(cc1)n1ncc(c1)c1ccncn1

Physiochemical Properties

Formula: C14H9N5
Mol.Weight: 247.25
Heavy atoms: 19
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 0
MR: 69.31
TPSA: 67.39

Lipophilicity

ILOGP: 2.08
XLOGP3: 1.55
WLOGP: 2.20

MLOGP:0.68
Silicos ITLogP: 1.93
Consensus LogP:1.69

Water solubility

ESOL
LogS: -2.88
Solubility(mg/ml): 0.326000
Solubility(mol/l): 0.001320
Class: Soluble

Ali
LogS: -2.57
Solubility(mg/ml): 0.658000
Solubility(mol/l): 0.002660
Class: Soluble

SilicosIT
LogS: -4.79
Solubility(mg/ml): 0.004000
Solubility(mol/l): 0.000016
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: -6.71

Druglikeness

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

40571644

Cc1cccc(n1)Nc1ncnc(c1N)Cl

Physiochemical Properties

Formula: C10H10ClN5
Mol.Weight: 235.67
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.10
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 63.75
TPSA: 76.72

Lipophilicity

ILOGP: 1.34
XLOGP3: 2.02
WLOGP: 2.17

MLOGP:0.93
Silicos ITLogP: 1.51
Consensus LogP:1.59

Water solubility

ESOL
LogS: -3.00
Solubility(mg/ml): 0.237000
Solubility(mol/l): 0.001010
Class: Soluble

Ali
LogS: -3.26
Solubility(mg/ml): 0.130000
Solubility(mol/l): 0.000551
Class: Soluble

SilicosIT
LogS: -4.50
Solubility(mg/ml): 0.007450
Solubility(mol/l): 0.000032
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: -6.30

Druglikeness

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

64556011

CCn1ccc(n1)NC(=O)Nc1cccc(c1)C

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: 71.98
TPSA: 58.95

Lipophilicity

ILOGP: 1.92
XLOGP3: 1.79
WLOGP: 2.47

MLOGP:2.13
Silicos ITLogP: 1.09
Consensus LogP:1.88

Water solubility

ESOL
LogS: -2.60
Solubility(mg/ml): 0.607000
Solubility(mol/l): 0.002490
Class: Soluble

Ali
LogS: -2.65
Solubility(mg/ml): 0.551000
Solubility(mol/l): 0.002260
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: -6.52

Druglikeness

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

18177187

O=C(Nc1cccc(c1)C)NCc1ccncc1

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: 71.19
TPSA: 54.02

Lipophilicity

ILOGP: 2.09
XLOGP3: 1.85
WLOGP: 2.37

MLOGP:1.70
Silicos ITLogP: 2.11
Consensus LogP:2.02

Water solubility

ESOL
LogS: -2.66
Solubility(mg/ml): 0.522000
Solubility(mol/l): 0.002160
Class: Soluble

Ali
LogS: -2.61
Solubility(mg/ml): 0.599000
Solubility(mol/l): 0.002480
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: -6.46

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: 1.91

36242358

Clc1cn2cc(nc2c(c1)N)c1ccccc1

Physiochemical Properties

Formula: C13H10ClN3
Mol.Weight: 243.69
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 1
MR: 70.04
TPSA: 43.32

Lipophilicity

ILOGP: 2.27
XLOGP3: 3.37
WLOGP: 3.24

MLOGP:2.19
Silicos ITLogP: 2.36
Consensus LogP:2.69

Water solubility

ESOL
LogS: -4.06
Solubility(mg/ml): 0.021200
Solubility(mol/l): 0.000087
Class: Moderately soluble

Ali
LogS: -3.96
Solubility(mg/ml): 0.026800
Solubility(mol/l): 0.000110
Class: Soluble

SilicosIT
LogS: -4.87
Solubility(mg/ml): 0.003320
Solubility(mol/l): 0.000014
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: -5.39

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: 2.30

67934511

c1ccc(cc1)/C=C/c1n[nH]c(n1)c1ccccn1

Physiochemical Properties

Formula: C15H12N4
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 74.98
TPSA: 54.46

Lipophilicity

ILOGP: 2.27
XLOGP3: 2.92
WLOGP: 2.82

MLOGP:1.76
Silicos ITLogP: 3.52
Consensus LogP:2.66

Water solubility

ESOL
LogS: -3.68
Solubility(mg/ml): 0.051500
Solubility(mol/l): 0.000207
Class: Soluble

Ali
LogS: -3.72
Solubility(mg/ml): 0.046800
Solubility(mol/l): 0.000188
Class: Soluble

SilicosIT
LogS: -5.62
Solubility(mg/ml): 0.000596
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: -5.74

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: 2.97

58827105

COC(=O)c1cnc(nc1N)c1ccccc1

Physiochemical Properties

Formula: C12H11N3O2
Mol.Weight: 229.23
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 63.15
TPSA: 78.10

Lipophilicity

ILOGP: 2.12
XLOGP3: 1.92
WLOGP: 1.52

MLOGP:1.27
Silicos ITLogP: 1.59
Consensus LogP:1.69

Water solubility

ESOL
LogS: -2.80
Solubility(mg/ml): 0.367000
Solubility(mol/l): 0.001600
Class: Soluble

Ali
LogS: -3.18
Solubility(mg/ml): 0.150000
Solubility(mol/l): 0.000655
Class: Soluble

SilicosIT
LogS: -3.89
Solubility(mg/ml): 0.029300
Solubility(mol/l): 0.000128
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.98

988330

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

Physiochemical Properties

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

Lipophilicity

ILOGP: 1.72
XLOGP3: 2.99
WLOGP: 3.01

MLOGP:2.16
Silicos ITLogP: 2.69
Consensus LogP:2.51

Water solubility

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

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

SilicosIT
LogS: -5.50
Solubility(mg/ml): 0.000706
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.55

Druglikeness

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

Medicinal Chemistry

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

4052150

c1ccc(cc1)n1cc2c(n1)[nH]c1c(o2)cccc1

Physiochemical Properties

Formula: C15H11N3O
Mol.Weight: 249.27
Heavy atoms: 19
Aromatic heavy atoms:19
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 74.01
TPSA: 46.75

Lipophilicity

ILOGP: 2.56
XLOGP3: 3.57
WLOGP: 3.66

MLOGP:2.76
Silicos ITLogP: 2.74
Consensus LogP:3.06

Water solubility

ESOL
LogS: -4.31
Solubility(mg/ml): 0.012200
Solubility(mol/l): 0.000049
Class: Moderately soluble

Ali
LogS: -4.24
Solubility(mg/ml): 0.014400
Solubility(mol/l): 0.000058
Class: Moderately soluble

SilicosIT
LogS: -5.55
Solubility(mg/ml): 0.000704
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: Yes
Log kp: -5.29

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: 2.67

62208519

Cc1ccc(cc1C)n1ncc2c1ncnc2N

Physiochemical Properties

Formula: C13H13N5
Mol.Weight: 239.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.15
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 71.00
TPSA: 69.62

Lipophilicity

ILOGP: 2.12
XLOGP3: 2.23
WLOGP: 2.02

MLOGP:1.74
Silicos ITLogP: 1.65
Consensus LogP:1.95

Water solubility

ESOL
LogS: -3.28
Solubility(mg/ml): 0.126000
Solubility(mol/l): 0.000526
Class: Soluble

Ali
LogS: -3.33
Solubility(mg/ml): 0.113000
Solubility(mol/l): 0.000471
Class: Soluble

SilicosIT
LogS: -4.28
Solubility(mg/ml): 0.012600
Solubility(mol/l): 0.000053
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: -6.18

Druglikeness

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

Medicinal Chemistry

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

68572046

Cc1ccnc(c1)Nc1nc2c([nH]1)cccc2

Physiochemical Properties

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

Lipophilicity

ILOGP: 0.94
XLOGP3: 2.99
WLOGP: 3.01

MLOGP:2.16
Silicos ITLogP: 2.69
Consensus LogP:2.36

Water solubility

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

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

SilicosIT
LogS: -5.50
Solubility(mg/ml): 0.000706
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -5.55

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99

82750157

N#Cc1ccc2n(c1)nc(n2)c1cccc(c1)O

Physiochemical Properties

Formula: C13H8N4O
Mol.Weight: 236.23
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 1
MR: 65.16
TPSA: 74.21

Lipophilicity

ILOGP: 1.93
XLOGP3: 1.77
WLOGP: 1.97

MLOGP:1.25
Silicos ITLogP: 1.41
Consensus LogP:1.67

Water solubility

ESOL
LogS: -2.97
Solubility(mg/ml): 0.253000
Solubility(mol/l): 0.001070
Class: Soluble

Ali
LogS: -2.95
Solubility(mg/ml): 0.267000
Solubility(mol/l): 0.001130
Class: Soluble

SilicosIT
LogS: -3.75
Solubility(mg/ml): 0.042100
Solubility(mol/l): 0.000178
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
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: 2.27

12390656

c1ccc(cc1)c1[nH]nc(n1)Nc1ncccn1

Physiochemical Properties

Formula: C12H10N6
Mol.Weight: 238.25
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 66.95
TPSA: 79.38

Lipophilicity

ILOGP: 1.24
XLOGP3: 2.14
WLOGP: 2.01

MLOGP:1.56
Silicos ITLogP: 1.67
Consensus LogP:1.72

Water solubility

ESOL
LogS: -3.17
Solubility(mg/ml): 0.162000
Solubility(mol/l): 0.000682
Class: Soluble

Ali
LogS: -3.44
Solubility(mg/ml): 0.086700
Solubility(mol/l): 0.000364
Class: Soluble

SilicosIT
LogS: -5.21
Solubility(mg/ml): 0.001470
Solubility(mol/l): 0.000006
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: -6.23

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27

96964329

Cc1ccc2c(c1)cc([nH]2)c1[nH]nc(c1N)Cl

Physiochemical Properties

Formula: C12H11ClN4
Mol.Weight: 246.70
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 3
MR: 70.26
TPSA: 70.49

Lipophilicity

ILOGP: 1.46
XLOGP3: 2.68
WLOGP: 3.11

MLOGP:1.52
Silicos ITLogP: 3.46
Consensus LogP:2.45

Water solubility

ESOL
LogS: -3.60
Solubility(mg/ml): 0.061800
Solubility(mol/l): 0.000250
Class: Soluble

Ali
LogS: -3.81
Solubility(mg/ml): 0.038000
Solubility(mol/l): 0.000154
Class: Soluble

SilicosIT
LogS: -5.29
Solubility(mg/ml): 0.001270
Solubility(mol/l): 0.000005
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: -5.90

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: 2.45

76899731

Cc1ccc(cc1)c1ncc(c(n1)N)C(=O)N

Physiochemical Properties

Formula: C12H12N4O
Mol.Weight: 228.25
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 64.93
TPSA: 94.89

Lipophilicity

ILOGP: 1.67
XLOGP3: 1.31
WLOGP: 1.14

MLOGP:0.87
Silicos ITLogP: 1.34
Consensus LogP:1.27

Water solubility

ESOL
LogS: -2.47
Solubility(mg/ml): 0.772000
Solubility(mol/l): 0.003380
Class: Soluble

Ali
LogS: -2.90
Solubility(mg/ml): 0.285000
Solubility(mol/l): 0.001250
Class: Soluble

SilicosIT
LogS: -3.79
Solubility(mg/ml): 0.036600
Solubility(mol/l): 0.000160
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.06

77428066

Nc1cccn2c1nc(c2)c1ccc2c(c1)CCC2

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: 1
MR: 77.66
TPSA: 43.32

Lipophilicity

ILOGP: 2.54
XLOGP3: 3.58
WLOGP: 3.08

MLOGP:2.43
Silicos ITLogP: 2.85
Consensus LogP:2.90

Water solubility

ESOL
LogS: -4.16
Solubility(mg/ml): 0.017300
Solubility(mol/l): 0.000069
Class: Moderately soluble

Ali
LogS: -4.18
Solubility(mg/ml): 0.016600
Solubility(mol/l): 0.000067
Class: Moderately soluble

SilicosIT
LogS: -5.08
Solubility(mg/ml): 0.002080
Solubility(mol/l): 0.000008
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: -5.28

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 2.53

54937852

Cc1ccnc(c1)n1ncc(c1)c1ccccc1

Physiochemical Properties

Formula: C15H13N3
Mol.Weight: 235.28
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 0
MR: 71.76
TPSA: 30.71

Lipophilicity

ILOGP: 2.82
XLOGP3: 3.15
WLOGP: 3.24

MLOGP:2.69
Silicos ITLogP: 2.99
Consensus LogP:2.98

Water solubility

ESOL
LogS: -3.85
Solubility(mg/ml): 0.033200
Solubility(mol/l): 0.000141
Class: Soluble

Ali
LogS: -3.46
Solubility(mg/ml): 0.080700
Solubility(mol/l): 0.000343
Class: Soluble

SilicosIT
LogS: -5.47
Solubility(mg/ml): 0.000805
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: -5.50

Druglikeness

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

Medicinal Chemistry

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

82302746

Oc1ccc2c(c1)cc(c(=O)[nH]2)c1ccccc1

Physiochemical Properties

Formula: C15H11NO2
Mol.Weight: 237.25
Heavy atoms: 18
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 72.03
TPSA: 53.09

Lipophilicity

ILOGP: 1.93
XLOGP3: 2.63
WLOGP: 2.90

MLOGP:2.47
Silicos ITLogP: 3.65
Consensus LogP:2.72

Water solubility

ESOL
LogS: -3.56
Solubility(mg/ml): 0.065400
Solubility(mol/l): 0.000276
Class: Soluble

Ali
LogS: -3.40
Solubility(mg/ml): 0.095500
Solubility(mol/l): 0.000402
Class: Soluble

SilicosIT
LogS: -5.56
Solubility(mg/ml): 0.000658
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.88

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: 2.05

8728904

COc1c(cccc1OC)CNc1ncn[nH]1

Physiochemical Properties

Formula: C11H14N4O2
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 63.16
TPSA: 72.06

Lipophilicity

ILOGP: 1.45
XLOGP3: 1.74
WLOGP: 1.09

MLOGP:0.71
Silicos ITLogP: 1.55
Consensus LogP:1.31

Water solubility

ESOL
LogS: -2.54
Solubility(mg/ml): 0.680000
Solubility(mol/l): 0.002900
Class: Soluble

Ali
LogS: -2.87
Solubility(mg/ml): 0.316000
Solubility(mol/l): 0.001350
Class: Soluble

SilicosIT
LogS: -4.10
Solubility(mg/ml): 0.018700
Solubility(mol/l): 0.000080
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.49

Druglikeness

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

Medicinal Chemistry

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

36743991

COC(=O)Nc1scc(n1)c1cccc(c1)N

Physiochemical Properties

Formula: C11H11N3O2S
Mol.Weight: 249.29
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 67.74
TPSA: 105.48

Lipophilicity

ILOGP: 1.74
XLOGP3: 1.85
WLOGP: 2.39

MLOGP:0.76
Silicos ITLogP: 2.00
Consensus LogP:1.75

Water solubility

ESOL
LogS: -2.77
Solubility(mg/ml): 0.427000
Solubility(mol/l): 0.001710
Class: Soluble

Ali
LogS: -3.69
Solubility(mg/ml): 0.051400
Solubility(mol/l): 0.000206
Class: Soluble

SilicosIT
LogS: -3.59
Solubility(mg/ml): 0.064700
Solubility(mol/l): 0.000259
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.51

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: 2.66

44677656

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

Physiochemical Properties

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

Lipophilicity

ILOGP: 2.28
XLOGP3: 3.75
WLOGP: 2.76

MLOGP:3.10
Silicos ITLogP: 3.29
Consensus LogP:3.04

Water solubility

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

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

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

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

13019857

O=C(c1cnccn1)NCC#Cc1ccccc1

Physiochemical Properties

Formula: C14H11N3O
Mol.Weight: 237.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 67.29
TPSA: 54.88

Lipophilicity

ILOGP: 2.36
XLOGP3: 1.28
WLOGP: 1.34

MLOGP:0.81
Silicos ITLogP: 2.26
Consensus LogP:1.61

Water solubility

ESOL
LogS: -2.41
Solubility(mg/ml): 0.917000
Solubility(mol/l): 0.003870
Class: Soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.200000
Solubility(mol/l): 0.009290
Class: Soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.005140
Solubility(mol/l): 0.000022
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: 1
Leadlikeness: 1
Synthetic Accessibility: 2.46

36244177

N#Cc1ccc2n(c1)c(C)c(n2)c1ccc(cc1)C

Physiochemical Properties

Formula: C16H13N3
Mol.Weight: 247.29
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.12
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 0
MR: 75.28
TPSA: 41.09

Lipophilicity

ILOGP: 2.75
XLOGP3: 3.91
WLOGP: 3.49

MLOGP:2.09
Silicos ITLogP: 3.43
Consensus LogP:3.13

Water solubility

ESOL
LogS: -4.35
Solubility(mg/ml): 0.010900
Solubility(mol/l): 0.000044
Class: Moderately soluble

Ali
LogS: -4.47
Solubility(mg/ml): 0.008350
Solubility(mol/l): 0.000034
Class: Moderately soluble

SilicosIT
LogS: -5.47
Solubility(mg/ml): 0.000840
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log kp: -5.03

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: 2.50

3852684

N#Cc1nn(c2c1c(N)ncn2)c1ccccc1

Physiochemical Properties

Formula: C12H8N6
Mol.Weight: 236.23
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 1
MR: 65.78
TPSA: 93.41

Lipophilicity

ILOGP: 1.85
XLOGP3: 1.55
WLOGP: 1.28

MLOGP:0.58
Silicos ITLogP: 0.67
Consensus LogP:1.18

Water solubility

ESOL
LogS: -2.83
Solubility(mg/ml): 0.348000
Solubility(mol/l): 0.001470
Class: Soluble

Ali
LogS: -3.12
Solubility(mg/ml): 0.179000
Solubility(mol/l): 0.000756
Class: Soluble

SilicosIT
LogS: -3.59
Solubility(mg/ml): 0.060400
Solubility(mol/l): 0.000256
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
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: 2.26

15442888

Fc1ccc(cc1)n1ncc2c1ncnc2N

Physiochemical Properties

Formula: C11H8FN5
Mol.Weight: 229.21
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 1
MR: 61.02
TPSA: 69.62

Lipophilicity

ILOGP: 1.79
XLOGP3: 1.60
WLOGP: 1.96

MLOGP:1.59
Silicos ITLogP: 1.11
Consensus LogP:1.61

Water solubility

ESOL
LogS: -2.86
Solubility(mg/ml): 0.319000
Solubility(mol/l): 0.001390
Class: Soluble

Ali
LogS: -2.67
Solubility(mg/ml): 0.486000
Solubility(mol/l): 0.002120
Class: Soluble

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.56

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: 2.04

49476139

O=C(Nc1c[nH]nc1C)CCCc1ccccc1

Physiochemical Properties

Formula: C14H17N3O
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 71.97
TPSA: 57.78

Lipophilicity

ILOGP: 1.80
XLOGP3: 2.04
WLOGP: 2.49

MLOGP:1.74
Silicos ITLogP: 3.15
Consensus LogP:2.24

Water solubility

ESOL
LogS: -2.69
Solubility(mg/ml): 0.497000
Solubility(mol/l): 0.002040
Class: Soluble

Ali
LogS: -2.88
Solubility(mg/ml): 0.320000
Solubility(mol/l): 0.001310
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: 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: 1.94

1672924

Cc1ccc(cc1)n1ncc2c1ncnc2N

Physiochemical Properties

Formula: C12H11N5
Mol.Weight: 225.25
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 66.03
TPSA: 69.62

Lipophilicity

ILOGP: 1.93
XLOGP3: 1.86
WLOGP: 1.71

MLOGP:1.46
Silicos ITLogP: 1.17
Consensus LogP:1.63

Water solubility

ESOL
LogS: -3.00
Solubility(mg/ml): 0.228000
Solubility(mol/l): 0.001010
Class: Soluble

Ali
LogS: -2.94
Solubility(mg/ml): 0.257000
Solubility(mol/l): 0.001140
Class: Soluble

SilicosIT
LogS: -3.89
Solubility(mg/ml): 0.028800
Solubility(mol/l): 0.000128
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -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: 2.04

8048405

c1ccc(cc1)Cc1n[nH]c(n1)c1ccccn1

Physiochemical Properties

Formula: C14H12N4
Mol.Weight: 236.27
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 69.07
TPSA: 54.46

Lipophilicity

ILOGP: 2.07
XLOGP3: 2.57
WLOGP: 2.46

MLOGP:1.58
Silicos ITLogP: 3.35
Consensus LogP:2.41

Water solubility

ESOL
LogS: -3.42
Solubility(mg/ml): 0.088800
Solubility(mol/l): 0.000376
Class: Soluble

Ali
LogS: -3.36
Solubility(mg/ml): 0.103000
Solubility(mol/l): 0.000435
Class: Soluble

SilicosIT
LogS: -5.94
Solubility(mg/ml): 0.000274
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.92

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: 2.55

8647740

Fc1ccc(cc1)n1ncc2c1ncnc2O

Physiochemical Properties

Formula: C11H7FN4O
Mol.Weight: 230.20
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 5
H-bond donors: 1
MR: 58.64
TPSA: 63.83

Lipophilicity

ILOGP: 2.11
XLOGP3: 1.53
WLOGP: 2.08

MLOGP:1.59
Silicos ITLogP: 1.35
Consensus LogP:1.73

Water solubility

ESOL
LogS: -2.82
Solubility(mg/ml): 0.350000
Solubility(mol/l): 0.001520
Class: Soluble

Ali
LogS: -2.48
Solubility(mg/ml): 0.763000
Solubility(mol/l): 0.003320
Class: Soluble

SilicosIT
LogS: -3.57
Solubility(mg/ml): 0.062000
Solubility(mol/l): 0.000269
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.62

Druglikeness

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

79496816

O=C(c1ccc2c(c1)n(C)cc2)Nc1n[nH]cn1

Physiochemical Properties

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

Lipophilicity

ILOGP: 1.07
XLOGP3: 1.23
WLOGP: 1.36

MLOGP:0.75
Silicos ITLogP: 1.06
Consensus LogP:1.10

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.90

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.93

77258574

N#Cc1cc2ccc(cc2c(n1)c1ccncc1)C

Physiochemical Properties

Formula: C16H11N3
Mol.Weight: 245.28
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.06
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 0
MR: 74.66
TPSA: 49.57

Lipophilicity

ILOGP: 2.35
XLOGP3: 3.11
WLOGP: 3.48

MLOGP:1.38
Silicos ITLogP: 3.95
Consensus LogP:2.85

Water solubility

ESOL
LogS: -3.88
Solubility(mg/ml): 0.032500
Solubility(mol/l): 0.000133
Class: Soluble

Ali
LogS: -3.82
Solubility(mg/ml): 0.037200
Solubility(mol/l): 0.000152
Class: Soluble

SilicosIT
LogS: -6.32
Solubility(mg/ml): 0.000116
Solubility(mol/l): 0.000000
Class: Poorly soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.59

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: 2.22

82301256

N#Cc1cnc2c(c1N)cnn2c1ccccc1

Physiochemical Properties

Formula: C13H9N5
Mol.Weight: 235.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 67.98
TPSA: 80.52

Lipophilicity

ILOGP: 1.75
XLOGP3: 2.08
WLOGP: 1.88

MLOGP:1.25
Silicos ITLogP: 1.21
Consensus LogP:1.63

Water solubility

ESOL
LogS: -3.16
Solubility(mg/ml): 0.163000
Solubility(mol/l): 0.000693
Class: Soluble

Ali
LogS: -3.40
Solubility(mg/ml): 0.093500
Solubility(mol/l): 0.000398
Class: Soluble

SilicosIT
LogS: -3.96
Solubility(mg/ml): 0.025500
Solubility(mol/l): 0.000108
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
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: 2.19

16973161

COc1cccc(c1O)CNc1ccc(nc1)C

Physiochemical Properties

Formula: C14H16N2O2
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 71.51
TPSA: 54.38

Lipophilicity

ILOGP: 2.57
XLOGP3: 2.35
WLOGP: 2.37

MLOGP:1.09
Silicos ITLogP: 2.54
Consensus LogP:2.19

Water solubility

ESOL
LogS: -3.06
Solubility(mg/ml): 0.211000
Solubility(mol/l): 0.000862
Class: Soluble

Ali
LogS: -3.13
Solubility(mg/ml): 0.180000
Solubility(mol/l): 0.000738
Class: Soluble

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
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: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.06

83372613

CCc1cc(C#N)c(nc1c1ccccc1)N

Physiochemical Properties

Formula: C14H13N3
Mol.Weight: 223.27
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 68.57
TPSA: 62.70

Lipophilicity

ILOGP: 2.15
XLOGP3: 3.23
WLOGP: 2.77

MLOGP:1.73
Silicos ITLogP: 3.07
Consensus LogP:2.59

Water solubility

ESOL
LogS: -3.65
Solubility(mg/ml): 0.050000
Solubility(mol/l): 0.000224
Class: Soluble

Ali
LogS: -4.22
Solubility(mg/ml): 0.013500
Solubility(mol/l): 0.000060
Class: Moderately soluble

SilicosIT
LogS: -5.07
Solubility(mg/ml): 0.001910
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: -5.37

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35

50871125

Nc1cccc(c1)NC(=O)c1cc(F)ccc1C

Physiochemical Properties

Formula: C14H13FN2O
Mol.Weight: 244.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 69.98
TPSA: 55.12

Lipophilicity

ILOGP: 2.02
XLOGP3: 2.31
WLOGP: 3.21

MLOGP:3.06
Silicos ITLogP: 2.77
Consensus LogP:2.67

Water solubility

ESOL
LogS: -3.11
Solubility(mg/ml): 0.192000
Solubility(mol/l): 0.000785
Class: Soluble

Ali
LogS: -3.11
Solubility(mg/ml): 0.191000
Solubility(mol/l): 0.000784
Class: Soluble

SilicosIT
LogS: -5.23
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: -6.15

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: 1.89

59973965

N#Cc1ccc(cc1)c1ncc(o1)c1cccnc1

Physiochemical Properties

Formula: C15H9N3O
Mol.Weight: 247.25
Heavy atoms: 19
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 0
MR: 69.89
TPSA: 62.71

Lipophilicity

ILOGP: 2.38
XLOGP3: 2.31
WLOGP: 3.28

MLOGP:0.95
Silicos ITLogP: 3.39
Consensus LogP:2.46

Water solubility

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

Ali
LogS: -3.27
Solubility(mg/ml): 0.134000
Solubility(mol/l): 0.000543
Class: Soluble

SilicosIT
LogS: -5.99
Solubility(mg/ml): 0.000252
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.17

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: 2.96

75873084

O=c1[nH]cnc(c1N)N1CCc2c(C1)cccc2

Physiochemical Properties

Formula: C13H14N4O
Mol.Weight: 242.28
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.23
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 73.74
TPSA: 75.01

Lipophilicity

ILOGP: 1.52
XLOGP3: 0.68
WLOGP: 0.39

MLOGP:1.28
Silicos ITLogP: 1.69
Consensus LogP:1.11

Water solubility

ESOL
LogS: -2.20
Solubility(mg/ml): 1.540000
Solubility(mol/l): 0.006340
Class: Soluble

Ali
LogS: -1.83
Solubility(mg/ml): 3.570000
Solubility(mol/l): 0.014700
Class: Very soluble

SilicosIT
LogS: -3.89
Solubility(mg/ml): 0.031100
Solubility(mol/l): 0.000129
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

40780648

Nc1nc(nc(n1)n1cccc1)c1ccccc1

Physiochemical Properties

Formula: C13H11N5
Mol.Weight: 237.26
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 68.99
TPSA: 69.62

Lipophilicity

ILOGP: 2.56
XLOGP3: 2.44
WLOGP: 1.92

MLOGP:1.29
Silicos ITLogP: 1.22
Consensus LogP:1.89

Water solubility

ESOL
LogS: -3.42
Solubility(mg/ml): 0.091200
Solubility(mol/l): 0.000385
Class: Soluble

Ali
LogS: -3.55
Solubility(mg/ml): 0.067600
Solubility(mol/l): 0.000285
Class: Soluble

SilicosIT
LogS: -4.35
Solubility(mg/ml): 0.010700
Solubility(mol/l): 0.000045
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: -6.01

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26

54543

Nc1cccc(c1)/C=C/C#Cc1cccc(c1)N

Physiochemical Properties

Formula: C16H14N2
Mol.Weight: 234.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 0
H-bond donors: 2
MR: 77.60
TPSA: 52.04

Lipophilicity

ILOGP: 2.40
XLOGP3: 3.22
WLOGP: 2.90

MLOGP:3.30
Silicos ITLogP: 3.00
Consensus LogP:2.96

Water solubility

ESOL
LogS: -3.75
Solubility(mg/ml): 0.041800
Solubility(mol/l): 0.000178
Class: Soluble

Ali
LogS: -3.99
Solubility(mg/ml): 0.024200
Solubility(mol/l): 0.000103
Class: Soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.009860
Solubility(mol/l): 0.000042
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -5.44

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: 2.96

2489477

Nc1cccc(c1)/C=C/C#Cc1cccc(c1)N

Physiochemical Properties

Formula: C16H14N2
Mol.Weight: 234.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 0
H-bond donors: 2
MR: 77.60
TPSA: 52.04

Lipophilicity

ILOGP: 2.40
XLOGP3: 3.22
WLOGP: 2.90

MLOGP:3.30
Silicos ITLogP: 3.00
Consensus LogP:2.96

Water solubility

ESOL
LogS: -3.75
Solubility(mg/ml): 0.041800
Solubility(mol/l): 0.000178
Class: Soluble

Ali
LogS: -3.99
Solubility(mg/ml): 0.024200
Solubility(mol/l): 0.000103
Class: Soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.009860
Solubility(mol/l): 0.000042
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -5.44

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: 2.96

89202955

N#Cc1cc(oc1C1CC1)c1c[nH]c2c1cccc2

Physiochemical Properties

Formula: C16H12N2O
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:14
Fraction Csp3: 0.19
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 73.18
TPSA: 52.72

Lipophilicity

ILOGP: 2.42
XLOGP3: 3.07
WLOGP: 4.11

MLOGP:1.72
Silicos ITLogP: 4.44
Consensus LogP:3.15

Water solubility

ESOL
LogS: -3.73
Solubility(mg/ml): 0.046600
Solubility(mol/l): 0.000188
Class: Soluble

Ali
LogS: -3.84
Solubility(mg/ml): 0.035600
Solubility(mol/l): 0.000143
Class: Soluble

SilicosIT
LogS: -5.71
Solubility(mg/ml): 0.000490
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: -5.63

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: 2.97

77084509

O=C1CCn2c(N1)cc(n2)c1ccc(cc1)Cl

Physiochemical Properties

Formula: C12H10ClN3O
Mol.Weight: 247.68
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 69.07
TPSA: 46.92

Lipophilicity

ILOGP: 2.03
XLOGP3: 1.67
WLOGP: 1.97

MLOGP:2.15
Silicos ITLogP: 2.22
Consensus LogP:2.01

Water solubility

ESOL
LogS: -2.84
Solubility(mg/ml): 0.358000
Solubility(mol/l): 0.001440
Class: Soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.330000
Solubility(mol/l): 0.005380
Class: Soluble

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.011900
Solubility(mol/l): 0.000048
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: -6.63

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: 2.36

13131892

Nc1cnccc1SCCOc1ccccc1

Physiochemical Properties

Formula: C13H14N2OS
Mol.Weight: 246.33
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 71.18
TPSA: 73.44

Lipophilicity

ILOGP: 2.32
XLOGP3: 2.35
WLOGP: 2.84

MLOGP:1.68
Silicos ITLogP: 2.56
Consensus LogP:2.35

Water solubility

ESOL
LogS: -3.04
Solubility(mg/ml): 0.225000
Solubility(mol/l): 0.000912
Class: Soluble

Ali
LogS: -3.53
Solubility(mg/ml): 0.072400
Solubility(mol/l): 0.000294
Class: Soluble

SilicosIT
LogS: -4.85
Solubility(mg/ml): 0.003490
Solubility(mol/l): 0.000014
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -6.13

Druglikeness

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

Medicinal Chemistry

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

37190014

N#Cc1ccc2n(c1)c(C)c(n2)c1ccccc1

Physiochemical Properties

Formula: C15H11N3
Mol.Weight: 233.27
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 0
MR: 70.31
TPSA: 41.09

Lipophilicity

ILOGP: 2.50
XLOGP3: 3.54
WLOGP: 3.18

MLOGP:1.84
Silicos ITLogP: 2.94
Consensus LogP:2.80

Water solubility

ESOL
LogS: -4.07
Solubility(mg/ml): 0.020000
Solubility(mol/l): 0.000086
Class: Moderately soluble

Ali
LogS: -4.09
Solubility(mg/ml): 0.019100
Solubility(mol/l): 0.000082
Class: Moderately soluble

SilicosIT
LogS: -5.08
Solubility(mg/ml): 0.001930
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log kp: -5.21

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

36244176

Fc1ccc(cc1)c1ncc(c(n1)N)C(=O)N

Physiochemical Properties

Formula: C11H9FN4O
Mol.Weight: 232.21
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 59.93
TPSA: 94.89

Lipophilicity

ILOGP: 1.54
XLOGP3: 1.04
WLOGP: 1.39

MLOGP:1.00
Silicos ITLogP: 1.27
Consensus LogP:1.25

Water solubility

ESOL
LogS: -2.33
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004730
Class: Soluble

Ali
LogS: -2.62
Solubility(mg/ml): 0.553000
Solubility(mol/l): 0.002380
Class: Soluble

SilicosIT
LogS: -3.69
Solubility(mg/ml): 0.047700
Solubility(mol/l): 0.000206
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.98

76900048

NC(=O)c1ccc(nc1)c1cnc2c(c1)cccc2

Physiochemical Properties

Formula: C15H11N3O
Mol.Weight: 249.27
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 73.07
TPSA: 68.87

Lipophilicity

ILOGP: 1.71
XLOGP3: 1.66
WLOGP: 2.40

MLOGP:1.22
Silicos ITLogP: 2.61
Consensus LogP:1.92

Water solubility

ESOL
LogS: -2.92
Solubility(mg/ml): 0.298000
Solubility(mol/l): 0.001200
Class: Soluble

Ali
LogS: -2.72
Solubility(mg/ml): 0.475000
Solubility(mol/l): 0.001910
Class: Soluble

SilicosIT
LogS: -5.44
Solubility(mg/ml): 0.000905
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: Yes
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: 2.31

65369941

O=C(Nc1scc(n1)C)Nc1ccc(cc1)O

Physiochemical Properties

Formula: C11H11N3O2S
Mol.Weight: 249.29
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 67.82
TPSA: 102.49

Lipophilicity

ILOGP: 2.07
XLOGP3: 1.89
WLOGP: 2.42

MLOGP:1.03
Silicos ITLogP: 1.92
Consensus LogP:1.87

Water solubility

ESOL
LogS: -2.79
Solubility(mg/ml): 0.403000
Solubility(mol/l): 0.001620
Class: Soluble

Ali
LogS: -3.66
Solubility(mg/ml): 0.053900
Solubility(mol/l): 0.000216
Class: Soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.052000
Solubility(mol/l): 0.000208
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: -6.48

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: 2.46

97104535

O=C(c1ccnnc1)Nc1c[nH]c2c1cccc2

Physiochemical Properties

Formula: C13H10N4O
Mol.Weight: 238.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 68.10
TPSA: 70.67

Lipophilicity

ILOGP: 1.29
XLOGP3: 0.81
WLOGP: 2.02

MLOGP:0.99
Silicos ITLogP: 2.08
Consensus LogP:1.44

Water solubility

ESOL
LogS: -2.25
Solubility(mg/ml): 1.350000
Solubility(mol/l): 0.005670
Class: Soluble

Ali
LogS: -1.88
Solubility(mg/ml): 3.170000
Solubility(mol/l): 0.013300
Class: Very soluble

SilicosIT
LogS: -5.06
Solubility(mg/ml): 0.002060
Solubility(mol/l): 0.000009
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: -7.18

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.98

20999847

Nc1nccc(c1)C(=O)Nc1ccc(c(c1)C)C

Physiochemical Properties

Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 72.79
TPSA: 68.01

Lipophilicity

ILOGP: 1.89
XLOGP3: 2.07
WLOGP: 2.35

MLOGP:1.83
Silicos ITLogP: 2.31
Consensus LogP:2.09

Water solubility

ESOL
LogS: -2.94
Solubility(mg/ml): 0.280000
Solubility(mol/l): 0.001160
Class: Soluble

Ali
LogS: -3.13
Solubility(mg/ml): 0.180000
Solubility(mol/l): 0.000746
Class: Soluble

SilicosIT
LogS: -4.96
Solubility(mg/ml): 0.002620
Solubility(mol/l): 0.000011
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: -6.30

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.92

50696559

O=C(c1n[nH]c2c1CCCCC2)Nc1nc[nH]n1

Physiochemical Properties

Formula: C11H14N6O
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 64.98
TPSA: 99.35

Lipophilicity

ILOGP: 0.18
XLOGP3: 1.55
WLOGP: 0.86

MLOGP:0.82
Silicos ITLogP: 1.68
Consensus LogP:1.02

Water solubility

ESOL
LogS: -2.56
Solubility(mg/ml): 0.684000
Solubility(mol/l): 0.002780
Class: Soluble

Ali
LogS: -3.25
Solubility(mg/ml): 0.140000
Solubility(mol/l): 0.000568
Class: Soluble

SilicosIT
LogS: -3.61
Solubility(mg/ml): 0.060200
Solubility(mol/l): 0.000244
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.70

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.71

96231931

CNC(=O)c1cnc(nc1N)c1cccnc1

Physiochemical Properties

Formula: C11H11N5O
Mol.Weight: 229.24
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 62.66
TPSA: 93.79

Lipophilicity

ILOGP: 1.49
XLOGP3: 0.28
WLOGP: 0.49

MLOGP:-0.23
Silicos ITLogP: 0.75
Consensus LogP:0.55

Water solubility

ESOL
LogS: -1.76
Solubility(mg/ml): 3.970000
Solubility(mol/l): 0.017300
Class: Very soluble

Ali
LogS: -1.81
Solubility(mg/ml): 3.540000
Solubility(mol/l): 0.015400
Class: Very soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.033700
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: -7.50

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22

76900789

CC(c1ccc(cc1)CNc1ncn[nH]1)C

Physiochemical Properties

Formula: C12H16N4
Mol.Weight: 216.28
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 64.76
TPSA: 53.60

Lipophilicity

ILOGP: 1.81
XLOGP3: 2.92
WLOGP: 2.20

MLOGP:2.09
Silicos ITLogP: 2.54
Consensus LogP:2.31

Water solubility

ESOL
LogS: -3.27
Solubility(mg/ml): 0.117000
Solubility(mol/l): 0.000543
Class: Soluble

Ali
LogS: -3.71
Solubility(mg/ml): 0.042500
Solubility(mol/l): 0.000196
Class: Soluble

SilicosIT
LogS: -4.67
Solubility(mg/ml): 0.004670
Solubility(mol/l): 0.000022
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.55

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.88

5019532

N#CCc1c(nc2n1cc(C)cc2)c1ccncc1

Physiochemical Properties

Formula: C15H12N4
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 72.91
TPSA: 53.98

Lipophilicity

ILOGP: 2.08
XLOGP3: 2.41
WLOGP: 2.77

MLOGP:0.99
Silicos ITLogP: 2.74
Consensus LogP:2.20

Water solubility

ESOL
LogS: -3.35
Solubility(mg/ml): 0.111000
Solubility(mol/l): 0.000447
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.162000
Solubility(mol/l): 0.000652
Class: Soluble

SilicosIT
LogS: -5.11
Solubility(mg/ml): 0.001910
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.10

Druglikeness

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

Medicinal Chemistry

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

31921749

C[C@H]1Oc2c(C1)cc(cc2)C#Cc1cccc(c1)N

Physiochemical Properties

Formula: C17H15NO
Mol.Weight: 249.31
Heavy atoms: 19
Aromatic heavy atoms:12
Fraction Csp3: 0.18
Rotatable bonds: 0
H-bond acceptors: 1
H-bond donors: 1
MR: 77.42
TPSA: 35.25

Lipophilicity

ILOGP: 3.04
XLOGP3: 3.70
WLOGP: 3.08

MLOGP:3.23
Silicos ITLogP: 3.79
Consensus LogP:3.37

Water solubility

ESOL
LogS: -4.18
Solubility(mg/ml): 0.016300
Solubility(mol/l): 0.000066
Class: Moderately soluble

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

SilicosIT
LogS: -5.09
Solubility(mg/ml): 0.002020
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 2
Leadlikeness: 2
Synthetic Accessibility: 3.02

37547794

Nc1nccc(n1)c1ccc(cc1)n1cccc1

Physiochemical Properties

Formula: C14H12N4
Mol.Weight: 236.27
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 71.20
TPSA: 56.73

Lipophilicity

ILOGP: 2.17
XLOGP3: 1.92
WLOGP: 2.52

MLOGP:1.44
Silicos ITLogP: 1.76
Consensus LogP:1.97

Water solubility

ESOL
LogS: -3.08
Solubility(mg/ml): 0.196000
Solubility(mol/l): 0.000829
Class: Soluble

Ali
LogS: -2.73
Solubility(mg/ml): 0.435000
Solubility(mol/l): 0.001840
Class: Soluble

SilicosIT
LogS: -4.72
Solubility(mg/ml): 0.004510
Solubility(mol/l): 0.000019
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: -6.38

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

2384384

Clc1cn2cc(nc2c(c1)N)c1ccncc1

Physiochemical Properties

Formula: C12H9ClN4
Mol.Weight: 244.68
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 67.84
TPSA: 56.21

Lipophilicity

ILOGP: 1.92
XLOGP3: 2.30
WLOGP: 2.64

MLOGP:1.08
Silicos ITLogP: 1.82
Consensus LogP:1.95

Water solubility

ESOL
LogS: -3.39
Solubility(mg/ml): 0.099000
Solubility(mol/l): 0.000405
Class: Soluble

Ali
LogS: -3.12
Solubility(mg/ml): 0.186000
Solubility(mol/l): 0.000762
Class: Soluble

SilicosIT
LogS: -4.49
Solubility(mg/ml): 0.007860
Solubility(mol/l): 0.000032
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: -6.16

Druglikeness

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

Medicinal Chemistry

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

36242417

O=C(Nc1cnn(c1)C)Nc1ccc(c(c1)C)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: 72.14
TPSA: 58.95

Lipophilicity

ILOGP: 2.18
XLOGP3: 1.52
WLOGP: 2.30

MLOGP:1.72
Silicos ITLogP: 1.22
Consensus LogP:1.79

Water solubility

ESOL
LogS: -2.50
Solubility(mg/ml): 0.772000
Solubility(mol/l): 0.003160
Class: Soluble

Ali
LogS: -2.37
Solubility(mg/ml): 1.050000
Solubility(mol/l): 0.004300
Class: Soluble

SilicosIT
LogS: -4.15
Solubility(mg/ml): 0.017400
Solubility(mol/l): 0.000071
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: -6.71

Druglikeness

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

48050673

Cc1ccc(cc1)N(CCc1ccc(cc1)N)C

Physiochemical Properties

Formula: C16H20N2
Mol.Weight: 240.34
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 0
H-bond donors: 1
MR: 79.31
TPSA: 29.26

Lipophilicity

ILOGP: 2.65
XLOGP3: 3.68
WLOGP: 3.26

MLOGP:3.45
Silicos ITLogP: 3.13
Consensus LogP:3.23

Water solubility

ESOL
LogS: -3.88
Solubility(mg/ml): 0.031800
Solubility(mol/l): 0.000132
Class: Soluble

Ali
LogS: -3.98
Solubility(mg/ml): 0.024900
Solubility(mol/l): 0.000104
Class: Soluble

SilicosIT
LogS: -5.48
Solubility(mg/ml): 0.000792
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log kp: -5.15

Druglikeness

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

Medicinal Chemistry

PAINS: 2
Brenk: 1
Leadlikeness: 2
Synthetic Accessibility: 1.52

50000797

Cc1ccnc(n1)NCc1cccc2c1cccc2

Physiochemical Properties

Formula: C16H15N3
Mol.Weight: 249.31
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.12
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 78.30
TPSA: 37.81

Lipophilicity

ILOGP: 2.63
XLOGP3: 3.66
WLOGP: 3.21

MLOGP:2.53
Silicos ITLogP: 3.52
Consensus LogP:3.11

Water solubility

ESOL
LogS: -4.12
Solubility(mg/ml): 0.019100
Solubility(mol/l): 0.000076
Class: Moderately soluble

Ali
LogS: -4.14
Solubility(mg/ml): 0.017900
Solubility(mol/l): 0.000072
Class: Moderately soluble

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

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 1.89

61859483

CN1[C@H](CSc2ncn[nH]2)Nc2c1cccc2

Physiochemical Properties

Formula: C11H13N5S
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 74.89
TPSA: 82.14

Lipophilicity

ILOGP: 1.44
XLOGP3: 2.57
WLOGP: 0.83

MLOGP:1.52
Silicos ITLogP: 1.19
Consensus LogP:1.51

Water solubility

ESOL
LogS: -3.27
Solubility(mg/ml): 0.132000
Solubility(mol/l): 0.000533
Class: Soluble

Ali
LogS: -3.94
Solubility(mg/ml): 0.028200
Solubility(mol/l): 0.000114
Class: Soluble

SilicosIT
LogS: -3.72
Solubility(mg/ml): 0.047300
Solubility(mol/l): 0.000191
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.98

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: 3.02

38591925

CCc1c(nc(n(c1=O)N)N)c1ccccc1

Physiochemical Properties

Formula: C12H14N4O
Mol.Weight: 230.27
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 68.25
TPSA: 86.93

Lipophilicity

ILOGP: 1.33
XLOGP3: 0.58
WLOGP: 0.78

MLOGP:1.41
Silicos ITLogP: 0.90
Consensus LogP:1.00

Water solubility

ESOL
LogS: -2.02
Solubility(mg/ml): 2.180000
Solubility(mol/l): 0.009480
Class: Soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.420000
Solubility(mol/l): 0.010500
Class: Very soluble

SilicosIT
LogS: -3.33
Solubility(mg/ml): 0.107000
Solubility(mol/l): 0.000465
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: 2.57

39630497

CC([C@H]1[NH2+]CCc2c1cc1cc(O)ccc1c2)C

Physiochemical Properties

Formula: C16H20NO
Mol.Weight: 242.34
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.38
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 2
MR: 80.70
TPSA: 36.84

Lipophilicity

ILOGP: 2.56
XLOGP3: 3.58
WLOGP: 1.66

MLOGP:-0.85
Silicos ITLogP: 3.55
Consensus LogP:2.10

Water solubility

ESOL
LogS: -3.94
Solubility(mg/ml): 0.027600
Solubility(mol/l): 0.000114
Class: Soluble

Ali
LogS: -4.04
Solubility(mg/ml): 0.022100
Solubility(mol/l): 0.000091
Class: Moderately soluble

SilicosIT
LogS: -4.98
Solubility(mg/ml): 0.002550
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.24

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: 2.37

83655579

Cc1n[nH]cc1Nc1ncnc2c1cccc2C

Physiochemical Properties

Formula: C13H13N5
Mol.Weight: 239.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.15
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 71.16
TPSA: 66.49

Lipophilicity

ILOGP: 1.64
XLOGP3: 2.47
WLOGP: 2.71

MLOGP:1.74
Silicos ITLogP: 2.63
Consensus LogP:2.24

Water solubility

ESOL
LogS: -3.36
Solubility(mg/ml): 0.103000
Solubility(mol/l): 0.000432
Class: Soluble

Ali
LogS: -3.51
Solubility(mg/ml): 0.073800
Solubility(mol/l): 0.000309
Class: Soluble

SilicosIT
LogS: -5.52
Solubility(mg/ml): 0.000729
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: -6.01

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.37

95418989

Cc1cccc(c1)c1nn(c(n1)N)C(=O)C1CC1

Physiochemical Properties

Formula: C13H14N4O
Mol.Weight: 242.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 68.82
TPSA: 73.80

Lipophilicity

ILOGP: 2.47
XLOGP3: 2.57
WLOGP: 1.83

MLOGP:1.72
Silicos ITLogP: 1.53
Consensus LogP:2.02

Water solubility

ESOL
LogS: -3.22
Solubility(mg/ml): 0.148000
Solubility(mol/l): 0.000609
Class: Soluble

Ali
LogS: -3.77
Solubility(mg/ml): 0.041300
Solubility(mol/l): 0.000171
Class: Soluble

SilicosIT
LogS: -3.14
Solubility(mg/ml): 0.176000
Solubility(mol/l): 0.000728
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.95

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: 2.46

21804824

Cc1ccc(cc1)Sc1cn(c(=O)[nH]1)C(=O)N

Physiochemical Properties

Formula: C11H11N3O2S
Mol.Weight: 249.29
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 65.14
TPSA: 106.18

Lipophilicity

ILOGP: 1.32
XLOGP3: 1.73
WLOGP: 1.56

MLOGP:1.36
Silicos ITLogP: 1.32
Consensus LogP:1.46

Water solubility

ESOL
LogS: -2.76
Solubility(mg/ml): 0.437000
Solubility(mol/l): 0.001750
Class: Soluble

Ali
LogS: -3.58
Solubility(mg/ml): 0.066100
Solubility(mol/l): 0.000265
Class: Soluble

SilicosIT
LogS: -2.93
Solubility(mg/ml): 0.295000
Solubility(mol/l): 0.001180
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.59

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: 2.58

39125101

N#Cc1c(N)nn2c1scc2c1ccccc1

Physiochemical Properties

Formula: C12H8N4S
Mol.Weight: 240.28
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 67.62
TPSA: 95.35

Lipophilicity

ILOGP: 2.01
XLOGP3: 2.66
WLOGP: 2.52

MLOGP:1.58
Silicos ITLogP: 2.37
Consensus LogP:2.23

Water solubility

ESOL
LogS: -3.55
Solubility(mg/ml): 0.067900
Solubility(mol/l): 0.000283
Class: Soluble

Ali
LogS: -4.31
Solubility(mg/ml): 0.011700
Solubility(mol/l): 0.000049
Class: Moderately soluble

SilicosIT
LogS: -3.61
Solubility(mg/ml): 0.059500
Solubility(mol/l): 0.000248
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
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: 2.85

82305840

Cc1cccc(c1)n1ncc2c1ncnc2N

Physiochemical Properties

Formula: C12H11N5
Mol.Weight: 225.25
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 66.03
TPSA: 69.62

Lipophilicity

ILOGP: 1.93
XLOGP3: 1.86
WLOGP: 1.71

MLOGP:1.46
Silicos ITLogP: 1.17
Consensus LogP:1.63

Water solubility

ESOL
LogS: -3.00
Solubility(mg/ml): 0.228000
Solubility(mol/l): 0.001010
Class: Soluble

Ali
LogS: -2.94
Solubility(mg/ml): 0.257000
Solubility(mol/l): 0.001140
Class: Soluble

SilicosIT
LogS: -3.89
Solubility(mg/ml): 0.028800
Solubility(mol/l): 0.000128
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -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: 2.03

103265

C=CCNC(=O)c1oc2c(c1C)cccc2Cl

Physiochemical Properties

Formula: C13H12ClNO2
Mol.Weight: 249.69
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 68.33
TPSA: 42.24

Lipophilicity

ILOGP: 2.95
XLOGP3: 3.57
WLOGP: 3.31

MLOGP:2.27
Silicos ITLogP: 3.74
Consensus LogP:3.17

Water solubility

ESOL
LogS: -3.76
Solubility(mg/ml): 0.042900
Solubility(mol/l): 0.000172
Class: Soluble

Ali
LogS: -4.14
Solubility(mg/ml): 0.018000
Solubility(mol/l): 0.000072
Class: Moderately soluble

SilicosIT
LogS: -5.15
Solubility(mg/ml): 0.001780
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log kp: -5.29

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 2
Synthetic Accessibility: 2.63

32999825

CCOC(=O)c1ccc(cc1)n1cnc(c1)N

Physiochemical Properties

Formula: C12H13N3O2
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 64.05
TPSA: 70.14

Lipophilicity

ILOGP: 2.07
XLOGP3: 1.54
WLOGP: 1.64

MLOGP:1.31
Silicos ITLogP: 0.97
Consensus LogP:1.51

Water solubility

ESOL
LogS: -2.46
Solubility(mg/ml): 0.804000
Solubility(mol/l): 0.003480
Class: Soluble

Ali
LogS: -2.62
Solubility(mg/ml): 0.552000
Solubility(mol/l): 0.002390
Class: Soluble

SilicosIT
LogS: -3.06
Solubility(mg/ml): 0.203000
Solubility(mol/l): 0.000877
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.62

Druglikeness

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

Medicinal Chemistry

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

32918370

COc1ccc(cc1)c1nc2n(c1C#N)cccc2

Physiochemical Properties

Formula: C15H11N3O
Mol.Weight: 249.27
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 71.84
TPSA: 50.32

Lipophilicity

ILOGP: 2.62
XLOGP3: 3.45
WLOGP: 2.88

MLOGP:1.26
Silicos ITLogP: 2.46
Consensus LogP:2.53

Water solubility

ESOL
LogS: -4.01
Solubility(mg/ml): 0.024300
Solubility(mol/l): 0.000098
Class: Moderately soluble

Ali
LogS: -4.19
Solubility(mg/ml): 0.016200
Solubility(mol/l): 0.000065
Class: Moderately soluble

SilicosIT
LogS: -4.82
Solubility(mg/ml): 0.003760
Solubility(mol/l): 0.000015
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.37

Druglikeness

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

Medicinal Chemistry

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

19767363

CSc1nnc(c(n1)NCc1ccccc1)N

Physiochemical Properties

Formula: C11H13N5S
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 69.75
TPSA: 102.02

Lipophilicity

ILOGP: 1.97
XLOGP3: 1.50
WLOGP: 1.45

MLOGP:1.07
Silicos ITLogP: 1.30
Consensus LogP:1.46

Water solubility

ESOL
LogS: -2.58
Solubility(mg/ml): 0.655000
Solubility(mol/l): 0.002650
Class: Soluble

Ali
LogS: -3.25
Solubility(mg/ml): 0.139000
Solubility(mol/l): 0.000562
Class: Soluble

SilicosIT
LogS: -4.40
Solubility(mg/ml): 0.009890
Solubility(mol/l): 0.000040
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: -6.74

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: 2.54

39317319

Fc1ccc(cc1)c1noc(n1)c1[nH]nc(c1)C

Physiochemical Properties

Formula: C12H9FN4O
Mol.Weight: 244.22
Heavy atoms: 18
Aromatic heavy atoms:16
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 1
MR: 62.24
TPSA: 67.60

Lipophilicity

ILOGP: 2.23
XLOGP3: 2.29
WLOGP: 2.99

MLOGP:1.74
Silicos ITLogP: 3.30
Consensus LogP:2.51

Water solubility

ESOL
LogS: -3.32
Solubility(mg/ml): 0.116000
Solubility(mol/l): 0.000476
Class: Soluble

Ali
LogS: -3.35
Solubility(mg/ml): 0.110000
Solubility(mol/l): 0.000450
Class: Soluble

SilicosIT
LogS: -5.41
Solubility(mg/ml): 0.000948
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: 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: 2.74

45894773

Fc1cccc(c1)n1ncc(c1)c1ncc[nH]1

Physiochemical Properties

Formula: C12H9FN4
Mol.Weight: 228.23
Heavy atoms: 17
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 61.10
TPSA: 46.50

Lipophilicity

ILOGP: 1.82
XLOGP3: 1.79
WLOGP: 2.82

MLOGP:1.76
Silicos ITLogP: 2.46
Consensus LogP:2.13

Water solubility

ESOL
LogS: -2.95
Solubility(mg/ml): 0.258000
Solubility(mol/l): 0.001130
Class: Soluble

Ali
LogS: -2.39
Solubility(mg/ml): 0.940000
Solubility(mol/l): 0.004120
Class: Soluble

SilicosIT
LogS: -4.57
Solubility(mg/ml): 0.006160
Solubility(mol/l): 0.000027
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: -6.42

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: 2.08

67880977

Oc1cccc(c1)NCc1ccc2c(c1)CCO2

Physiochemical Properties

Formula: C15H15NO2
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 71.60
TPSA: 41.49

Lipophilicity

ILOGP: 2.41
XLOGP3: 3.05
WLOGP: 2.60

MLOGP:2.20
Silicos ITLogP: 3.12
Consensus LogP:2.68

Water solubility

ESOL
LogS: -3.55
Solubility(mg/ml): 0.067600
Solubility(mol/l): 0.000280
Class: Soluble

Ali
LogS: -3.59
Solubility(mg/ml): 0.062400
Solubility(mol/l): 0.000259
Class: Soluble

SilicosIT
LogS: -5.09
Solubility(mg/ml): 0.001940
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.61

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.06

37362911

Cc1cccc(c1)CNc1[nH]c2c([nH+]1)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: 2.13
XLOGP3: 3.66
WLOGP: 2.56

MLOGP:2.86
Silicos ITLogP: 3.59
Consensus LogP:2.96

Water solubility

ESOL
LogS: -4.04
Solubility(mg/ml): 0.021600
Solubility(mol/l): 0.000091
Class: Moderately soluble

Ali
LogS: -4.23
Solubility(mg/ml): 0.014000
Solubility(mol/l): 0.000059
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: -5.16

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: 1.85

37498584

Cc1ccc(c(c1)C)NC(=O)c1ccc(=O)[nH]c1

Physiochemical Properties

Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 71.21
TPSA: 61.96

Lipophilicity

ILOGP: 2.17
XLOGP3: 1.49
WLOGP: 2.05

MLOGP:1.89
Silicos ITLogP: 3.17
Consensus LogP:2.15

Water solubility

ESOL
LogS: -2.58
Solubility(mg/ml): 0.643000
Solubility(mol/l): 0.002650
Class: Soluble

Ali
LogS: -2.40
Solubility(mg/ml): 0.968000
Solubility(mol/l): 0.003990
Class: Soluble

SilicosIT
LogS: -5.23
Solubility(mg/ml): 0.001430
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: -6.72

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: 1.92

7610193

O=C(c1ccccn1)NCC#Cc1ccccc1

Physiochemical Properties

Formula: C15H12N2O
Mol.Weight: 236.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 69.50
TPSA: 41.99

Lipophilicity

ILOGP: 2.75
XLOGP3: 2.35
WLOGP: 1.94

MLOGP:1.91
Silicos ITLogP: 2.82
Consensus LogP:2.35

Water solubility

ESOL
LogS: -3.08
Solubility(mg/ml): 0.196000
Solubility(mol/l): 0.000830
Class: Soluble

Ali
LogS: -2.87
Solubility(mg/ml): 0.318000
Solubility(mol/l): 0.001340
Class: Soluble

SilicosIT
LogS: -5.04
Solubility(mg/ml): 0.002170
Solubility(mol/l): 0.000009
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: -6.07

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

12881329

O=C(n1cncn1)Nc1cccc2c1cccc2

Physiochemical Properties

Formula: C13H10N4O
Mol.Weight: 238.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 68.21
TPSA: 59.81

Lipophilicity

ILOGP: 1.53
XLOGP3: 2.52
WLOGP: 2.32

MLOGP:2.34
Silicos ITLogP: 1.04
Consensus LogP:1.95

Water solubility

ESOL
LogS: -3.32
Solubility(mg/ml): 0.113000
Solubility(mol/l): 0.000475
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.090100
Solubility(mol/l): 0.000378
Class: Soluble

SilicosIT
LogS: -4.24
Solubility(mg/ml): 0.013800
Solubility(mol/l): 0.000058
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.96

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: 2.05

16545033

Nc1ccc2n(c1)cc(n2)c1ccc2c(c1)CCC2

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: 1
MR: 77.66
TPSA: 43.32

Lipophilicity

ILOGP: 2.54
XLOGP3: 3.58
WLOGP: 3.08

MLOGP:2.43
Silicos ITLogP: 2.85
Consensus LogP:2.90

Water solubility

ESOL
LogS: -4.16
Solubility(mg/ml): 0.017300
Solubility(mol/l): 0.000069
Class: Moderately soluble

Ali
LogS: -4.18
Solubility(mg/ml): 0.016600
Solubility(mol/l): 0.000067
Class: Moderately soluble

SilicosIT
LogS: -5.08
Solubility(mg/ml): 0.002080
Solubility(mol/l): 0.000008
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: -5.28

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 2.55

77428062

[O-]C(=O)Cc1ccc(cc1)Nc1[nH]ncc(=O)n1

Physiochemical Properties

Formula: C11H9N4O3
Mol.Weight: 245.21
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 61.80
TPSA: 110.80

Lipophilicity

ILOGP: 0.45
XLOGP3: 0.19
WLOGP: -0.80

MLOGP:0.66
Silicos ITLogP: 1.00
Consensus LogP:0.30

Water solubility

ESOL
LogS: -1.71
Solubility(mg/ml): 4.790000
Solubility(mol/l): 0.019500
Class: Very soluble

Ali
LogS: -2.08
Solubility(mg/ml): 2.060000
Solubility(mol/l): 0.008410
Class: Soluble

SilicosIT
LogS: -3.54
Solubility(mg/ml): 0.070600
Solubility(mol/l): 0.000288
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38

20166243

Nc1cccc(c1)C#Cc1cnc2c(c1)cccc2

Physiochemical Properties

Formula: C17H12N2
Mol.Weight: 244.29
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 0
H-bond acceptors: 1
H-bond donors: 1
MR: 78.57
TPSA: 38.91

Lipophilicity

ILOGP: 2.71
XLOGP3: 3.53
WLOGP: 3.30

MLOGP:3.04
Silicos ITLogP: 3.68
Consensus LogP:3.25

Water solubility

ESOL
LogS: -4.20
Solubility(mg/ml): 0.015400
Solubility(mol/l): 0.000063
Class: Moderately soluble

Ali
LogS: -4.03
Solubility(mg/ml): 0.022700
Solubility(mol/l): 0.000093
Class: Moderately soluble

SilicosIT
LogS: -5.95
Solubility(mg/ml): 0.000276
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.28

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 2
Leadlikeness: 2
Synthetic Accessibility: 2.27

37762149

NC(=O)c1cncc(n1)SCc1ccccc1

Physiochemical Properties

Formula: C12H11N3OS
Mol.Weight: 245.30
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 66.33
TPSA: 94.17

Lipophilicity

ILOGP: 1.92
XLOGP3: 1.33
WLOGP: 1.72

MLOGP:0.62
Silicos ITLogP: 2.02
Consensus LogP:1.52

Water solubility

ESOL
LogS: -2.46
Solubility(mg/ml): 0.856000
Solubility(mol/l): 0.003490
Class: Soluble

Ali
LogS: -2.91
Solubility(mg/ml): 0.303000
Solubility(mol/l): 0.001230
Class: Soluble

SilicosIT
LogS: -4.28
Solubility(mg/ml): 0.012800
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: -6.85

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51

44548325

c1ccc(cc1)C[NH2+]Cc1cccc2c1ccnc2

Physiochemical Properties

Formula: C17H17N2
Mol.Weight: 249.33
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.12
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 80.06
TPSA: 29.50

Lipophilicity

ILOGP: 2.38
XLOGP3: 2.96
WLOGP: 2.19

MLOGP:-1.11
Silicos ITLogP: 3.95
Consensus LogP:2.07

Water solubility

ESOL
LogS: -3.61
Solubility(mg/ml): 0.061200
Solubility(mol/l): 0.000246
Class: Soluble

Ali
LogS: -3.24
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000572
Class: Soluble

SilicosIT
LogS: -7.08
Solubility(mg/ml): 0.000021
Solubility(mol/l): 0.000000
Class: Poorly 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: 1.44

61124797

Cc1cccc(c1)c1[nH]nc(c1)c1cccc(c1)N

Physiochemical Properties

Formula: C16H15N3
Mol.Weight: 249.31
Heavy atoms: 19
Aromatic heavy atoms:17
Fraction Csp3: 0.06
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 78.83
TPSA: 54.70

Lipophilicity

ILOGP: 2.02
XLOGP3: 3.22
WLOGP: 3.64

MLOGP:2.53
Silicos ITLogP: 3.84
Consensus LogP:3.05

Water solubility

ESOL
LogS: -3.94
Solubility(mg/ml): 0.028300
Solubility(mol/l): 0.000114
Class: Soluble

Ali
LogS: -4.04
Solubility(mg/ml): 0.022700
Solubility(mol/l): 0.000091
Class: Moderately soluble

SilicosIT
LogS: -6.30
Solubility(mg/ml): 0.000124
Solubility(mol/l): 0.000000
Class: Poorly soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.53

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: 2.26

66140488

O=C(Nc1ccccc1)NCc1ccccc1C

Physiochemical Properties

Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 73.40
TPSA: 41.13

Lipophilicity

ILOGP: 2.41
XLOGP3: 2.79
WLOGP: 2.97

MLOGP:3.19
Silicos ITLogP: 2.67
Consensus LogP:2.81

Water solubility

ESOL
LogS: -3.25
Solubility(mg/ml): 0.135000
Solubility(mol/l): 0.000561
Class: Soluble

Ali
LogS: -3.31
Solubility(mg/ml): 0.118000
Solubility(mol/l): 0.000490
Class: Soluble

SilicosIT
LogS: -5.76
Solubility(mg/ml): 0.000413
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: -5.78

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: 1.79

18173761

Nc1[nH]nc(n1)Nc1ccc(cc1)n1cncc1

Physiochemical Properties

Formula: C11H11N7
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 67.45
TPSA: 97.44

Lipophilicity

ILOGP: 0.71
XLOGP3: 1.26
WLOGP: 1.32

MLOGP:0.38
Silicos ITLogP: -0.02
Consensus LogP:0.73

Water solubility

ESOL
LogS: -2.59
Solubility(mg/ml): 0.621000
Solubility(mol/l): 0.002570
Class: Soluble

Ali
LogS: -2.90
Solubility(mg/ml): 0.300000
Solubility(mol/l): 0.001240
Class: Soluble

SilicosIT
LogS: -3.61
Solubility(mg/ml): 0.059400
Solubility(mol/l): 0.000246
Class: Soluble

Phyarmacokinetics

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

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: 2.19

51943889

COc1cc(C)c(cc1Cl)c1ccnc(n1)N

Physiochemical Properties

Formula: C12H12ClN3O
Mol.Weight: 249.70
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 68.34
TPSA: 61.03

Lipophilicity

ILOGP: 2.30
XLOGP3: 2.48
WLOGP: 2.70

MLOGP:1.64
Silicos ITLogP: 2.82
Consensus LogP:2.39

Water solubility

ESOL
LogS: -3.34
Solubility(mg/ml): 0.114000
Solubility(mol/l): 0.000456
Class: Soluble

Ali
LogS: -3.41
Solubility(mg/ml): 0.098000
Solubility(mol/l): 0.000392
Class: Soluble

SilicosIT
LogS: -4.95
Solubility(mg/ml): 0.002820
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.06

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.07

71571521

Fc1ccc(cc1)c1nc2c(n1N)ccc(c2)O

Physiochemical Properties

Formula: C13H10FN3O
Mol.Weight: 243.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 2
MR: 67.29
TPSA: 64.07

Lipophilicity

ILOGP: 1.92
XLOGP3: 2.60
WLOGP: 2.69

MLOGP:2.83
Silicos ITLogP: 1.67
Consensus LogP:2.34

Water solubility

ESOL
LogS: -3.54
Solubility(mg/ml): 0.070700
Solubility(mol/l): 0.000291
Class: Soluble

Ali
LogS: -3.59
Solubility(mg/ml): 0.061800
Solubility(mol/l): 0.000254
Class: Soluble

SilicosIT
LogS: -3.95
Solubility(mg/ml): 0.027000
Solubility(mol/l): 0.000111
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.94

Druglikeness

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

76046484

CCc1sc(c(c1)C(=O)N)NC(=O)C1CC1

Physiochemical Properties

Formula: C11H14N2O2S
Mol.Weight: 238.31
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.45
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 64.00
TPSA: 100.43

Lipophilicity

ILOGP: 1.72
XLOGP3: 1.83
WLOGP: 1.50

MLOGP:0.95
Silicos ITLogP: 2.60
Consensus LogP:1.72

Water solubility

ESOL
LogS: -2.37
Solubility(mg/ml): 1.010000
Solubility(mol/l): 0.004250
Class: Soluble

Ali
LogS: -3.56
Solubility(mg/ml): 0.065800
Solubility(mol/l): 0.000276
Class: Soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.527000
Solubility(mol/l): 0.002210
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: -6.45

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: 2.67

28225866

Cc1ccccc1c1ncc(cn1)c1ncc[nH]1

Physiochemical Properties

Formula: C14H12N4
Mol.Weight: 236.27
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 70.02
TPSA: 54.46

Lipophilicity

ILOGP: 2.02
XLOGP3: 2.03
WLOGP: 2.84

MLOGP:1.44
Silicos ITLogP: 3.48
Consensus LogP:2.36

Water solubility

ESOL
LogS: -3.15
Solubility(mg/ml): 0.167000
Solubility(mol/l): 0.000707
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.373000
Solubility(mol/l): 0.001580
Class: Soluble

SilicosIT
LogS: -5.92
Solubility(mg/ml): 0.000285
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: -6.30

Druglikeness

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

67674008

N#Cc1cccc(c1)NCc1ccc2c(c1)[nH]cc2

Physiochemical Properties

Formula: C16H13N3
Mol.Weight: 247.29
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.06
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 76.81
TPSA: 51.61

Lipophilicity

ILOGP: 2.28
XLOGP3: 3.25
WLOGP: 3.31

MLOGP:1.95
Silicos ITLogP: 3.64
Consensus LogP:2.89

Water solubility

ESOL
LogS: -3.81
Solubility(mg/ml): 0.038600
Solubility(mol/l): 0.000156
Class: Soluble

Ali
LogS: -4.01
Solubility(mg/ml): 0.024300
Solubility(mol/l): 0.000098
Class: Moderately soluble

SilicosIT
LogS: -6.35
Solubility(mg/ml): 0.000111
Solubility(mol/l): 0.000000
Class: Poorly soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.50

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: 1.86

83377335

Clc1ccc(cc1)c1n[nH]c(n1)c1ccco1

Physiochemical Properties

Formula: C12H8ClN3O
Mol.Weight: 245.66
Heavy atoms: 17
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 64.53
TPSA: 54.71

Lipophilicity

ILOGP: 2.25
XLOGP3: 3.04
WLOGP: 3.39

MLOGP:2.30
Silicos ITLogP: 3.59
Consensus LogP:2.91

Water solubility

ESOL
LogS: -3.84
Solubility(mg/ml): 0.035300
Solubility(mol/l): 0.000144
Class: Soluble

Ali
LogS: -3.85
Solubility(mg/ml): 0.034300
Solubility(mol/l): 0.000140
Class: Soluble

SilicosIT
LogS: -5.73
Solubility(mg/ml): 0.000454
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: No
CYP3A4: No
Log kp: -5.64

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: 2.47

40174245

N#Cc1ccc(cc1)Cn1cnc2c1nccc2

Physiochemical Properties

Formula: C14H10N4
Mol.Weight: 234.26
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 67.99
TPSA: 54.50

Lipophilicity

ILOGP: 2.09
XLOGP3: 2.02
WLOGP: 2.35

MLOGP:1.40
Silicos ITLogP: 2.29
Consensus LogP:2.03

Water solubility

ESOL
LogS: -3.05
Solubility(mg/ml): 0.209000
Solubility(mol/l): 0.000892
Class: Soluble

Ali
LogS: -2.79
Solubility(mg/ml): 0.378000
Solubility(mol/l): 0.001610
Class: Soluble

SilicosIT
LogS: -4.73
Solubility(mg/ml): 0.004380
Solubility(mol/l): 0.000019
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: -6.29

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: 1.89

75936445

COc1ccc(cc1)CNc1ncnc(c1N)N

Physiochemical Properties

Formula: C12H15N5O
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 71.13
TPSA: 99.08

Lipophilicity

ILOGP: 1.72
XLOGP3: 0.96
WLOGP: 0.93

MLOGP:0.00
Silicos ITLogP: 0.55
Consensus LogP:0.83

Water solubility

ESOL
LogS: -2.19
Solubility(mg/ml): 1.570000
Solubility(mol/l): 0.006380
Class: Soluble

Ali
LogS: -2.63
Solubility(mg/ml): 0.578000
Solubility(mol/l): 0.002350
Class: Soluble

SilicosIT
LogS: -4.04
Solubility(mg/ml): 0.022300
Solubility(mol/l): 0.000091
Class: Moderately soluble

Phyarmacokinetics

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

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: 1.96

40723795

C[C@@H]1C[C@H]1C(=O)Nc1nnc([nH]1)c1ccccn1

Physiochemical Properties

Formula: C12H13N5O
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 66.23
TPSA: 83.56

Lipophilicity

ILOGP: 0.07
XLOGP3: 0.51
WLOGP: 1.27

MLOGP:0.64
Silicos ITLogP: 1.56
Consensus LogP:0.81

Water solubility

ESOL
LogS: -1.86
Solubility(mg/ml): 3.380000
Solubility(mol/l): 0.013900
Class: Very soluble

Ali
LogS: -1.84
Solubility(mg/ml): 3.560000
Solubility(mol/l): 0.014600
Class: Very soluble

SilicosIT
LogS: -3.77
Solubility(mg/ml): 0.041300
Solubility(mol/l): 0.000170
Class: Soluble

Phyarmacokinetics

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

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: 3.08

47343388

c1ccc(cc1)Nc1ncnc(c1)n1cccn1

Physiochemical Properties

Formula: C13H11N5
Mol.Weight: 237.26
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 68.70
TPSA: 55.63

Lipophilicity

ILOGP: 2.25
XLOGP3: 2.38
WLOGP: 2.41

MLOGP:1.43
Silicos ITLogP: 1.16
Consensus LogP:1.92

Water solubility

ESOL
LogS: -3.31
Solubility(mg/ml): 0.116000
Solubility(mol/l): 0.000488
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.153000
Solubility(mol/l): 0.000647
Class: Soluble

SilicosIT
LogS: -4.76
Solubility(mg/ml): 0.004140
Solubility(mol/l): 0.000018
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: -6.06

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.72

64543369

Nc1[nH]nc(c1)c1cnn(c1)c1ccccc1

Physiochemical Properties

Formula: C12H11N5
Mol.Weight: 225.25
Heavy atoms: 17
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 65.55
TPSA: 72.52

Lipophilicity

ILOGP: 1.32
XLOGP3: 1.50
WLOGP: 1.85

MLOGP:1.33
Silicos ITLogP: 1.32
Consensus LogP:1.46

Water solubility

ESOL
LogS: -2.75
Solubility(mg/ml): 0.404000
Solubility(mol/l): 0.001790
Class: Soluble

Ali
LogS: -2.63
Solubility(mg/ml): 0.527000
Solubility(mol/l): 0.002340
Class: Soluble

SilicosIT
LogS: -3.93
Solubility(mg/ml): 0.026500
Solubility(mol/l): 0.000117
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.61

Druglikeness

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

75879967

Nn1ccc2c1ccc(c2)Oc1ccccc1

Physiochemical Properties

Formula: C14H12N2O
Mol.Weight: 224.26
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 1
MR: 68.60
TPSA: 40.18

Lipophilicity

ILOGP: 2.59
XLOGP3: 3.28
WLOGP: 3.16

MLOGP:2.87
Silicos ITLogP: 1.84
Consensus LogP:2.75

Water solubility

ESOL
LogS: -3.82
Solubility(mg/ml): 0.034100
Solubility(mol/l): 0.000152
Class: Soluble

Ali
LogS: -3.80
Solubility(mg/ml): 0.035700
Solubility(mol/l): 0.000159
Class: Soluble

SilicosIT
LogS: -4.36
Solubility(mg/ml): 0.009700
Solubility(mol/l): 0.000043
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: -5.34

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: 2.08

82361643

CC(=O)c1c(nn2c1cccc2)c1ccccc1

Physiochemical Properties

Formula: C15H12N2O
Mol.Weight: 236.27
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 0
MR: 70.82
TPSA: 34.37

Lipophilicity

ILOGP: 2.54
XLOGP3: 2.41
WLOGP: 3.20

MLOGP:2.51
Silicos ITLogP: 2.83
Consensus LogP:2.70

Water solubility

ESOL
LogS: -3.31
Solubility(mg/ml): 0.116000
Solubility(mol/l): 0.000492
Class: Soluble

Ali
LogS: -2.77
Solubility(mg/ml): 0.398000
Solubility(mol/l): 0.001680
Class: Soluble

SilicosIT
LogS: -4.95
Solubility(mg/ml): 0.002680
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.03

Druglikeness

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

Medicinal Chemistry

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

39320563

N#Cc1nnc2n(c1/C=C/c1ccccc1)ncn2

Physiochemical Properties

Formula: C13H8N6
Mol.Weight: 248.24
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 0
MR: 68.66
TPSA: 79.76

Lipophilicity

ILOGP: 2.24
XLOGP3: 1.45
WLOGP: 1.34

MLOGP:1.46
Silicos ITLogP: 1.34
Consensus LogP:1.56

Water solubility

ESOL
LogS: -2.74
Solubility(mg/ml): 0.447000
Solubility(mol/l): 0.001800
Class: Soluble

Ali
LogS: -2.73
Solubility(mg/ml): 0.461000
Solubility(mol/l): 0.001860
Class: Soluble

SilicosIT
LogS: -3.67
Solubility(mg/ml): 0.053400
Solubility(mol/l): 0.000215
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.78

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: 2.94

72416685

N#Cc1ccc2c(c1)nc([nH]2)Nc1ccccc1

Physiochemical Properties

Formula: C14H10N4
Mol.Weight: 234.26
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 70.35
TPSA: 64.50

Lipophilicity

ILOGP: 1.43
XLOGP3: 3.35
WLOGP: 3.18

MLOGP:1.94
Silicos ITLogP: 2.73
Consensus LogP:2.53

Water solubility

ESOL
LogS: -3.89
Solubility(mg/ml): 0.030300
Solubility(mol/l): 0.000130
Class: Soluble

Ali
LogS: -4.38
Solubility(mg/ml): 0.009720
Solubility(mol/l): 0.000042
Class: Moderately soluble

SilicosIT
LogS: -5.57
Solubility(mg/ml): 0.000626
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.35

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: 2.17

82740545

Clc1ccc(cc1)c1nn2c(n1)[nH]nc2

Physiochemical Properties

Formula: C9H6ClN5
Mol.Weight: 219.63
Heavy atoms: 15
Aromatic heavy atoms:14
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 55.58
TPSA: 58.87

Lipophilicity

ILOGP: 1.82
XLOGP3: 2.17
WLOGP: 1.77

MLOGP:2.15
Silicos ITLogP: 1.63
Consensus LogP:1.91

Water solubility

ESOL
LogS: -3.19
Solubility(mg/ml): 0.141000
Solubility(mol/l): 0.000641
Class: Soluble

Ali
LogS: -3.04
Solubility(mg/ml): 0.201000
Solubility(mol/l): 0.000914
Class: Soluble

SilicosIT
LogS: -3.69
Solubility(mg/ml): 0.044600
Solubility(mol/l): 0.000203
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: -6.10

Druglikeness

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

Medicinal Chemistry

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

6251462

Nc1cn2c(n1)sc(n2)Cc1ccccc1

Physiochemical Properties

Formula: C11H10N4S
Mol.Weight: 230.29
Heavy atoms: 16
Aromatic heavy atoms:14
Fraction Csp3: 0.09
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 64.72
TPSA: 84.45

Lipophilicity

ILOGP: 2.04
XLOGP3: 2.46
WLOGP: 1.97

MLOGP:1.78
Silicos ITLogP: 2.21
Consensus LogP:2.09

Water solubility

ESOL
LogS: -3.33
Solubility(mg/ml): 0.107000
Solubility(mol/l): 0.000464
Class: Soluble

Ali
LogS: -3.88
Solubility(mg/ml): 0.030500
Solubility(mol/l): 0.000133
Class: Soluble

SilicosIT
LogS: -3.55
Solubility(mg/ml): 0.064500
Solubility(mol/l): 0.000280
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.96

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: 2.86

82542223

Cc1nc2ccccc2nc1CNc1ccccc1

Physiochemical Properties

Formula: C16H15N3
Mol.Weight: 249.31
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.12
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 78.30
TPSA: 37.81

Lipophilicity

ILOGP: 2.77
XLOGP3: 3.12
WLOGP: 3.21

MLOGP:2.25
Silicos ITLogP: 3.52
Consensus LogP:2.97

Water solubility

ESOL
LogS: -3.78
Solubility(mg/ml): 0.041700
Solubility(mol/l): 0.000167
Class: Soluble

Ali
LogS: -3.58
Solubility(mg/ml): 0.065100
Solubility(mol/l): 0.000261
Class: Soluble

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.61

Druglikeness

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

16265260

Cc1ccccc1CNc1ccc2c(c1)cn[nH]2

Physiochemical Properties

Formula: C15H15N3
Mol.Weight: 237.30
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 74.85
TPSA: 40.71

Lipophilicity

ILOGP: 1.95
XLOGP3: 3.40
WLOGP: 3.14

MLOGP:2.59
Silicos ITLogP: 3.59
Consensus LogP:2.93

Water solubility

ESOL
LogS: -3.87
Solubility(mg/ml): 0.031900
Solubility(mol/l): 0.000134
Class: Soluble

Ali
LogS: -3.93
Solubility(mg/ml): 0.027600
Solubility(mol/l): 0.000116
Class: Soluble

SilicosIT
LogS: -6.28
Solubility(mg/ml): 0.000125
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: -5.33

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.73

23282962

c1csc(n1)NCc1cccc2c1cccc2

Physiochemical Properties

Formula: C14H12N2S
Mol.Weight: 240.32
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 73.41
TPSA: 53.16

Lipophilicity

ILOGP: 2.57
XLOGP3: 4.01
WLOGP: 3.57

MLOGP:2.54
Silicos ITLogP: 4.23
Consensus LogP:3.38

Water solubility

ESOL
LogS: -4.31
Solubility(mg/ml): 0.011700
Solubility(mol/l): 0.000049
Class: Moderately soluble

Ali
LogS: -4.83
Solubility(mg/ml): 0.003560
Solubility(mol/l): 0.000015
Class: Moderately soluble

SilicosIT
LogS: -5.95
Solubility(mg/ml): 0.000270
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: -4.92

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: 2.17

35521622

C[C@@H](c1cc2c(o1)cccc2)Nc1c[nH]nc1

Physiochemical Properties

Formula: C13H13N3O
Mol.Weight: 227.26
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 66.96
TPSA: 53.85

Lipophilicity

ILOGP: 1.80
XLOGP3: 2.53
WLOGP: 2.81

MLOGP:1.26
Silicos ITLogP: 2.69
Consensus LogP:2.22

Water solubility

ESOL
LogS: -3.25
Solubility(mg/ml): 0.127000
Solubility(mol/l): 0.000557
Class: Soluble

Ali
LogS: -3.31
Solubility(mg/ml): 0.112000
Solubility(mol/l): 0.000493
Class: Soluble

SilicosIT
LogS: -5.14
Solubility(mg/ml): 0.001660
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: Yes
Log kp: -5.89

Druglikeness

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

Medicinal Chemistry

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

35763740

c1ccc2c(c1)CC[C@H]2Nc1cccc2c1cn[nH]2

Physiochemical Properties

Formula: C16H15N3
Mol.Weight: 249.31
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.19
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 77.55
TPSA: 40.71

Lipophilicity

ILOGP: 2.00
XLOGP3: 3.46
WLOGP: 3.15

MLOGP:2.84
Silicos ITLogP: 3.46
Consensus LogP:2.98

Water solubility

ESOL
LogS: -4.02
Solubility(mg/ml): 0.023900
Solubility(mol/l): 0.000096
Class: Moderately soluble

Ali
LogS: -4.00
Solubility(mg/ml): 0.025100
Solubility(mol/l): 0.000101
Class: Soluble

SilicosIT
LogS: -6.08
Solubility(mg/ml): 0.000205
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: -5.36

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: 2.41

37783666

OCc1cccc(c1)n1ccc2c1ccc(c2)C#N

Physiochemical Properties

Formula: C16H12N2O
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.06
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 74.12
TPSA: 48.95

Lipophilicity

ILOGP: 2.42
XLOGP3: 2.49
WLOGP: 2.84

MLOGP:1.95
Silicos ITLogP: 2.90
Consensus LogP:2.52

Water solubility

ESOL
LogS: -3.40
Solubility(mg/ml): 0.098800
Solubility(mol/l): 0.000398
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.171000
Solubility(mol/l): 0.000687
Class: Soluble

SilicosIT
LogS: -4.90
Solubility(mg/ml): 0.003150
Solubility(mol/l): 0.000013
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.05

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91

71792036

COc1cc(C)c(cc1[C@H](C(=O)NC1CC1)O)C

Physiochemical Properties

Formula: C14H19NO3
Mol.Weight: 249.31
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 69.11
TPSA: 58.56

Lipophilicity

ILOGP: 2.53
XLOGP3: 1.84
WLOGP: 1.24

MLOGP:1.13
Silicos ITLogP: 2.55
Consensus LogP:1.86

Water solubility

ESOL
LogS: -2.46
Solubility(mg/ml): 0.861000
Solubility(mol/l): 0.003450
Class: Soluble

Ali
LogS: -2.69
Solubility(mg/ml): 0.509000
Solubility(mol/l): 0.002040
Class: Soluble

SilicosIT
LogS: -3.38
Solubility(mg/ml): 0.104000
Solubility(mol/l): 0.000419
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.51

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: 2.53

77427674

N#Cc1cc(N)cnc1Nc1ccc(cc1)CC

Physiochemical Properties

Formula: C14H14N4
Mol.Weight: 238.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 72.67
TPSA: 74.73

Lipophilicity

ILOGP: 1.99
XLOGP3: 3.11
WLOGP: 2.85

MLOGP:1.42
Silicos ITLogP: 2.28
Consensus LogP:2.33

Water solubility

ESOL
LogS: -3.57
Solubility(mg/ml): 0.063800
Solubility(mol/l): 0.000268
Class: Soluble

Ali
LogS: -4.35
Solubility(mg/ml): 0.010700
Solubility(mol/l): 0.000045
Class: Moderately soluble

SilicosIT
LogS: -5.12
Solubility(mg/ml): 0.001810
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -5.55

Druglikeness

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

Medicinal Chemistry

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

37759001

C#CCNc1ncnc2c1cnn2c1ccccc1

Physiochemical Properties

Formula: C14H11N5
Mol.Weight: 249.27
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 73.74
TPSA: 55.63

Lipophilicity

ILOGP: 2.60
XLOGP3: 2.28
WLOGP: 1.75

MLOGP:2.33
Silicos ITLogP: 1.63
Consensus LogP:2.12

Water solubility

ESOL
LogS: -3.21
Solubility(mg/ml): 0.154000
Solubility(mol/l): 0.000619
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.205000
Solubility(mol/l): 0.000822
Class: Soluble

SilicosIT
LogS: -4.40
Solubility(mg/ml): 0.009860
Solubility(mol/l): 0.000040
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: -6.20

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: 2.38

50522546

OCc1cn(cc1c1ccccc1)c1ccccc1

Physiochemical Properties

Formula: C17H15NO
Mol.Weight: 249.31
Heavy atoms: 19
Aromatic heavy atoms:17
Fraction Csp3: 0.06
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 77.33
TPSA: 25.16

Lipophilicity

ILOGP: 2.73
XLOGP3: 3.06
WLOGP: 3.48

MLOGP:2.84
Silicos ITLogP: 3.47
Consensus LogP:3.12

Water solubility

ESOL
LogS: -3.78
Solubility(mg/ml): 0.041600
Solubility(mol/l): 0.000167
Class: Soluble

Ali
LogS: -3.25
Solubility(mg/ml): 0.139000
Solubility(mol/l): 0.000556
Class: Soluble

SilicosIT
LogS: -5.65
Solubility(mg/ml): 0.000557
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: -5.65

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: 2.27

91695971

Cc1ccc(cc1)n1cnc2c1ncnc2Cl

Physiochemical Properties

Formula: C12H9ClN4
Mol.Weight: 244.68
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 0
MR: 66.64
TPSA: 43.60

Lipophilicity

ILOGP: 2.48
XLOGP3: 3.04
WLOGP: 2.78

MLOGP:1.75
Silicos ITLogP: 2.53
Consensus LogP:2.52

Water solubility

ESOL
LogS: -3.86
Solubility(mg/ml): 0.033800
Solubility(mol/l): 0.000138
Class: Soluble

Ali
LogS: -3.62
Solubility(mg/ml): 0.058500
Solubility(mol/l): 0.000239
Class: Soluble

SilicosIT
LogS: -4.87
Solubility(mg/ml): 0.003320
Solubility(mol/l): 0.000014
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.63

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: 1.75

1730404

c1ccc(cc1)NCNc1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C14H14N4
Mol.Weight: 238.29
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 74.23
TPSA: 52.74

Lipophilicity

ILOGP: 1.62
XLOGP3: 3.35
WLOGP: 2.66

MLOGP:2.42
Silicos ITLogP: 2.30
Consensus LogP:2.47

Water solubility

ESOL
LogS: -3.78
Solubility(mg/ml): 0.039500
Solubility(mol/l): 0.000166
Class: Soluble

Ali
LogS: -4.14
Solubility(mg/ml): 0.017500
Solubility(mol/l): 0.000073
Class: Moderately soluble

SilicosIT
LogS: -5.94
Solubility(mg/ml): 0.000272
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.38

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

5635396

N#Cc1nnc2n(c1C)nc(c2)c1ccccc1

Physiochemical Properties

Formula: C13H9N5
Mol.Weight: 235.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 0
MR: 65.90
TPSA: 66.87

Lipophilicity

ILOGP: 2.56
XLOGP3: 1.43
WLOGP: 1.97

MLOGP:1.53
Silicos ITLogP: 1.84
Consensus LogP:1.87

Water solubility

ESOL
LogS: -2.75
Solubility(mg/ml): 0.418000
Solubility(mol/l): 0.001780
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.855000
Solubility(mol/l): 0.003640
Class: Soluble

SilicosIT
LogS: -4.34
Solubility(mg/ml): 0.010800
Solubility(mol/l): 0.000046
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: -6.72

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: 2.58

32188006

N#Cc1ccc(cc1)OCc1cccc(c1C)N

Physiochemical Properties

Formula: C15H14N2O
Mol.Weight: 238.28
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 71.51
TPSA: 59.04

Lipophilicity

ILOGP: 2.42
XLOGP3: 2.79
WLOGP: 2.88

MLOGP:2.24
Silicos ITLogP: 3.15
Consensus LogP:2.70

Water solubility

ESOL
LogS: -3.37
Solubility(mg/ml): 0.102000
Solubility(mol/l): 0.000426
Class: Soluble

Ali
LogS: -3.69
Solubility(mg/ml): 0.049100
Solubility(mol/l): 0.000206
Class: Soluble

SilicosIT
LogS: -5.18
Solubility(mg/ml): 0.001570
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -5.77

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: 2.04

35649370

CCNc1nc(NC(C)C)nc(n1)n1cncc1

Physiochemical Properties

Formula: C11H17N7
Mol.Weight: 247.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.45
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 69.98
TPSA: 80.55

Lipophilicity

ILOGP: 2.70
XLOGP3: 1.86
WLOGP: 0.93

MLOGP:0.17
Silicos ITLogP: 0.14
Consensus LogP:1.16

Water solubility

ESOL
LogS: -2.67
Solubility(mg/ml): 0.532000
Solubility(mol/l): 0.002150
Class: Soluble

Ali
LogS: -3.17
Solubility(mg/ml): 0.166000
Solubility(mol/l): 0.000672
Class: Soluble

SilicosIT
LogS: -3.53
Solubility(mg/ml): 0.072300
Solubility(mol/l): 0.000292
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.49

Druglikeness

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

Medicinal Chemistry

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

71778132

CCNc1nc(NC(C)C)nc(n1)n1cncc1

Physiochemical Properties

Formula: C11H17N7
Mol.Weight: 247.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.45
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 69.98
TPSA: 80.55

Lipophilicity

ILOGP: 2.70
XLOGP3: 1.86
WLOGP: 0.93

MLOGP:0.17
Silicos ITLogP: 0.14
Consensus LogP:1.16

Water solubility

ESOL
LogS: -2.67
Solubility(mg/ml): 0.532000
Solubility(mol/l): 0.002150
Class: Soluble

Ali
LogS: -3.17
Solubility(mg/ml): 0.166000
Solubility(mol/l): 0.000672
Class: Soluble

SilicosIT
LogS: -3.53
Solubility(mg/ml): 0.072300
Solubility(mol/l): 0.000292
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.49

Druglikeness

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

Medicinal Chemistry

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

95983131

C[C@@H](c1ccccn1)Nc1c(N)cccc1Cl

Physiochemical Properties

Formula: C13H14ClN3
Mol.Weight: 247.72
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 72.25
TPSA: 50.94

Lipophilicity

ILOGP: 1.93
XLOGP3: 2.71
WLOGP: 2.98

MLOGP:1.94
Silicos ITLogP: 2.61
Consensus LogP:2.43

Water solubility

ESOL
LogS: -3.41
Solubility(mg/ml): 0.096900
Solubility(mol/l): 0.000391
Class: Soluble

Ali
LogS: -3.43
Solubility(mg/ml): 0.091400
Solubility(mol/l): 0.000369
Class: Soluble

SilicosIT
LogS: -5.29
Solubility(mg/ml): 0.001260
Solubility(mol/l): 0.000005
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: -5.89

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.54

35694700

Fc1cccc(c1)c1nc(N)c2c(n1)cccc2

Physiochemical Properties

Formula: C14H10FN3
Mol.Weight: 239.25
Heavy atoms: 18
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 69.34
TPSA: 51.80

Lipophilicity

ILOGP: 2.44
XLOGP3: 3.26
WLOGP: 3.45

MLOGP:2.82
Silicos ITLogP: 3.14
Consensus LogP:3.02

Water solubility

ESOL
LogS: -3.97
Solubility(mg/ml): 0.025700
Solubility(mol/l): 0.000107
Class: Soluble

Ali
LogS: -4.02
Solubility(mg/ml): 0.022700
Solubility(mol/l): 0.000095
Class: Moderately soluble

SilicosIT
LogS: -5.77
Solubility(mg/ml): 0.000404
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.44

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01

48330535

COc1ccc(cc1)c1ccc2c(c1)[nH]nc2

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: 1
MR: 68.02
TPSA: 37.91

Lipophilicity

ILOGP: 1.00
XLOGP3: 3.15
WLOGP: 3.24

MLOGP:2.33
Silicos ITLogP: 3.56
Consensus LogP:2.66

Water solubility

ESOL
LogS: -3.74
Solubility(mg/ml): 0.041200
Solubility(mol/l): 0.000184
Class: Soluble

Ali
LogS: -3.62
Solubility(mg/ml): 0.054300
Solubility(mol/l): 0.000242
Class: Soluble

SilicosIT
LogS: -5.56
Solubility(mg/ml): 0.000613
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: No
Log kp: -5.43

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.76

96164439

Cc1cccc(n1)Nc1ncnc(c1N)N

Physiochemical Properties

Formula: C10H12N6
Mol.Weight: 216.24
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.10
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 3
MR: 63.15
TPSA: 102.74

Lipophilicity

ILOGP: 1.53
XLOGP3: 0.71
WLOGP: 1.10

MLOGP:-0.17
Silicos ITLogP: 0.15
Consensus LogP:0.66

Water solubility

ESOL
LogS: -2.05
Solubility(mg/ml): 1.920000
Solubility(mol/l): 0.008890
Class: Soluble

Ali
LogS: -2.45
Solubility(mg/ml): 0.775000
Solubility(mol/l): 0.003590
Class: Soluble

SilicosIT
LogS: -3.53
Solubility(mg/ml): 0.064400
Solubility(mol/l): 0.000298
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: -7.11

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: 2.42

40685321

Oc1n[nH]c2c1cnc(n2)c1ccccc1

Physiochemical Properties

Formula: C11H8N4O
Mol.Weight: 212.21
Heavy atoms: 16
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 2
MR: 59.14
TPSA: 74.69

Lipophilicity

ILOGP: 1.44
XLOGP3: 1.81
WLOGP: 1.73

MLOGP:1.59
Silicos ITLogP: 2.00
Consensus LogP:1.71

Water solubility

ESOL
LogS: -2.92
Solubility(mg/ml): 0.253000
Solubility(mol/l): 0.001190
Class: Soluble

Ali
LogS: -3.00
Solubility(mg/ml): 0.213000
Solubility(mol/l): 0.001000
Class: Soluble

SilicosIT
LogS: -4.12
Solubility(mg/ml): 0.016300
Solubility(mol/l): 0.000077
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: -6.31

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: 2.16

89222677

Oc1ccc(cc1)CC[NH2+]Cc1cccc(c1)C

Physiochemical Properties

Formula: C16H20NO
Mol.Weight: 242.34
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 76.56
TPSA: 36.84

Lipophilicity

ILOGP: 2.85
XLOGP3: 3.26
WLOGP: 1.85

MLOGP:-0.50
Silicos ITLogP: 3.81
Consensus LogP:2.25

Water solubility

ESOL
LogS: -3.56
Solubility(mg/ml): 0.066800
Solubility(mol/l): 0.000276
Class: Soluble

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

SilicosIT
LogS: -6.00
Solubility(mg/ml): 0.000243
Solubility(mol/l): 0.000001
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: -5.46

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: 1.54

40734823

[NH3+]Cc1nnc(s1)Nc1ccc(cc1)C(C)C

Physiochemical Properties

Formula: C12H17N4S
Mol.Weight: 249.36
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 72.96
TPSA: 93.69

Lipophilicity

ILOGP: 2.37
XLOGP3: 2.26
WLOGP: 2.00

MLOGP:-2.13
Silicos ITLogP: 2.93
Consensus LogP:1.48

Water solubility

ESOL
LogS: -3.02
Solubility(mg/ml): 0.236000
Solubility(mol/l): 0.000945
Class: Soluble

Ali
LogS: -3.86
Solubility(mg/ml): 0.034100
Solubility(mol/l): 0.000137
Class: Soluble

SilicosIT
LogS: -4.37
Solubility(mg/ml): 0.010800
Solubility(mol/l): 0.000043
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: -6.22

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.85

82554318

C1NCc2c(C1)n(nc2)c1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C13H13N5
Mol.Weight: 239.28
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.23
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 2
MR: 72.56
TPSA: 58.53

Lipophilicity

ILOGP: 2.03
XLOGP3: 1.23
WLOGP: 0.86

MLOGP:1.77
Silicos ITLogP: 1.92
Consensus LogP:1.56

Water solubility

ESOL
LogS: -2.61
Solubility(mg/ml): 0.590000
Solubility(mol/l): 0.002470
Class: Soluble

Ali
LogS: -2.06
Solubility(mg/ml): 2.100000
Solubility(mol/l): 0.008780
Class: Soluble

SilicosIT
LogS: -4.33
Solubility(mg/ml): 0.011200
Solubility(mol/l): 0.000047
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: -6.89

Druglikeness

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

Medicinal Chemistry

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

82809137

COc1cc(OC)nc(n1)NCc1ccccc1

Physiochemical Properties

Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 68.81
TPSA: 56.27

Lipophilicity

ILOGP: 2.64
XLOGP3: 2.62
WLOGP: 1.76

MLOGP:1.22
Silicos ITLogP: 2.02
Consensus LogP:2.05

Water solubility

ESOL
LogS: -3.17
Solubility(mg/ml): 0.164000
Solubility(mol/l): 0.000669
Class: Soluble

Ali
LogS: -3.45
Solubility(mg/ml): 0.086700
Solubility(mol/l): 0.000353
Class: Soluble

SilicosIT
LogS: -4.89
Solubility(mg/ml): 0.003170
Solubility(mol/l): 0.000013
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: -5.94

Druglikeness

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

Medicinal Chemistry

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

83373663

C[C@@H](c1ccccc1)Nc1ncnc2c1nc[nH]2

Physiochemical Properties

Formula: C13H13N5
Mol.Weight: 239.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 70.28
TPSA: 66.49

Lipophilicity

ILOGP: 1.80
XLOGP3: 2.31
WLOGP: 2.01

MLOGP:1.06
Silicos ITLogP: 2.19
Consensus LogP:1.88

Water solubility

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

Ali
LogS: -3.34
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000452
Class: Soluble

SilicosIT
LogS: -5.18
Solubility(mg/ml): 0.001590
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: 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: 2.47

2719610

n1ccc(cc1)n1nnc2c1cc1ccccc1c2

Physiochemical Properties

Formula: C15H10N4
Mol.Weight: 246.27
Heavy atoms: 19
Aromatic heavy atoms:19
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 0
MR: 74.17
TPSA: 43.60

Lipophilicity

ILOGP: 2.28
XLOGP3: 2.58
WLOGP: 2.97

MLOGP:2.63
Silicos ITLogP: 2.41
Consensus LogP:2.58

Water solubility

ESOL
LogS: -3.67
Solubility(mg/ml): 0.053100
Solubility(mol/l): 0.000216
Class: Soluble

Ali
LogS: -3.14
Solubility(mg/ml): 0.177000
Solubility(mol/l): 0.000718
Class: Soluble

SilicosIT
LogS: -5.54
Solubility(mg/ml): 0.000712
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: 2.23

75287069

Cc1ccc(cc1)c1nn(c(c1)N)c1ccccc1

Physiochemical Properties

Formula: C16H15N3
Mol.Weight: 249.31
Heavy atoms: 19
Aromatic heavy atoms:17
Fraction Csp3: 0.06
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 1
MR: 78.37
TPSA: 43.84

Lipophilicity

ILOGP: 2.67
XLOGP3: 3.57
WLOGP: 3.44

MLOGP:3.20
Silicos ITLogP: 2.80
Consensus LogP:3.14

Water solubility

ESOL
LogS: -4.16
Solubility(mg/ml): 0.017100
Solubility(mol/l): 0.000068
Class: Moderately soluble

Ali
LogS: -4.18
Solubility(mg/ml): 0.016600
Solubility(mol/l): 0.000067
Class: Moderately soluble

SilicosIT
LogS: -5.48
Solubility(mg/ml): 0.000831
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: -5.29

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: 2.41

404109

CCn1ccc(n1)NC(=O)Nc1ccccc1

Physiochemical Properties

Formula: C12H14N4O
Mol.Weight: 230.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 67.02
TPSA: 58.95

Lipophilicity

ILOGP: 1.89
XLOGP3: 1.43
WLOGP: 2.17

MLOGP:1.86
Silicos ITLogP: 0.59
Consensus LogP:1.59

Water solubility

ESOL
LogS: -2.32
Solubility(mg/ml): 1.110000
Solubility(mol/l): 0.004820
Class: Soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.230000
Solubility(mol/l): 0.005330
Class: Soluble

SilicosIT
LogS: -3.78
Solubility(mg/ml): 0.038300
Solubility(mol/l): 0.000166
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

27929645

Cc1ccn2c(c1N)[nH+]c(c2C)c1ccccc1

Physiochemical Properties

Formula: C15H16N3
Mol.Weight: 238.31
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 1
H-bond acceptors: 0
H-bond donors: 2
MR: 75.86
TPSA: 44.57

Lipophilicity

ILOGP: 2.51
XLOGP3: 3.51
WLOGP: 2.63

MLOGP:2.18
Silicos ITLogP: 2.70
Consensus LogP:2.71

Water solubility

ESOL
LogS: -4.08
Solubility(mg/ml): 0.019800
Solubility(mol/l): 0.000083
Class: Moderately soluble

Ali
LogS: -4.13
Solubility(mg/ml): 0.017700
Solubility(mol/l): 0.000074
Class: Moderately soluble

SilicosIT
LogS: -5.03
Solubility(mg/ml): 0.002250
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics

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

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: 2.47

36243639

Oc1cccc(c1)c1onc(n1)c1ccncc1

Physiochemical Properties

Formula: C13H9N3O2
Mol.Weight: 239.23
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 1
MR: 64.99
TPSA: 72.04

Lipophilicity

ILOGP: 2.17
XLOGP3: 2.04
WLOGP: 2.50

MLOGP:1.02
Silicos ITLogP: 2.37
Consensus LogP:2.02

Water solubility

ESOL
LogS: -3.18
Solubility(mg/ml): 0.160000
Solubility(mol/l): 0.000668
Class: Soluble

Ali
LogS: -3.18
Solubility(mg/ml): 0.158000
Solubility(mol/l): 0.000659
Class: Soluble

SilicosIT
LogS: -4.96
Solubility(mg/ml): 0.002620
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.31

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: 2.47

40542122

CCc1cc(Nc2c[nH]nc2C)n2c(n1)ncn2

Physiochemical Properties

Formula: C11H13N7
Mol.Weight: 243.27
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 67.21
TPSA: 83.79

Lipophilicity

ILOGP: 1.08
XLOGP3: 1.50
WLOGP: 1.46

MLOGP:0.83
Silicos ITLogP: 0.91
Consensus LogP:1.16

Water solubility

ESOL
LogS: -2.67
Solubility(mg/ml): 0.519000
Solubility(mol/l): 0.002130
Class: Soluble

Ali
LogS: -2.87
Solubility(mg/ml): 0.330000
Solubility(mol/l): 0.001360
Class: Soluble

SilicosIT
LogS: -3.93
Solubility(mg/ml): 0.028400
Solubility(mol/l): 0.000117
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.72

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: 2.87

49469723

[NH3+]C[C@@H]1Cc2ccccc2CN1c1cccc[nH+]1

Physiochemical Properties

Formula: C15H19N3
Mol.Weight: 241.33
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.27
Rotatable bonds: 2
H-bond acceptors: 0
H-bond donors: 2
MR: 78.38
TPSA: 45.02

Lipophilicity

ILOGP: 1.83
XLOGP3: 1.96
WLOGP: 0.14

MLOGP:-1.61
Silicos ITLogP: 2.06
Consensus LogP:0.87

Water solubility

ESOL
LogS: -2.93
Solubility(mg/ml): 0.282000
Solubility(mol/l): 0.001170
Class: Soluble

Ali
LogS: -2.53
Solubility(mg/ml): 0.711000
Solubility(mol/l): 0.002950
Class: Soluble

SilicosIT
LogS: -4.53
Solubility(mg/ml): 0.007120
Solubility(mol/l): 0.000030
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.38

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: 2.74

53664258

CCNc1nc(c(s1)c1ccc(cc1)OC)C

Physiochemical Properties

Formula: C13H16N2OS
Mol.Weight: 248.34
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 73.12
TPSA: 62.39

Lipophilicity

ILOGP: 2.95
XLOGP3: 3.67
WLOGP: 3.37

MLOGP:1.86
Silicos ITLogP: 4.16
Consensus LogP:3.20

Water solubility

ESOL
LogS: -3.91
Solubility(mg/ml): 0.030800
Solubility(mol/l): 0.000124
Class: Soluble

Ali
LogS: -4.67
Solubility(mg/ml): 0.005310
Solubility(mol/l): 0.000021
Class: Moderately soluble

SilicosIT
LogS: -5.17
Solubility(mg/ml): 0.001660
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log kp: -5.21

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: 2.80

71169034

C=CCCC(=O)Nc1ccc(nc1)n1cncc1

Physiochemical Properties

Formula: C13H14N4O
Mol.Weight: 242.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 69.62
TPSA: 59.81

Lipophilicity

ILOGP: 2.07
XLOGP3: 1.15
WLOGP: 1.98

MLOGP:0.83
Silicos ITLogP: 1.55
Consensus LogP:1.52

Water solubility

ESOL
LogS: -2.12
Solubility(mg/ml): 1.830000
Solubility(mol/l): 0.007540
Class: Soluble

Ali
LogS: -2.00
Solubility(mg/ml): 2.420000
Solubility(mol/l): 0.009990
Class: Soluble

SilicosIT
LogS: -3.82
Solubility(mg/ml): 0.036900
Solubility(mol/l): 0.000152
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.96

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

90682358

C=CCOC(=O)c1ccc(nc1)n1cnc(n1)C

Physiochemical Properties

Formula: C12H12N4O2
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 64.54
TPSA: 69.90

Lipophilicity

ILOGP: 2.61
XLOGP3: 1.82
WLOGP: 1.31

MLOGP:0.97
Silicos ITLogP: 1.47
Consensus LogP:1.64

Water solubility

ESOL
LogS: -2.62
Solubility(mg/ml): 0.582000
Solubility(mol/l): 0.002380
Class: Soluble

Ali
LogS: -2.91
Solubility(mg/ml): 0.302000
Solubility(mol/l): 0.001240
Class: Soluble

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.187000
Solubility(mol/l): 0.000766
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.50

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: 2.51

6925410

N#CCc1c(nc2n1cc(N)cc2)c1ccccn1

Physiochemical Properties

Formula: C14H11N5
Mol.Weight: 249.27
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 72.35
TPSA: 80.00

Lipophilicity

ILOGP: 1.73
XLOGP3: 1.40
WLOGP: 2.05

MLOGP:0.17
Silicos ITLogP: 1.52
Consensus LogP:1.37

Water solubility

ESOL
LogS: -2.72
Solubility(mg/ml): 0.475000
Solubility(mol/l): 0.001910
Class: Soluble

Ali
LogS: -2.68
Solubility(mg/ml): 0.516000
Solubility(mol/l): 0.002070
Class: Soluble

SilicosIT
LogS: -4.37
Solubility(mg/ml): 0.010700
Solubility(mol/l): 0.000043
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: -6.83

Druglikeness

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

Medicinal Chemistry

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

36221876

O=C(Nc1ccccc1)NCc1cccc(c1)C

Physiochemical Properties

Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 73.40
TPSA: 41.13

Lipophilicity

ILOGP: 2.76
XLOGP3: 2.79
WLOGP: 2.97

MLOGP:3.19
Silicos ITLogP: 2.67
Consensus LogP:2.88

Water solubility

ESOL
LogS: -3.25
Solubility(mg/ml): 0.135000
Solubility(mol/l): 0.000561
Class: Soluble

Ali
LogS: -3.31
Solubility(mg/ml): 0.118000
Solubility(mol/l): 0.000490
Class: Soluble

SilicosIT
LogS: -5.76
Solubility(mg/ml): 0.000413
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log kp: -5.78

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: 1.76

6207084

O=C1Nc2cccc(c2O[C@H]1c1ccccc1)N

Physiochemical Properties

Formula: C14H12N2O2
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 72.15
TPSA: 64.35

Lipophilicity

ILOGP: 1.78
XLOGP3: 1.89
WLOGP: 1.45

MLOGP:1.42
Silicos ITLogP: 1.87
Consensus LogP:1.68

Water solubility

ESOL
LogS: -2.95
Solubility(mg/ml): 0.271000
Solubility(mol/l): 0.001130
Class: Soluble

Ali
LogS: -2.86
Solubility(mg/ml): 0.329000
Solubility(mol/l): 0.001370
Class: Soluble

SilicosIT
LogS: -4.56
Solubility(mg/ml): 0.006570
Solubility(mol/l): 0.000027
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: -6.42

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: 2.81

62533041

c1ccc(cc1)Nc1ccc(cn1)n1cnnc1

Physiochemical Properties

Formula: C13H11N5
Mol.Weight: 237.26
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 68.70
TPSA: 55.63

Lipophilicity

ILOGP: 1.53
XLOGP3: 1.89
WLOGP: 2.41

MLOGP:1.43
Silicos ITLogP: 1.16
Consensus LogP:1.68

Water solubility

ESOL
LogS: -3.00
Solubility(mg/ml): 0.236000
Solubility(mol/l): 0.000994
Class: Soluble

Ali
LogS: -2.68
Solubility(mg/ml): 0.495000
Solubility(mol/l): 0.002090
Class: Soluble

SilicosIT
LogS: -4.76
Solubility(mg/ml): 0.004140
Solubility(mol/l): 0.000018
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: -6.41

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: 2.34

65375061

c1ccc2c(c1)n(cn2)c1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C14H10N4
Mol.Weight: 234.26
Heavy atoms: 18
Aromatic heavy atoms:18
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 70.72
TPSA: 46.50

Lipophilicity

ILOGP: 1.73
XLOGP3: 3.00
WLOGP: 2.90

MLOGP:2.81
Silicos ITLogP: 2.51
Consensus LogP:2.59

Water solubility

ESOL
LogS: -3.86
Solubility(mg/ml): 0.032600
Solubility(mol/l): 0.000139
Class: Soluble

Ali
LogS: -3.64
Solubility(mg/ml): 0.053600
Solubility(mol/l): 0.000229
Class: Soluble

SilicosIT
LogS: -5.12
Solubility(mg/ml): 0.001760
Solubility(mol/l): 0.000008
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: -5.60

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17

5635544

CCCC(=O)n1nc(nc1N)c1ccccc1C

Physiochemical Properties

Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 70.93
TPSA: 73.80

Lipophilicity

ILOGP: 2.48
XLOGP3: 2.94
WLOGP: 2.28

MLOGP:2.13
Silicos ITLogP: 1.76
Consensus LogP:2.32

Water solubility

ESOL
LogS: -3.40
Solubility(mg/ml): 0.098400
Solubility(mol/l): 0.000403
Class: Soluble

Ali
LogS: -4.15
Solubility(mg/ml): 0.017200
Solubility(mol/l): 0.000071
Class: Moderately soluble

SilicosIT
LogS: -3.73
Solubility(mg/ml): 0.045000
Solubility(mol/l): 0.000184
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.70

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.47

21804636

Cc1cc2cn[nH]c2cc1c1n[nH]c2c1cccc2

Physiochemical Properties

Formula: C15H12N4
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:18
Fraction Csp3: 0.07
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 76.15
TPSA: 57.36

Lipophilicity

ILOGP: 1.37
XLOGP3: 3.21
WLOGP: 3.41

MLOGP:2.40
Silicos ITLogP: 4.03
Consensus LogP:2.88

Water solubility

ESOL
LogS: -4.04
Solubility(mg/ml): 0.022800
Solubility(mol/l): 0.000092
Class: Moderately soluble

Ali
LogS: -4.09
Solubility(mg/ml): 0.020300
Solubility(mol/l): 0.000082
Class: Moderately soluble

SilicosIT
LogS: -6.33
Solubility(mg/ml): 0.000115
Solubility(mol/l): 0.000000
Class: Poorly soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.54

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: 2.33

41144638

Clc1cc2ncc3c(c2cc1C)[nH]nc3O

Physiochemical Properties

Formula: C11H8ClN3O
Mol.Weight: 233.65
Heavy atoms: 16
Aromatic heavy atoms:13
Fraction Csp3: 0.09
Rotatable bonds: 0
H-bond acceptors: 3
H-bond donors: 2
MR: 63.39
TPSA: 61.80

Lipophilicity

ILOGP: 1.48
XLOGP3: 2.79
WLOGP: 2.78

MLOGP:2.19
Silicos ITLogP: 3.08
Consensus LogP:2.46

Water solubility

ESOL
LogS: -3.65
Solubility(mg/ml): 0.052600
Solubility(mol/l): 0.000225
Class: Soluble

Ali
LogS: -3.74
Solubility(mg/ml): 0.042100
Solubility(mol/l): 0.000180
Class: Soluble

SilicosIT
LogS: -4.65
Solubility(mg/ml): 0.005230
Solubility(mol/l): 0.000022
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.74

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: 1.78

72237427

Nc1cccc(c1)C(=O)Nc1ccc(c(c1)C)F

Physiochemical Properties

Formula: C14H13FN2O
Mol.Weight: 244.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 69.98
TPSA: 55.12

Lipophilicity

ILOGP: 2.05
XLOGP3: 3.14
WLOGP: 3.21

MLOGP:3.06
Silicos ITLogP: 2.77
Consensus LogP:2.85

Water solubility

ESOL
LogS: -3.63
Solubility(mg/ml): 0.057500
Solubility(mol/l): 0.000236
Class: Soluble

Ali
LogS: -3.97
Solubility(mg/ml): 0.026300
Solubility(mol/l): 0.000108
Class: Soluble

SilicosIT
LogS: -5.23
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: Yes
CYP3A4: No
Log kp: -5.56

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: 1.62

61098165

Nn1c(Nc2ccccc2)nc2c(c1=O)cn[nH]2

Physiochemical Properties

Formula: C11H10N6O
Mol.Weight: 242.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 3
MR: 67.83
TPSA: 101.62

Lipophilicity

ILOGP: 1.06
XLOGP3: 0.14
WLOGP: 0.58

MLOGP:1.39
Silicos ITLogP: 0.04
Consensus LogP:0.64

Water solubility

ESOL
LogS: -1.91
Solubility(mg/ml): 2.950000
Solubility(mol/l): 0.012200
Class: Very soluble

Ali
LogS: -1.83
Solubility(mg/ml): 3.580000
Solubility(mol/l): 0.014800
Class: Very soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.083000
Solubility(mol/l): 0.000343
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.68

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51

33892868

Cc1nc(nc(c1C)N)c1ccc2c(c1)CCO2

Physiochemical Properties

Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.29
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 71.15
TPSA: 61.03

Lipophilicity

ILOGP: 2.60
XLOGP3: 2.29
WLOGP: 2.29

MLOGP:1.91
Silicos ITLogP: 3.19
Consensus LogP:2.45

Water solubility

ESOL
LogS: -3.21
Solubility(mg/ml): 0.150000
Solubility(mol/l): 0.000622
Class: Soluble

Ali
LogS: -3.21
Solubility(mg/ml): 0.149000
Solubility(mol/l): 0.000618
Class: Soluble

SilicosIT
LogS: -4.88
Solubility(mg/ml): 0.003160
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: Yes
Log kp: -6.15

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: 2.42

50867504

Cc1ncnc(c1)n1ncc2c1ncnc2N

Physiochemical Properties

Formula: C10H9N7
Mol.Weight: 227.23
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.10
Rotatable bonds: 1
H-bond acceptors: 5
H-bond donors: 1
MR: 61.62
TPSA: 95.40

Lipophilicity

ILOGP: 1.47
XLOGP3: 0.51
WLOGP: 0.50

MLOGP:-0.32
Silicos ITLogP: 0.13
Consensus LogP:0.46

Water solubility

ESOL
LogS: -2.16
Solubility(mg/ml): 1.580000
Solubility(mol/l): 0.006970
Class: Soluble

Ali
LogS: -2.08
Solubility(mg/ml): 1.870000
Solubility(mol/l): 0.008240
Class: Soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.161000
Solubility(mol/l): 0.000710
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -7.32

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: 2.47

62367359

C#CCNC(=O)c1oc2c(c1C)cccc2Cl

Physiochemical Properties

Formula: C13H10ClNO2
Mol.Weight: 247.68
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 66.96
TPSA: 42.24

Lipophilicity

ILOGP: 2.54
XLOGP3: 3.04
WLOGP: 2.84

MLOGP:2.27
Silicos ITLogP: 3.58
Consensus LogP:2.85

Water solubility

ESOL
LogS: -3.48
Solubility(mg/ml): 0.081200
Solubility(mol/l): 0.000328
Class: Soluble

Ali
LogS: -3.59
Solubility(mg/ml): 0.063200
Solubility(mol/l): 0.000255
Class: Soluble

SilicosIT
LogS: -4.78
Solubility(mg/ml): 0.004070
Solubility(mol/l): 0.000016
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: -5.65

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: 2.64

78810594

Oc1cccc(c1)C(=O)Nc1ccc(c(c1)C)C

Physiochemical Properties

Formula: C15H15NO2
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 72.61
TPSA: 49.33

Lipophilicity

ILOGP: 2.12
XLOGP3: 3.40
WLOGP: 3.07

MLOGP:2.92
Silicos ITLogP: 3.10
Consensus LogP:2.92

Water solubility

ESOL
LogS: -3.77
Solubility(mg/ml): 0.040700
Solubility(mol/l): 0.000169
Class: Soluble

Ali
LogS: -4.12
Solubility(mg/ml): 0.018500
Solubility(mol/l): 0.000077
Class: Moderately soluble

SilicosIT
LogS: -5.12
Solubility(mg/ml): 0.001830
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.36

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: 1.56

19839411

N#Cc1ccc(cc1)CNC1Cc2c(C1)cccc2

Physiochemical Properties

Formula: C17H16N2
Mol.Weight: 248.32
Heavy atoms: 19
Aromatic heavy atoms:12
Fraction Csp3: 0.24
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 75.88
TPSA: 35.82

Lipophilicity

ILOGP: 2.86
XLOGP3: 3.07
WLOGP: 2.66

MLOGP:2.69
Silicos ITLogP: 3.82
Consensus LogP:3.02

Water solubility

ESOL
LogS: -3.58
Solubility(mg/ml): 0.064900
Solubility(mol/l): 0.000261
Class: Soluble

Ali
LogS: -3.49
Solubility(mg/ml): 0.080500
Solubility(mol/l): 0.000324
Class: Soluble

SilicosIT
LogS: -6.06
Solubility(mg/ml): 0.000215
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.64

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: 2.37

37748396

Fc1ccc(cc1)C[NH2+]CCc1cccc(c1)N

Physiochemical Properties

Formula: C15H18FN2
Mol.Weight: 245.32
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 73.93
TPSA: 42.63

Lipophilicity

ILOGP: 2.51
XLOGP3: 2.67
WLOGP: 1.99

MLOGP:-0.35
Silicos ITLogP: 3.48
Consensus LogP:2.06

Water solubility

ESOL
LogS: -3.21
Solubility(mg/ml): 0.153000
Solubility(mol/l): 0.000622
Class: Soluble

Ali
LogS: -3.22
Solubility(mg/ml): 0.149000
Solubility(mol/l): 0.000607
Class: Soluble

SilicosIT
LogS: -6.11
Solubility(mg/ml): 0.000192
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.90

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: 1.59

71428927

C[C@@H]1C[C@@H](C)CN(C1)c1ncnc2c1nc[nH]2

Physiochemical Properties

Formula: C12H17N5
Mol.Weight: 231.30
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.58
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 70.75
TPSA: 57.70

Lipophilicity

ILOGP: 1.88
XLOGP3: 2.28
WLOGP: 1.45

MLOGP:1.03
Silicos ITLogP: 1.61
Consensus LogP:1.65

Water solubility

ESOL
LogS: -3.04
Solubility(mg/ml): 0.213000
Solubility(mol/l): 0.000920
Class: Soluble

Ali
LogS: -3.13
Solubility(mg/ml): 0.172000
Solubility(mol/l): 0.000743
Class: Soluble

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.142000
Solubility(mol/l): 0.000615
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.09

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: 2.95

5687071

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

Physiochemical Properties

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

Lipophilicity

ILOGP: 1.25
XLOGP3: 1.75
WLOGP: 2.10

MLOGP:1.18
Silicos ITLogP: 1.70
Consensus LogP:1.59

Water solubility

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

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

SilicosIT
LogS: -4.74
Solubility(mg/ml): 0.003830
Solubility(mol/l): 0.000018
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.35

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.72

8705471

Cc1ccc(cc1)c1nc2n(c1C)cccc2N

Physiochemical Properties

Formula: C15H15N3
Mol.Weight: 237.30
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 1
MR: 74.96
TPSA: 43.32

Lipophilicity

ILOGP: 2.45
XLOGP3: 3.51
WLOGP: 3.21

MLOGP:2.18
Silicos ITLogP: 2.70
Consensus LogP:2.81

Water solubility

ESOL
LogS: -4.07
Solubility(mg/ml): 0.020000
Solubility(mol/l): 0.000085
Class: Moderately soluble

Ali
LogS: -4.10
Solubility(mg/ml): 0.018700
Solubility(mol/l): 0.000079
Class: Moderately 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: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.26

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 2.44

19733940

Cc1cccc(c1)c1nc2c(n1C)cccc2N

Physiochemical Properties

Formula: C15H15N3
Mol.Weight: 237.30
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 1
MR: 75.80
TPSA: 43.84

Lipophilicity

ILOGP: 2.35
XLOGP3: 2.78
WLOGP: 3.14

MLOGP:2.72
Silicos ITLogP: 2.74
Consensus LogP:2.75

Water solubility

ESOL
LogS: -3.61
Solubility(mg/ml): 0.057800
Solubility(mol/l): 0.000244
Class: Soluble

Ali
LogS: -3.36
Solubility(mg/ml): 0.104000
Solubility(mol/l): 0.000440
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: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.77

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: 2.19

36284306

N#Cc1cc(cn2c1nc(n2)C=C)c1ccccc1

Physiochemical Properties

Formula: C15H10N4
Mol.Weight: 246.27
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 73.23
TPSA: 53.98

Lipophilicity

ILOGP: 2.55
XLOGP3: 2.90
WLOGP: 2.80

MLOGP:1.99
Silicos ITLogP: 2.73
Consensus LogP:2.60

Water solubility

ESOL
LogS: -3.65
Solubility(mg/ml): 0.055600
Solubility(mol/l): 0.000226
Class: Soluble

Ali
LogS: -3.69
Solubility(mg/ml): 0.049800
Solubility(mol/l): 0.000202
Class: Soluble

SilicosIT
LogS: -4.77
Solubility(mg/ml): 0.004200
Solubility(mol/l): 0.000017
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: -5.74

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: 2.60

82743143

Cn1ncc(c1)c1ncnc(c1)n1cccn1

Physiochemical Properties

Formula: C11H10N6
Mol.Weight: 226.24
Heavy atoms: 17
Aromatic heavy atoms:16
Fraction Csp3: 0.09
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 0
MR: 61.64
TPSA: 61.42

Lipophilicity

ILOGP: 2.12
XLOGP3: 0.48
WLOGP: 1.06

MLOGP:-0.03
Silicos ITLogP: 0.42
Consensus LogP:0.81

Water solubility

ESOL
LogS: -2.11
Solubility(mg/ml): 1.760000
Solubility(mol/l): 0.007770
Class: Soluble

Ali
LogS: -1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.045800
Class: Very soluble

SilicosIT
LogS: -3.11
Solubility(mg/ml): 0.177000
Solubility(mol/l): 0.000782
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -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: 2.56

32511629

Fc1ccc2c(c1)/c(=N\c1ccccc1)/cc[nH]2

Physiochemical Properties

Formula: C15H11FN2
Mol.Weight: 238.26
Heavy atoms: 18
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 69.92
TPSA: 28.15

Lipophilicity

ILOGP: 2.43
XLOGP3: 3.50
WLOGP: 3.96

MLOGP:2.94
Silicos ITLogP: 4.73
Consensus LogP:3.51

Water solubility

ESOL
LogS: -4.11
Solubility(mg/ml): 0.018300
Solubility(mol/l): 0.000077
Class: Moderately soluble

Ali
LogS: -3.77
Solubility(mg/ml): 0.040100
Solubility(mol/l): 0.000168
Class: Soluble

SilicosIT
LogS: -6.55
Solubility(mg/ml): 0.000066
Solubility(mol/l): 0.000000
Class: Poorly soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -5.27

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.80

32607067

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

36281946

O=C(Nc1cnn(c1)C)Nc1ccc(c(c1)F)C

Physiochemical Properties

Formula: C12H13FN4O
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 67.13
TPSA: 58.95

Lipophilicity

ILOGP: 2.03
XLOGP3: 1.26
WLOGP: 2.55

MLOGP:1.86
Silicos ITLogP: 1.15
Consensus LogP:1.77

Water solubility

ESOL
LogS: -2.36
Solubility(mg/ml): 1.080000
Solubility(mol/l): 0.004350
Class: Soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.990000
Solubility(mol/l): 0.008000
Class: Soluble

SilicosIT
LogS: -4.04
Solubility(mg/ml): 0.022700
Solubility(mol/l): 0.000091
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: -6.92

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: 2.19

48052320

O=C(c1n[nH]nc1)Nc1cccc2c1cccc2

Physiochemical Properties

Formula: C13H10N4O
Mol.Weight: 238.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 68.10
TPSA: 70.67

Lipophilicity

ILOGP: 0.81
XLOGP3: 2.02
WLOGP: 2.02

MLOGP:1.53
Silicos ITLogP: 2.08
Consensus LogP:1.69

Water solubility

ESOL
LogS: -3.01
Solubility(mg/ml): 0.234000
Solubility(mol/l): 0.000981
Class: Soluble

Ali
LogS: -3.13
Solubility(mg/ml): 0.176000
Solubility(mol/l): 0.000739
Class: Soluble

SilicosIT
LogS: -5.06
Solubility(mg/ml): 0.002060
Solubility(mol/l): 0.000009
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: -6.32

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: 2.02

48890025

CNc1ncnc2c1cnn2c1ccc(cc1)C

Physiochemical Properties

Formula: C13H13N5
Mol.Weight: 239.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.15
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 70.93
TPSA: 55.63

Lipophilicity

ILOGP: 2.39
XLOGP3: 2.53
WLOGP: 1.97

MLOGP:1.74
Silicos ITLogP: 1.58
Consensus LogP:2.04

Water solubility

ESOL
LogS: -3.40
Solubility(mg/ml): 0.094800
Solubility(mol/l): 0.000396
Class: Soluble

Ali
LogS: -3.34
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000452
Class: Soluble

SilicosIT
LogS: -4.69
Solubility(mg/ml): 0.004870
Solubility(mol/l): 0.000020
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.96

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: 2.17

17052436

CCCc1ccc(cc1)c1ccc(c(n1)N)C#N

Physiochemical Properties

Formula: C15H15N3
Mol.Weight: 237.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 73.37
TPSA: 62.70

Lipophilicity

ILOGP: 2.46
XLOGP3: 3.78
WLOGP: 3.16

MLOGP:1.99
Silicos ITLogP: 3.44
Consensus LogP:2.97

Water solubility

ESOL
LogS: -3.99
Solubility(mg/ml): 0.024400
Solubility(mol/l): 0.000103
Class: Soluble

Ali
LogS: -4.79
Solubility(mg/ml): 0.003840
Solubility(mol/l): 0.000016
Class: Moderately soluble

SilicosIT
LogS: -5.47
Solubility(mg/ml): 0.000799
Solubility(mol/l): 0.000003
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: -5.06

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: 2.31

50871209

CCCNc1nc(Cl)nc(n1)n1cncn1

Physiochemical Properties

Formula: C8H10ClN7
Mol.Weight: 239.66
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 58.67
TPSA: 81.41

Lipophilicity

ILOGP: 2.25
XLOGP3: 2.22
WLOGP: 0.74

MLOGP:0.39
Silicos ITLogP: 0.44
Consensus LogP:1.21

Water solubility

ESOL
LogS: -2.97
Solubility(mg/ml): 0.257000
Solubility(mol/l): 0.001070
Class: Soluble

Ali
LogS: -3.56
Solubility(mg/ml): 0.065300
Solubility(mol/l): 0.000273
Class: Soluble

SilicosIT
LogS: -3.31
Solubility(mg/ml): 0.118000
Solubility(mol/l): 0.000491
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: -6.19

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.72

61535923

Cc1ccc(cc1)c1[nH]nc(c1)c1cccc(c1)N

Physiochemical Properties

Formula: C16H15N3
Mol.Weight: 249.31
Heavy atoms: 19
Aromatic heavy atoms:17
Fraction Csp3: 0.06
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 78.83
TPSA: 54.70

Lipophilicity

ILOGP: 1.98
XLOGP3: 3.22
WLOGP: 3.64

MLOGP:2.53
Silicos ITLogP: 3.84
Consensus LogP:3.04

Water solubility

ESOL
LogS: -3.94
Solubility(mg/ml): 0.028300
Solubility(mol/l): 0.000114
Class: Soluble

Ali
LogS: -4.04
Solubility(mg/ml): 0.022700
Solubility(mol/l): 0.000091
Class: Moderately soluble

SilicosIT
LogS: -6.30
Solubility(mg/ml): 0.000124
Solubility(mol/l): 0.000000
Class: Poorly soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.53

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: 2.20

66140220

Nc1ccc2c(c1)[nH]c(n2)c1ccc2c(c1)[nH]nc2

Physiochemical Properties

Formula: C14H11N5
Mol.Weight: 249.27
Heavy atoms: 19
Aromatic heavy atoms:18
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 3
MR: 75.59
TPSA: 83.38

Lipophilicity

ILOGP: 0.71
XLOGP3: 2.10
WLOGP: 2.70

MLOGP:1.71
Silicos ITLogP: 2.80
Consensus LogP:2.00

Water solubility

ESOL
LogS: -3.34
Solubility(mg/ml): 0.113000
Solubility(mol/l): 0.000453
Class: Soluble

Ali
LogS: -3.48
Solubility(mg/ml): 0.082300
Solubility(mol/l): 0.000330
Class: Soluble

SilicosIT
LogS: -5.59
Solubility(mg/ml): 0.000644
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.33

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: 2.04

76188917

Nc1ccc(c(c1)C)C(=O)OCc1ccccc1

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: 1
MR: 71.58
TPSA: 52.32

Lipophilicity

ILOGP: 2.44
XLOGP3: 2.96
WLOGP: 2.79

MLOGP:3.06
Silicos ITLogP: 3.05
Consensus LogP:2.86

Water solubility

ESOL
LogS: -3.43
Solubility(mg/ml): 0.089600
Solubility(mol/l): 0.000371
Class: Soluble

Ali
LogS: -3.72
Solubility(mg/ml): 0.045800
Solubility(mol/l): 0.000190
Class: Soluble

SilicosIT
LogS: -5.04
Solubility(mg/ml): 0.002190
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: -5.67

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: 1.83

44749184

CNC(=O)NCC(=O)N1C[C@H](c2c1cccc2)C

Physiochemical Properties

Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 72.06
TPSA: 61.44

Lipophilicity

ILOGP: 1.97
XLOGP3: 0.82
WLOGP: 0.68

MLOGP:1.17
Silicos ITLogP: 0.66
Consensus LogP:1.06

Water solubility

ESOL
LogS: -1.81
Solubility(mg/ml): 3.860000
Solubility(mol/l): 0.015600
Class: Very soluble

Ali
LogS: -1.69
Solubility(mg/ml): 5.020000
Solubility(mol/l): 0.020300
Class: Very soluble

SilicosIT
LogS: -3.24
Solubility(mg/ml): 0.142000
Solubility(mol/l): 0.000575
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.23

Druglikeness

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

Medicinal Chemistry

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

90024960

Nc1ccccc1Sc1c[nH]c2c1cccc2

Physiochemical Properties

Formula: C14H12N2S
Mol.Weight: 240.32
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 0
H-bond donors: 2
MR: 73.27
TPSA: 67.11

Lipophilicity

ILOGP: 2.01
XLOGP3: 3.06
WLOGP: 3.91

MLOGP:2.94
Silicos ITLogP: 3.45
Consensus LogP:3.07

Water solubility

ESOL
LogS: -3.78
Solubility(mg/ml): 0.040000
Solubility(mol/l): 0.000166
Class: Soluble

Ali
LogS: -4.14
Solubility(mg/ml): 0.017600
Solubility(mol/l): 0.000073
Class: Moderately soluble

SilicosIT
LogS: -5.56
Solubility(mg/ml): 0.000665
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: No
CYP3A4: Yes
Log kp: -5.59

Druglikeness

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

Medicinal Chemistry

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

41288488

COc1ccccc1CCOc1ccccc1N

Physiochemical Properties

Formula: C15H17NO2
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 73.12
TPSA: 44.48

Lipophilicity

ILOGP: 2.63
XLOGP3: 3.14
WLOGP: 2.91

MLOGP:2.59
Silicos ITLogP: 3.04
Consensus LogP:2.86

Water solubility

ESOL
LogS: -3.49
Solubility(mg/ml): 0.078700
Solubility(mol/l): 0.000324
Class: Soluble

Ali
LogS: -3.74
Solubility(mg/ml): 0.043900
Solubility(mol/l): 0.000180
Class: Soluble

SilicosIT
LogS: -5.24
Solubility(mg/ml): 0.001400
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log kp: -5.55

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: 2.06