ADME PROPERTIES of CD80
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ZINC ID           RADAR PROPERTIES
20254485

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94
63887176

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

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

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

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

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

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

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

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

CN(S(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1)C
Physiochemical Properties
Formula: C9H11N3O3S
Mol.Weight: 241.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 63.52
TPSA: 90.77

Lipophilicity
ILOGP: 1.29
XLOGP3: -0.77
WLOGP: -4.21

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

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

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

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

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.32
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10
42358912

Cc1n[nH]cc1CNc1ccc(c2c1non2)N
Physiochemical Properties
Formula: C11H12N6O
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 67.11
TPSA: 105.65

Lipophilicity
ILOGP: 1.25
XLOGP3: 0.67
WLOGP: 1.11

MLOGP:0.42
Silicos ITLogP: 1.19
Consensus LogP:0.93

Water solubility
ESOL
LogS: -2.15
Solubility(mg/ml): 1.710000
Solubility(mol/l): 0.007010
Class: Soluble

Ali
LogS: -2.47
Solubility(mg/ml): 0.837000
Solubility(mol/l): 0.003430
Class: Soluble

SilicosIT
LogS: -4.39
Solubility(mg/ml): 0.010000
Solubility(mol/l): 0.000041
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.31
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
58226850

Fc1ccc(c(c1)C(=O)c1cnn(c1)C(=O)C)O
Physiochemical Properties
Formula: C12H9FN2O3
Mol.Weight: 248.21
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 60.57
TPSA: 72.19

Lipophilicity
ILOGP: 2.03
XLOGP3: 1.75
WLOGP: 2.04

MLOGP:1.10
Silicos ITLogP: 1.64
Consensus LogP:1.71

Water solubility
ESOL
LogS: -2.74
Solubility(mg/ml): 0.456000
Solubility(mol/l): 0.001840
Class: Soluble

Ali
LogS: -2.88
Solubility(mg/ml): 0.325000
Solubility(mol/l): 0.001310
Class: Soluble

SilicosIT
LogS: -2.92
Solubility(mg/ml): 0.297000
Solubility(mol/l): 0.001200
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: -6.57
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18
83330422

NC[C@@H](c1ccc2c(n1)c(O)ccc2)C(=O)[O-]
Physiochemical Properties
Formula: C12H11N2O3
Mol.Weight: 231.23
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 60.88
TPSA: 99.27

Lipophilicity
ILOGP: 1.35
XLOGP3: -1.76
WLOGP: -0.27

MLOGP:0.23
Silicos ITLogP: 0.99
Consensus LogP:0.11

Water solubility
ESOL
LogS: -0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.396000
Class: Very soluble

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

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.579000
Solubility(mol/l): 0.002510
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.96
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: 2.30
76161649

[O-]C(=O)[C@H](Cc1n[nH]cc1c1ccccc1)[NH3+]
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: 2
MR: 62.40
TPSA: 96.45

Lipophilicity
ILOGP: 0.75
XLOGP3: -1.45
WLOGP: -1.02

MLOGP:-3.18
Silicos ITLogP: 1.57
Consensus LogP:-0.67

Water solubility
ESOL
LogS: -0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.266000
Class: Very soluble

Ali
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.847000
Class: Very soluble

SilicosIT
LogS: -3.23
Solubility(mg/ml): 0.137000
Solubility(mol/l): 0.000592
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.74
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.81
30448293

CCc1scc(n1)c1ccc(c(c1)C(=O)N)O
Physiochemical Properties
Formula: C12H12N2O2S
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 67.44
TPSA: 104.45

Lipophilicity
ILOGP: 2.14
XLOGP3: 2.52
WLOGP: 2.18

MLOGP:0.66
Silicos ITLogP: 3.12
Consensus LogP:2.12

Water solubility
ESOL
LogS: -3.25
Solubility(mg/ml): 0.140000
Solubility(mol/l): 0.000565
Class: Soluble

Ali
LogS: -4.36
Solubility(mg/ml): 0.010800
Solubility(mol/l): 0.000044
Class: Moderately soluble

SilicosIT
LogS: -3.62
Solubility(mg/ml): 0.059000
Solubility(mol/l): 0.000238
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: -6.03
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: 2.50
82308385

N#Cc1cn[nH]c1n1cc(cc1C(=O)[O-])C(=O)C
Physiochemical Properties
Formula: C11H7N4O3
Mol.Weight: 243.20
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 57.84
TPSA: 114.60

Lipophilicity
ILOGP: 0.22
XLOGP3: 0.21
WLOGP: -0.36

MLOGP:-0.56
Silicos ITLogP: 0.78
Consensus LogP:0.06

Water solubility
ESOL
LogS: -1.69
Solubility(mg/ml): 4.930000
Solubility(mol/l): 0.020300
Class: Very soluble

Ali
LogS: -2.18
Solubility(mg/ml): 1.620000
Solubility(mol/l): 0.006670
Class: Soluble

SilicosIT
LogS: -1.94
Solubility(mg/ml): 2.790000
Solubility(mol/l): 0.011500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
83301757

[O-]C(=O)[C@H](c1ccc2c(n1)c(O)ccc2)[NH3+]
Physiochemical Properties
Formula: C11H10N2O3
Mol.Weight: 218.21
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.09
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 57.33
TPSA: 100.89

Lipophilicity
ILOGP: 1.35
XLOGP3: -1.66
WLOGP: -1.35

MLOGP:-3.73
Silicos ITLogP: 0.63
Consensus LogP:-0.95

Water solubility
ESOL
LogS: -0.48
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.333000
Class: Very soluble

Ali
LogS: 0.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.130000
Class: Highly soluble

SilicosIT
LogS: -2.20
Solubility(mg/ml): 1.390000
Solubility(mol/l): 0.006370
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.81
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: 2.27
96960976

C[C@@H](N(C(=O)N)C[C@H](C(=O)[O-])C)c1ccccc1
Physiochemical Properties
Formula: C13H17N2O3
Mol.Weight: 249.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 66.27
TPSA: 86.46

Lipophilicity
ILOGP: 1.72
XLOGP3: 1.11
WLOGP: 0.19

MLOGP:1.70
Silicos ITLogP: 0.55
Consensus LogP:1.05

Water solubility
ESOL
LogS: -1.94
Solubility(mg/ml): 2.890000
Solubility(mol/l): 0.011600
Class: Very soluble

Ali
LogS: -2.52
Solubility(mg/ml): 0.755000
Solubility(mol/l): 0.003030
Class: Soluble

SilicosIT
LogS: -1.98
Solubility(mg/ml): 2.620000
Solubility(mol/l): 0.010500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.03
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
76171091

C[NH2+][C@H](C(=O)[O-])Cc1n[nH]cc1c1ccccc1
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 67.30
TPSA: 85.42

Lipophilicity
ILOGP: 1.21
XLOGP3: -0.94
WLOGP: -1.07

MLOGP:-2.90
Silicos ITLogP: 2.00
Consensus LogP:-0.34

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

Ali
LogS: -0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.427000
Class: Very soluble

SilicosIT
LogS: -4.02
Solubility(mg/ml): 0.023200
Solubility(mol/l): 0.000095
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.90
21965109

C[C@@H]1C[C@H]1C(=O)Nc1ccc(c(c1)C(=O)[O-])O
Physiochemical Properties
Formula: C12H12NO4
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 60.10
TPSA: 89.46

Lipophilicity
ILOGP: 1.20
XLOGP3: 2.51
WLOGP: 0.16

MLOGP:1.03
Silicos ITLogP: 0.95
Consensus LogP:1.17

Water solubility
ESOL
LogS: -2.87
Solubility(mg/ml): 0.315000
Solubility(mol/l): 0.001350
Class: Soluble

Ali
LogS: -4.03
Solubility(mg/ml): 0.021600
Solubility(mol/l): 0.000092
Class: Moderately soluble

SilicosIT
LogS: -1.96
Solubility(mg/ml): 2.570000
Solubility(mol/l): 0.011000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.95
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.31
83704079

COc1c(O)ccc2c1[C@@H](NCC2)c1n[nH]cn1
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 3
MR: 68.73
TPSA: 83.06

Lipophilicity
ILOGP: 1.24
XLOGP3: 0.74
WLOGP: 0.05

MLOGP:-0.09
Silicos ITLogP: 1.51
Consensus LogP:0.69

Water solubility
ESOL
LogS: -2.15
Solubility(mg/ml): 1.730000
Solubility(mol/l): 0.007030
Class: Soluble

Ali
LogS: -2.06
Solubility(mg/ml): 2.130000
Solubility(mol/l): 0.008640
Class: Soluble

SilicosIT
LogS: -3.59
Solubility(mg/ml): 0.063300
Solubility(mol/l): 0.000257
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: -7.28
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.85
76160982

[O-]C(=O)[C@@H](Cc1cc(ccc1F)c1ccn[nH]1)[NH3+]
Physiochemical Properties
Formula: C12H12FN3O2
Mol.Weight: 249.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 62.36
TPSA: 96.45

Lipophilicity
ILOGP: 0.83
XLOGP3: -1.35
WLOGP: -0.46

MLOGP:-2.77
Silicos ITLogP: 1.99
Consensus LogP:-0.35

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

Ali
LogS: -0.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.667000
Class: Very soluble

SilicosIT
LogS: -3.50
Solubility(mg/ml): 0.077900
Solubility(mol/l): 0.000313
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.78
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.65
19730140

COc1ccc(cc1Cc1cn[nH]c1N)OC
Physiochemical Properties
Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 65.43
TPSA: 73.16

Lipophilicity
ILOGP: 1.56
XLOGP3: 1.73
WLOGP: 1.61

MLOGP:0.99
Silicos ITLogP: 2.15
Consensus LogP:1.61

Water solubility
ESOL
LogS: -2.59
Solubility(mg/ml): 0.598000
Solubility(mol/l): 0.002560
Class: Soluble

Ali
LogS: -2.88
Solubility(mg/ml): 0.306000
Solubility(mol/l): 0.001310
Class: Soluble

SilicosIT
LogS: -4.06
Solubility(mg/ml): 0.020300
Solubility(mol/l): 0.000087
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: 2.24
58004095

CC[C@@H](n1c(CO)nc2c1cccc2)C(=O)[O-]
Physiochemical Properties
Formula: C12H13N2O3
Mol.Weight: 233.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 61.37
TPSA: 78.18

Lipophilicity
ILOGP: 0.05
XLOGP3: 1.21
WLOGP: 0.08

MLOGP:0.68
Silicos ITLogP: 1.05
Consensus LogP:0.61

Water solubility
ESOL
LogS: -2.18
Solubility(mg/ml): 1.550000
Solubility(mol/l): 0.006670
Class: Soluble

Ali
LogS: -2.45
Solubility(mg/ml): 0.830000
Solubility(mol/l): 0.003560
Class: Soluble

SilicosIT
LogS: -2.14
Solubility(mg/ml): 1.700000
Solubility(mol/l): 0.007290
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.86
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.55
19405419

[O-]C(=O)[C@@H](NC(=O)c1cc(C)ccc1O)C
Physiochemical Properties
Formula: C11H12NO4
Mol.Weight: 222.22
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 55.87
TPSA: 89.46

Lipophilicity
ILOGP: 1.58
XLOGP3: 2.53
WLOGP: -0.43

MLOGP:0.87
Silicos ITLogP: 0.89
Consensus LogP:1.09

Water solubility
ESOL
LogS: -2.83
Solubility(mg/ml): 0.332000
Solubility(mol/l): 0.001500
Class: Soluble

Ali
LogS: -4.06
Solubility(mg/ml): 0.019600
Solubility(mol/l): 0.000088
Class: Moderately soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.86
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91
19837661

COC(=O)CNC(=O)c1cc(C)ccc1O
Physiochemical Properties
Formula: C11H13NO4
Mol.Weight: 223.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 57.33
TPSA: 75.63

Lipophilicity
ILOGP: 1.95
XLOGP3: 2.45
WLOGP: 0.60

MLOGP:0.87
Silicos ITLogP: 1.21
Consensus LogP:1.42

Water solubility
ESOL
LogS: -2.71
Solubility(mg/ml): 0.430000
Solubility(mol/l): 0.001930
Class: Soluble

Ali
LogS: -3.68
Solubility(mg/ml): 0.046400
Solubility(mol/l): 0.000208
Class: Soluble

SilicosIT
LogS: -2.70
Solubility(mg/ml): 0.446000
Solubility(mol/l): 0.002000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.92
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.59
19951272

Nc1ccc(nc1)Nc1ccc(c(c1)C(=O)[O-])O
Physiochemical Properties
Formula: C12H10N3O3
Mol.Weight: 244.23
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 65.23
TPSA: 111.30

Lipophilicity
ILOGP: 1.19
XLOGP3: 1.77
WLOGP: 0.48

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

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.53
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.15
8775341

Cc1ccccc1C(=[NH2+])Nc1[n-]nnn1
Physiochemical Properties
Formula: C9H10N6
Mol.Weight: 202.22
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.11
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 56.17
TPSA: 89.18

Lipophilicity
ILOGP: 0.53
XLOGP3: 1.17
WLOGP: -1.44

MLOGP:1.79
Silicos ITLogP: 1.17
Consensus LogP:0.65

Water solubility
ESOL
LogS: -2.18
Solubility(mg/ml): 1.350000
Solubility(mol/l): 0.006680
Class: Soluble

Ali
LogS: -2.64
Solubility(mg/ml): 0.465000
Solubility(mol/l): 0.002300
Class: Soluble

SilicosIT
LogS: -3.54
Solubility(mg/ml): 0.057700
Solubility(mol/l): 0.000285
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.70
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.04
22408677

Cc1ccc(c(c1)C(=O)OCc1onc(n1)C)O
Physiochemical Properties
Formula: C12H12N2O4
Mol.Weight: 248.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 62.02
TPSA: 85.45

Lipophilicity
ILOGP: 2.19
XLOGP3: 2.48
WLOGP: 1.60

MLOGP:0.64
Silicos ITLogP: 2.09
Consensus LogP:1.80

Water solubility
ESOL
LogS: -3.13
Solubility(mg/ml): 0.184000
Solubility(mol/l): 0.000742
Class: Soluble

Ali
LogS: -3.92
Solubility(mg/ml): 0.029900
Solubility(mol/l): 0.000120
Class: Soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.051500
Solubility(mol/l): 0.000207
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: -6.05
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.53
62811054

N#Cc1cccc(c1)CNC(=O)c1n[nH]cc1N
Physiochemical Properties
Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 65.19
TPSA: 107.59

Lipophilicity
ILOGP: 1.42
XLOGP3: 0.91
WLOGP: 0.65

MLOGP:-0.25
Silicos ITLogP: 1.22
Consensus LogP:0.79

Water solubility
ESOL
LogS: -2.10
Solubility(mg/ml): 1.930000
Solubility(mol/l): 0.007990
Class: Soluble

Ali
LogS: -2.75
Solubility(mg/ml): 0.424000
Solubility(mol/l): 0.001760
Class: Soluble

SilicosIT
LogS: -3.89
Solubility(mg/ml): 0.030900
Solubility(mol/l): 0.000128
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03
96347475

Nc1cnn(c(=O)c1O)c1ccncc1
Physiochemical Properties
Formula: C9H8N4O2
Mol.Weight: 204.19
Heavy atoms: 15
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 2
MR: 54.06
TPSA: 94.03

Lipophilicity
ILOGP: 1.13
XLOGP3: -0.91
WLOGP: -0.08

MLOGP:-0.42
Silicos ITLogP: -0.18
Consensus LogP:-0.09

Water solubility
ESOL
LogS: -1.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.087400
Class: Very soluble

Ali
LogS: -0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.262000
Class: Very soluble

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.290000
Solubility(mol/l): 0.011200
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30
48737312

CCOc1ccc(c(c1)C)NC(=O)c1n[nH]cc1
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 69.07
TPSA: 67.01

Lipophilicity
ILOGP: 1.70
XLOGP3: 2.09
WLOGP: 2.18

MLOGP:1.18
Silicos ITLogP: 2.45
Consensus LogP:1.92

Water solubility
ESOL
LogS: -2.80
Solubility(mg/ml): 0.389000
Solubility(mol/l): 0.001590
Class: Soluble

Ali
LogS: -3.13
Solubility(mg/ml): 0.183000
Solubility(mol/l): 0.000746
Class: Soluble

SilicosIT
LogS: -4.68
Solubility(mg/ml): 0.005140
Solubility(mol/l): 0.000021
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.31
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: 1.91
19837002

O=C(c1cc(Cl)ccc1O)N1CCOCC1
Physiochemical Properties
Formula: C11H12ClNO3
Mol.Weight: 241.67
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 63.87
TPSA: 49.77

Lipophilicity
ILOGP: 1.78
XLOGP3: 2.65
WLOGP: 1.14

MLOGP:1.13
Silicos ITLogP: 1.93
Consensus LogP:1.73

Water solubility
ESOL
LogS: -3.15
Solubility(mg/ml): 0.170000
Solubility(mol/l): 0.000702
Class: Soluble

Ali
LogS: -3.35
Solubility(mg/ml): 0.109000
Solubility(mol/l): 0.000451
Class: Soluble

SilicosIT
LogS: -2.58
Solubility(mg/ml): 0.636000
Solubility(mol/l): 0.002630
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.89
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.72
83704093

COc1c(O)ccc2c1[C@@H](NCC2)c1cc[nH]n1
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 3
MR: 70.93
TPSA: 70.17

Lipophilicity
ILOGP: 1.55
XLOGP3: 0.97
WLOGP: 0.65

MLOGP:0.59
Silicos ITLogP: 2.05
Consensus LogP:1.16

Water solubility
ESOL
LogS: -2.29
Solubility(mg/ml): 1.250000
Solubility(mol/l): 0.005100
Class: Soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.280000
Solubility(mol/l): 0.009300
Class: Soluble

SilicosIT
LogS: -3.96
Solubility(mg/ml): 0.026800
Solubility(mol/l): 0.000109
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: -7.11
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: 2.88
38011723

C[C@H](C(=O)NCc1c[nH]nc1C)NC(=O)N
Physiochemical Properties
Formula: C9H15N5O2
Mol.Weight: 225.25
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.44
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 4
MR: 56.85
TPSA: 112.90

Lipophilicity
ILOGP: 0.75
XLOGP3: -1.10
WLOGP: -0.76

MLOGP:-1.00
Silicos ITLogP: -0.25
Consensus LogP:-0.47

Water solubility
ESOL
LogS: -0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.418000
Class: Very soluble

Ali
LogS: -0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.166000
Class: Very soluble

SilicosIT
LogS: -2.11
Solubility(mg/ml): 1.740000
Solubility(mol/l): 0.007710
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
21962473

O=C(c1cocc1)Nc1ccc(c(c1)C(=O)[O-])O
Physiochemical Properties
Formula: C12H8NO5
Mol.Weight: 246.20
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 59.96
TPSA: 102.60

Lipophilicity
ILOGP: 1.20
XLOGP3: 1.54
WLOGP: 0.41

MLOGP:0.28
Silicos ITLogP: 0.92
Consensus LogP:0.87

Water solubility
ESOL
LogS: -2.52
Solubility(mg/ml): 0.735000
Solubility(mol/l): 0.002990
Class: Soluble

Ali
LogS: -3.30
Solubility(mg/ml): 0.122000
Solubility(mol/l): 0.000497
Class: Soluble

SilicosIT
LogS: -2.93
Solubility(mg/ml): 0.287000
Solubility(mol/l): 0.001170
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.71
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.23
62777689

Cc1ccccc1c1c(N)[nH]nc1c1c[nH]nc1
Physiochemical Properties
Formula: C13H13N5
Mol.Weight: 239.28
Heavy atoms: 18
Aromatic heavy atoms:16
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 70.98
TPSA: 83.38

Lipophilicity
ILOGP: 0.76
XLOGP3: 1.81
WLOGP: 2.37

MLOGP:1.34
Silicos ITLogP: 2.83
Consensus LogP:1.82

Water solubility
ESOL
LogS: -2.99
Solubility(mg/ml): 0.245000
Solubility(mol/l): 0.001020
Class: Soluble

Ali
LogS: -3.18
Solubility(mg/ml): 0.158000
Solubility(mol/l): 0.000660
Class: Soluble

SilicosIT
LogS: -5.14
Solubility(mg/ml): 0.001730
Solubility(mol/l): 0.000007
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: -6.47
Druglikeness
Lipinski: 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
62810868

O[C@@H](c1ccccc1)CNC(=O)c1n[nH]cc1N
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 4
MR: 66.44
TPSA: 104.03

Lipophilicity
ILOGP: -0.04
XLOGP3: 0.54
WLOGP: 0.14

MLOGP:-0.17
Silicos ITLogP: 0.79
Consensus LogP:0.25

Water solubility
ESOL
LogS: -1.83
Solubility(mg/ml): 3.650000
Solubility(mol/l): 0.014800
Class: Very soluble

Ali
LogS: -2.30
Solubility(mg/ml): 1.250000
Solubility(mol/l): 0.005060
Class: Soluble

SilicosIT
LogS: -3.28
Solubility(mg/ml): 0.130000
Solubility(mol/l): 0.000527
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.42
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: 2.43
3844432

c1ccc(cc1)Nc1n[nH]nc1c1ccccn1
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: 2
MR: 69.16
TPSA: 66.49

Lipophilicity
ILOGP: 1.48
XLOGP3: 2.10
WLOGP: 2.61

MLOGP:1.57
Silicos ITLogP: 2.20
Consensus LogP:1.99

Water solubility
ESOL
LogS: -3.13
Solubility(mg/ml): 0.174000
Solubility(mol/l): 0.000733
Class: Soluble

Ali
LogS: -3.13
Solubility(mg/ml): 0.177000
Solubility(mol/l): 0.000747
Class: Soluble

SilicosIT
LogS: -5.58
Solubility(mg/ml): 0.000620
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: No
Log kp: -6.26
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.83
1923347

N#CCSc1nnc(n1Cc1ccccc1)N
Physiochemical Properties
Formula: C11H11N5S
Mol.Weight: 245.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 66.45
TPSA: 105.82

Lipophilicity
ILOGP: 1.54
XLOGP3: 1.31
WLOGP: 1.53

MLOGP:0.76
Silicos ITLogP: 0.98
Consensus LogP:1.22

Water solubility
ESOL
LogS: -2.40
Solubility(mg/ml): 0.974000
Solubility(mol/l): 0.003970
Class: Soluble

Ali
LogS: -3.13
Solubility(mg/ml): 0.181000
Solubility(mol/l): 0.000737
Class: Soluble

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000619
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: -6.87
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.56
37787228

CNC(=O)Cn1ncc(c1)NCc1c[nH]nc1C
Physiochemical Properties
Formula: C11H16N6O
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 67.01
TPSA: 87.63

Lipophilicity
ILOGP: 0.90
XLOGP3: -0.15
WLOGP: -0.07

MLOGP:-0.67
Silicos ITLogP: 0.46
Consensus LogP:0.09

Water solubility
ESOL
LogS: -1.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.050100
Class: Very soluble

Ali
LogS: -1.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.058100
Class: Very soluble

SilicosIT
LogS: -3.41
Solubility(mg/ml): 0.097300
Solubility(mol/l): 0.000392
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.92
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
49671771

CCOCCc1n[nH]c(c1c1ccccc1F)N
Physiochemical Properties
Formula: C13H16FN3O
Mol.Weight: 249.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 68.86
TPSA: 63.93

Lipophilicity
ILOGP: 1.82
XLOGP3: 2.11
WLOGP: 2.81

MLOGP:1.95
Silicos ITLogP: 3.26
Consensus LogP:2.39

Water solubility
ESOL
LogS: -2.84
Solubility(mg/ml): 0.363000
Solubility(mol/l): 0.001460
Class: Soluble

Ali
LogS: -3.08
Solubility(mg/ml): 0.206000
Solubility(mol/l): 0.000826
Class: Soluble

SilicosIT
LogS: -5.02
Solubility(mg/ml): 0.002380
Solubility(mol/l): 0.000010
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: -6.32
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: 2.71
19402092

[O-]C(=O)[C@H]1CCCN1C(=O)c1cc(C)ccc1O
Physiochemical Properties
Formula: C13H14NO4
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 67.38
TPSA: 80.67

Lipophilicity
ILOGP: 1.63
XLOGP3: 2.06
WLOGP: -0.33

MLOGP:1.03
Silicos ITLogP: 1.14
Consensus LogP:1.11

Water solubility
ESOL
LogS: -2.73
Solubility(mg/ml): 0.467000
Solubility(mol/l): 0.001880
Class: Soluble

Ali
LogS: -3.38
Solubility(mg/ml): 0.103000
Solubility(mol/l): 0.000414
Class: Soluble

SilicosIT
LogS: -1.75
Solubility(mg/ml): 4.380000
Solubility(mol/l): 0.017700
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.10
83360770

CCOc1cc(CNc2ncn[nH]2)ccc1O
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: 3
MR: 63.50
TPSA: 83.06

Lipophilicity
ILOGP: 1.38
XLOGP3: 1.78
WLOGP: 1.18

MLOGP:0.71
Silicos ITLogP: 1.41
Consensus LogP:1.29

Water solubility
ESOL
LogS: -2.56
Solubility(mg/ml): 0.641000
Solubility(mol/l): 0.002740
Class: Soluble

Ali
LogS: -3.14
Solubility(mg/ml): 0.169000
Solubility(mol/l): 0.000720
Class: Soluble

SilicosIT
LogS: -3.80
Solubility(mg/ml): 0.037000
Solubility(mol/l): 0.000158
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: -6.47
Druglikeness
Lipinski: 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
20593687

[O-]C(=O)c1cc(OCc2ccccc2)ccc1O
Physiochemical Properties
Formula: C14H11O4
Mol.Weight: 243.23
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 64.46
TPSA: 69.59

Lipophilicity
ILOGP: 2.05
XLOGP3: 3.56
WLOGP: 1.18

MLOGP:2.22
Silicos ITLogP: 2.30
Consensus LogP:2.26

Water solubility
ESOL
LogS: -3.82
Solubility(mg/ml): 0.036800
Solubility(mol/l): 0.000151
Class: Soluble

Ali
LogS: -4.71
Solubility(mg/ml): 0.004780
Solubility(mol/l): 0.000020
Class: Moderately soluble

SilicosIT
LogS: -3.87
Solubility(mg/ml): 0.033200
Solubility(mol/l): 0.000136
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.26
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 1.99
3845666

CCCc1nn(c(=O)n1C(=O)N)c1ccccc1
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 66.96
TPSA: 82.91

Lipophilicity
ILOGP: 1.55
XLOGP3: 1.71
WLOGP: 0.91

MLOGP:2.18
Silicos ITLogP: 0.36
Consensus LogP:1.34

Water solubility
ESOL
LogS: -2.63
Solubility(mg/ml): 0.574000
Solubility(mol/l): 0.002330
Class: Soluble

Ali
LogS: -3.07
Solubility(mg/ml): 0.211000
Solubility(mol/l): 0.000857
Class: Soluble

SilicosIT
LogS: -2.43
Solubility(mg/ml): 0.917000
Solubility(mol/l): 0.003720
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 2.88
19833711

CN(C(=O)c1cc(C)ccc1O)CCC#N
Physiochemical Properties
Formula: C12H14N2O2
Mol.Weight: 218.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 60.69
TPSA: 64.33

Lipophilicity
ILOGP: 1.99
XLOGP3: 2.40
WLOGP: 1.69

MLOGP:1.17
Silicos ITLogP: 1.56
Consensus LogP:1.76

Water solubility
ESOL
LogS: -2.72
Solubility(mg/ml): 0.417000
Solubility(mol/l): 0.001910
Class: Soluble

Ali
LogS: -3.39
Solubility(mg/ml): 0.088400
Solubility(mol/l): 0.000405
Class: Soluble

SilicosIT
LogS: -2.79
Solubility(mg/ml): 0.358000
Solubility(mol/l): 0.001640
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.93
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.57
36901765

Fc1cccc(c1)CCNCc1c[nH]nc1C
Physiochemical Properties
Formula: C13H16FN3
Mol.Weight: 233.28
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 65.38
TPSA: 40.71

Lipophilicity
ILOGP: 2.06
XLOGP3: 2.04
WLOGP: 2.46

MLOGP:2.13
Silicos ITLogP: 3.66
Consensus LogP:2.47

Water solubility
ESOL
LogS: -2.72
Solubility(mg/ml): 0.444000
Solubility(mol/l): 0.001900
Class: Soluble

Ali
LogS: -2.52
Solubility(mg/ml): 0.700000
Solubility(mol/l): 0.003000
Class: Soluble

SilicosIT
LogS: -5.69
Solubility(mg/ml): 0.000474
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.27
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.95
57535488

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

Lipophilicity
ILOGP: 1.27
XLOGP3: -1.77
WLOGP: -0.64

MLOGP:-3.18
Silicos ITLogP: 1.38
Consensus LogP:-0.59

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
36935323

Nc1[nH]nc(c1c1ccccc1C)c1ccoc1
Physiochemical Properties
Formula: C14H13N3O
Mol.Weight: 239.27
Heavy atoms: 18
Aromatic heavy atoms:16
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 71.10
TPSA: 67.84

Lipophilicity
ILOGP: 1.78
XLOGP3: 2.59
WLOGP: 3.24

MLOGP:1.62
Silicos ITLogP: 3.24
Consensus LogP:2.49

Water solubility
ESOL
LogS: -3.48
Solubility(mg/ml): 0.079100
Solubility(mol/l): 0.000330
Class: Soluble

Ali
LogS: -3.66
Solubility(mg/ml): 0.051900
Solubility(mol/l): 0.000217
Class: Soluble

SilicosIT
LogS: -5.52
Solubility(mg/ml): 0.000726
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: -5.92
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: 2.96
62319975

CCn1cc(C(=O)N)c(=O)c2c1cccc2N
Physiochemical Properties
Formula: C12H13N3O2
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 66.78
TPSA: 91.11

Lipophilicity
ILOGP: 1.07
XLOGP3: 1.02
WLOGP: 0.71

MLOGP:0.02
Silicos ITLogP: 0.76
Consensus LogP:0.72

Water solubility
ESOL
LogS: -2.22
Solubility(mg/ml): 1.390000
Solubility(mol/l): 0.006030
Class: Soluble

Ali
LogS: -2.52
Solubility(mg/ml): 0.694000
Solubility(mol/l): 0.003000
Class: Soluble

SilicosIT
LogS: -2.81
Solubility(mg/ml): 0.356000
Solubility(mol/l): 0.001540
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.99
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.96
49461526

NC(=O)COC(=O)c1ccc(nc1)C(=O)N
Physiochemical Properties
Formula: C9H9N3O4
Mol.Weight: 223.19
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.11
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 51.33
TPSA: 125.37

Lipophilicity
ILOGP: 0.92
XLOGP3: -0.25
WLOGP: -1.18

MLOGP:-1.40
Silicos ITLogP: -0.53
Consensus LogP:-0.49

Water solubility
ESOL
LogS: -1.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.096900
Class: Very soluble

Ali
LogS: -1.92
Solubility(mg/ml): 2.660000
Solubility(mol/l): 0.011900
Class: Very soluble

SilicosIT
LogS: -1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.049400
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.84
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.87
82553385

CCOc1ccc(cc1)c1[nH+][nH]c(c1C(=O)[O-])N
Physiochemical Properties
Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 65.64
TPSA: 105.31

Lipophilicity
ILOGP: 1.02
XLOGP3: 1.95
WLOGP: -0.15

MLOGP:0.91
Silicos ITLogP: 1.54
Consensus LogP:1.05

Water solubility
ESOL
LogS: -2.79
Solubility(mg/ml): 0.401000
Solubility(mol/l): 0.001620
Class: Soluble

Ali
LogS: -3.79
Solubility(mg/ml): 0.040400
Solubility(mol/l): 0.000164
Class: Soluble

SilicosIT
LogS: -3.31
Solubility(mg/ml): 0.122000
Solubility(mol/l): 0.000494
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.42
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: 2.25
83619940

COc1c(O)ccc2c1[C@@H](NCC2)c1[nH]ccc1
Physiochemical Properties
Formula: C14H16N2O2
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 3
MR: 73.14
TPSA: 57.28

Lipophilicity
ILOGP: 2.08
XLOGP3: 1.46
WLOGP: 1.26

MLOGP:0.87
Silicos ITLogP: 2.59
Consensus LogP:1.65

Water solubility
ESOL
LogS: -2.59
Solubility(mg/ml): 0.621000
Solubility(mol/l): 0.002540
Class: Soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.310000
Solubility(mol/l): 0.005380
Class: Soluble

SilicosIT
LogS: -4.33
Solubility(mg/ml): 0.011300
Solubility(mol/l): 0.000046
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.86
83704070

COc1c(O)ccc2c1[C@@H](NCC2)c1c[nH]c[nH+]1
Physiochemical Properties
Formula: C13H16N3O2
Mol.Weight: 246.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 4
MR: 71.83
TPSA: 71.42

Lipophilicity
ILOGP: 1.46
XLOGP3: 0.81
WLOGP: 0.07

MLOGP:0.18
Silicos ITLogP: 2.05
Consensus LogP:0.91

Water solubility
ESOL
LogS: -2.20
Solubility(mg/ml): 1.560000
Solubility(mol/l): 0.006350
Class: Soluble

Ali
LogS: -1.89
Solubility(mg/ml): 3.160000
Solubility(mol/l): 0.012800
Class: Very soluble

SilicosIT
LogS: -3.96
Solubility(mg/ml): 0.026900
Solubility(mol/l): 0.000109
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: -7.23
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: 2.92
75414800

N#Cc1ccccc1Cn1c(N)nc2c1cccc2
Physiochemical Properties
Formula: C15H12N4
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 74.60
TPSA: 67.63

Lipophilicity
ILOGP: 2.02
XLOGP3: 2.40
WLOGP: 2.55

MLOGP:1.93
Silicos ITLogP: 2.11
Consensus LogP:2.20

Water solubility
ESOL
LogS: -3.34
Solubility(mg/ml): 0.113000
Solubility(mol/l): 0.000453
Class: Soluble

Ali
LogS: -3.46
Solubility(mg/ml): 0.085700
Solubility(mol/l): 0.000345
Class: Soluble

SilicosIT
LogS: -4.74
Solubility(mg/ml): 0.004520
Solubility(mol/l): 0.000018
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: -6.11
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: 2.12
38011948

Cc1n[nH]cc1CNc1ncnc2c1nc[nH]2
Physiochemical Properties
Formula: C10H11N7
Mol.Weight: 229.24
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 62.59
TPSA: 95.17

Lipophilicity
ILOGP: 0.76
XLOGP3: 0.61
WLOGP: 0.65

MLOGP:-0.54
Silicos ITLogP: 1.54
Consensus LogP:0.60

Water solubility
ESOL
LogS: -2.06
Solubility(mg/ml): 2.010000
Solubility(mol/l): 0.008770
Class: Soluble

Ali
LogS: -2.18
Solubility(mg/ml): 1.500000
Solubility(mol/l): 0.006560
Class: Soluble

SilicosIT
LogS: -4.37
Solubility(mg/ml): 0.009710
Solubility(mol/l): 0.000042
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.27
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: 2.31
48889216

COc1cc(OC)ccc1NC(=O)c1n[nH]nc1
Physiochemical Properties
Formula: C11H12N4O3
Mol.Weight: 248.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 63.58
TPSA: 89.13

Lipophilicity
ILOGP: 1.36
XLOGP3: 0.71
WLOGP: 0.88

MLOGP:0.09
Silicos ITLogP: 1.10
Consensus LogP:0.83

Water solubility
ESOL
LogS: -1.95
Solubility(mg/ml): 2.790000
Solubility(mol/l): 0.011300
Class: Very soluble

Ali
LogS: -2.16
Solubility(mg/ml): 1.720000
Solubility(mol/l): 0.006920
Class: Soluble

SilicosIT
LogS: -3.64
Solubility(mg/ml): 0.056600
Solubility(mol/l): 0.000228
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.31
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: 2.25
36935258

CCOCCc1n[nH]c(c1c1ccccc1C)N
Physiochemical Properties
Formula: C14H19N3O
Mol.Weight: 245.32
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 73.87
TPSA: 63.93

Lipophilicity
ILOGP: 1.68
XLOGP3: 2.37
WLOGP: 2.55

MLOGP:1.82
Silicos ITLogP: 3.34
Consensus LogP:2.35

Water solubility
ESOL
LogS: -2.98
Solubility(mg/ml): 0.259000
Solubility(mol/l): 0.001060
Class: Soluble

Ali
LogS: -3.35
Solubility(mg/ml): 0.109000
Solubility(mol/l): 0.000444
Class: Soluble

SilicosIT
LogS: -5.13
Solubility(mg/ml): 0.001820
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.11
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: 2.86
19837127

C[NH+]1CCN(CC1)C(=O)c1cc(C)ccc1O
Physiochemical Properties
Formula: C13H19N2O2
Mol.Weight: 235.30
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 75.32
TPSA: 44.98

Lipophilicity
ILOGP: 2.45
XLOGP3: 2.53
WLOGP: -1.09

MLOGP:-2.55
Silicos ITLogP: 1.37
Consensus LogP:0.54

Water solubility
ESOL
LogS: -3.02
Solubility(mg/ml): 0.224000
Solubility(mol/l): 0.000951
Class: Soluble

Ali
LogS: -3.12
Solubility(mg/ml): 0.178000
Solubility(mol/l): 0.000757
Class: Soluble

SilicosIT
LogS: -2.33
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004620
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.94
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.73
19437300

C#CC(=O)Nc1ccc(c(c1)C(=O)[O-])O
Physiochemical Properties
Formula: C10H6NO4
Mol.Weight: 204.16
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 50.76
TPSA: 89.46

Lipophilicity
ILOGP: 0.86
XLOGP3: 2.10
WLOGP: -0.78

MLOGP:0.77
Silicos ITLogP: 0.52
Consensus LogP:0.69

Water solubility
ESOL
LogS: -2.53
Solubility(mg/ml): 0.607000
Solubility(mol/l): 0.002970
Class: Soluble

Ali
LogS: -3.61
Solubility(mg/ml): 0.050200
Solubility(mol/l): 0.000246
Class: Soluble

SilicosIT
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.051900
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.05
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 1.63
77018308

[O-]C(=O)[C@@H](N1C[C@@H](C)Oc2c1[nH+]c(cc2)N)C
Physiochemical Properties
Formula: C11H15N3O3
Mol.Weight: 237.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 65.31
TPSA: 92.76

Lipophilicity
ILOGP: 1.54
XLOGP3: 1.13
WLOGP: -1.56

MLOGP:0.43
Silicos ITLogP: -0.08
Consensus LogP:0.29

Water solubility
ESOL
LogS: -2.15
Solubility(mg/ml): 1.670000
Solubility(mol/l): 0.007050
Class: Soluble

Ali
LogS: -2.67
Solubility(mg/ml): 0.505000
Solubility(mol/l): 0.002130
Class: Soluble

SilicosIT
LogS: -1.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.054100
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.94
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.41
38711495

NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCOCC1
Physiochemical Properties
Formula: C12H18N2O3
Mol.Weight: 238.28
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 66.10
TPSA: 72.63

Lipophilicity
ILOGP: 1.41
XLOGP3: -0.65
WLOGP: -0.47

MLOGP:0.00
Silicos ITLogP: 0.22
Consensus LogP:0.10

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

Ali
LogS: -0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.396000
Class: Very soluble

SilicosIT
LogS: -0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.447000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.22
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: 3.30
80443696

Nc1ccc(c(c1)F)Oc1ccnc2c1cn[nH]2
Physiochemical Properties
Formula: C12H9FN4O
Mol.Weight: 244.22
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 64.77
TPSA: 76.82

Lipophilicity
ILOGP: 1.39
XLOGP3: 1.76
WLOGP: 2.90

MLOGP:1.46
Silicos ITLogP: 2.20
Consensus LogP:1.94

Water solubility
ESOL
LogS: -2.95
Solubility(mg/ml): 0.276000
Solubility(mol/l): 0.001130
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.249000
Solubility(mol/l): 0.001020
Class: Soluble

SilicosIT
LogS: -4.72
Solubility(mg/ml): 0.004620
Solubility(mol/l): 0.000019
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.10
89223005

Cc1nc(c2ccccc2)c2c(n1)[nH]nc2O
Physiochemical Properties
Formula: C12H10N4O
Mol.Weight: 226.23
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 2
MR: 64.11
TPSA: 74.69

Lipophilicity
ILOGP: 1.63
XLOGP3: 2.21
WLOGP: 2.03

MLOGP:1.60
Silicos ITLogP: 2.46
Consensus LogP:1.99

Water solubility
ESOL
LogS: -3.22
Solubility(mg/ml): 0.136000
Solubility(mol/l): 0.000600
Class: Soluble

Ali
LogS: -3.41
Solubility(mg/ml): 0.087400
Solubility(mol/l): 0.000386
Class: Soluble

SilicosIT
LogS: -4.50
Solubility(mg/ml): 0.007100
Solubility(mol/l): 0.000031
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.11
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: 2.40
82766056

COc1ccc2c(c1)cc[nH+]c2N(CC(=O)[O-])C
Physiochemical Properties
Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.97
TPSA: 66.74

Lipophilicity
ILOGP: 1.83
XLOGP3: 2.12
WLOGP: -0.15

MLOGP:1.18
Silicos ITLogP: 1.30
Consensus LogP:1.26

Water solubility
ESOL
LogS: -2.85
Solubility(mg/ml): 0.348000
Solubility(mol/l): 0.001410
Class: Soluble

Ali
LogS: -3.15
Solubility(mg/ml): 0.173000
Solubility(mol/l): 0.000704
Class: Soluble

SilicosIT
LogS: -3.34
Solubility(mg/ml): 0.113000
Solubility(mol/l): 0.000460
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: -6.30
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: 1.97
21965224

COCC(=O)Nc1ccc(c(c1)C(=O)[O-])O
Physiochemical Properties
Formula: C10H10NO5
Mol.Weight: 224.19
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 53.69
TPSA: 98.69

Lipophilicity
ILOGP: 0.73
XLOGP3: 1.50
WLOGP: -0.85

MLOGP:0.04
Silicos ITLogP: 0.26
Consensus LogP:0.33

Water solubility
ESOL
LogS: -2.12
Solubility(mg/ml): 1.690000
Solubility(mol/l): 0.007540
Class: Soluble

Ali
LogS: -3.18
Solubility(mg/ml): 0.148000
Solubility(mol/l): 0.000660
Class: Soluble

SilicosIT
LogS: -1.74
Solubility(mg/ml): 4.110000
Solubility(mol/l): 0.018300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.60
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.66
43200523

Nc1[nH][nH+]c2c1cc(cc2)c1ccnc2c1cc[nH]2
Physiochemical Properties
Formula: C14H12N5
Mol.Weight: 250.28
Heavy atoms: 19
Aromatic heavy atoms:18
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 4
MR: 76.48
TPSA: 84.63

Lipophilicity
ILOGP: 0.93
XLOGP3: 2.22
WLOGP: 2.12

MLOGP:2.12
Silicos ITLogP: 2.80
Consensus LogP:2.04

Water solubility
ESOL
LogS: -3.43
Solubility(mg/ml): 0.094000
Solubility(mol/l): 0.000376
Class: Soluble

Ali
LogS: -3.63
Solubility(mg/ml): 0.058400
Solubility(mol/l): 0.000233
Class: Soluble

SilicosIT
LogS: -5.59
Solubility(mg/ml): 0.000646
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: -6.25
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 1.99
49476324

O=C(Nc1c[nH]nc1C)CCc1ccco1
Physiochemical Properties
Formula: C11H13N3O2
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 59.43
TPSA: 70.92

Lipophilicity
ILOGP: 1.37
XLOGP3: 0.78
WLOGP: 1.69

MLOGP:0.13
Silicos ITLogP: 2.18
Consensus LogP:1.23

Water solubility
ESOL
LogS: -1.82
Solubility(mg/ml): 3.290000
Solubility(mol/l): 0.015000
Class: Very soluble

Ali
LogS: -1.85
Solubility(mg/ml): 3.100000
Solubility(mol/l): 0.014100
Class: Very soluble

SilicosIT
LogS: -4.17
Solubility(mg/ml): 0.014800
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: -7.08
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30
62620208

NC(=O)c1ccc2c(n1)c(Cl)c(cc2)Cl
Physiochemical Properties
Formula: C10H6Cl2N2O
Mol.Weight: 241.07
Heavy atoms: 15
Aromatic heavy atoms:10
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 59.86
TPSA: 55.98

Lipophilicity
ILOGP: 1.95
XLOGP3: 2.66
WLOGP: 2.64

MLOGP:2.04
Silicos ITLogP: 2.83
Consensus LogP:2.42

Water solubility
ESOL
LogS: -3.44
Solubility(mg/ml): 0.088000
Solubility(mol/l): 0.000365
Class: Soluble

Ali
LogS: -3.49
Solubility(mg/ml): 0.078500
Solubility(mol/l): 0.000326
Class: Soluble

SilicosIT
LogS: -4.53
Solubility(mg/ml): 0.007130
Solubility(mol/l): 0.000030
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: -5.88
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: 1.57
49476494

O=C(c1cccc(c1C)C)Nc1c[nH]nc1C
Physiochemical Properties
Formula: C13H15N3O
Mol.Weight: 229.28
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 67.70
TPSA: 57.78

Lipophilicity
ILOGP: 1.62
XLOGP3: 2.18
WLOGP: 2.40

MLOGP:1.74
Silicos ITLogP: 3.05
Consensus LogP:2.20

Water solubility
ESOL
LogS: -2.92
Solubility(mg/ml): 0.278000
Solubility(mol/l): 0.001210
Class: Soluble

Ali
LogS: -3.03
Solubility(mg/ml): 0.216000
Solubility(mol/l): 0.000940
Class: Soluble

SilicosIT
LogS: -4.92
Solubility(mg/ml): 0.002740
Solubility(mol/l): 0.000012
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 2.01
62319605

CCCn1cc(C(=O)N)c(=O)c2c1cccc2N
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 71.58
TPSA: 91.11

Lipophilicity
ILOGP: 1.26
XLOGP3: 1.55
WLOGP: 1.10

MLOGP:0.29
Silicos ITLogP: 1.13
Consensus LogP:1.07

Water solubility
ESOL
LogS: -2.55
Solubility(mg/ml): 0.691000
Solubility(mol/l): 0.002820
Class: Soluble

Ali
LogS: -3.07
Solubility(mg/ml): 0.207000
Solubility(mol/l): 0.000845
Class: Soluble

SilicosIT
LogS: -3.22
Solubility(mg/ml): 0.149000
Solubility(mol/l): 0.000608
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.70
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
49476210

O=C(Nc1c[nH]nc1C)CN(c1cnccn1)C
Physiochemical Properties
Formula: C11H14N6O
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 67.18
TPSA: 86.80

Lipophilicity
ILOGP: 0.57
XLOGP3: -0.16
WLOGP: 0.39

MLOGP:-0.85
Silicos ITLogP: 0.49
Consensus LogP:0.09

Water solubility
ESOL
LogS: -1.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.040900
Class: Very soluble

Ali
LogS: -1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.061900
Class: Very soluble

SilicosIT
LogS: -3.53
Solubility(mg/ml): 0.072700
Solubility(mol/l): 0.000295
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.92
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.53
8616897

O=C(c1ccc(c2c1cccn2)[O-])c1ccccc1
Physiochemical Properties
Formula: C16H10NO2
Mol.Weight: 248.26
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 71.75
TPSA: 53.02

Lipophilicity
ILOGP: 2.25
XLOGP3: 3.46
WLOGP: 3.61

MLOGP:1.91
Silicos ITLogP: 3.40
Consensus LogP:2.93

Water solubility
ESOL
LogS: -4.05
Solubility(mg/ml): 0.022100
Solubility(mol/l): 0.000089
Class: Moderately soluble

Ali
LogS: -4.26
Solubility(mg/ml): 0.013800
Solubility(mol/l): 0.000056
Class: Moderately soluble

SilicosIT
LogS: -5.60
Solubility(mg/ml): 0.000629
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: -5.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.69
6498555

CCc1nnc(n1Cn1c(CC)n[nH]c1=O)[O-]
Physiochemical Properties
Formula: C9H13N6O2
Mol.Weight: 237.24
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.56
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 58.15
TPSA: 104.45

Lipophilicity
ILOGP: 1.24
XLOGP3: -0.11
WLOGP: -0.06

MLOGP:0.38
Silicos ITLogP: 0.08
Consensus LogP:0.30

Water solubility
ESOL
LogS: -1.41
Solubility(mg/ml): 9.170000
Solubility(mol/l): 0.038600
Class: Very soluble

Ali
LogS: -1.63
Solubility(mg/ml): 5.550000
Solubility(mol/l): 0.023400
Class: Very soluble

SilicosIT
LogS: -1.52
Solubility(mg/ml): 7.120000
Solubility(mol/l): 0.030000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.83
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10
12654460

COc1ccc2c(c1)cc(/c(=N/C)/o2)C(=O)N
Physiochemical Properties
Formula: C12H12N2O3
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 62.23
TPSA: 77.82

Lipophilicity
ILOGP: 2.33
XLOGP3: 1.15
WLOGP: 1.07

MLOGP:0.83
Silicos ITLogP: 2.24
Consensus LogP:1.52

Water solubility
ESOL
LogS: -2.31
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.004920
Class: Soluble

Ali
LogS: -2.38
Solubility(mg/ml): 0.971000
Solubility(mol/l): 0.004180
Class: Soluble

SilicosIT
LogS: -3.87
Solubility(mg/ml): 0.031500
Solubility(mol/l): 0.000136
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: 2.87
72338337

Nc1n[nH]c(c1)C(=O)Nc1cnn(c1C)C
Physiochemical Properties
Formula: C9H12N6O
Mol.Weight: 220.23
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 59.22
TPSA: 101.62

Lipophilicity
ILOGP: 0.26
XLOGP3: -0.25
WLOGP: 0.10

MLOGP:-0.32
Silicos ITLogP: -0.17
Consensus LogP:-0.07

Water solubility
ESOL
LogS: -1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.048700
Class: Very soluble

Ali
LogS: -1.43
Solubility(mg/ml): 8.260000
Solubility(mol/l): 0.037500
Class: Very soluble

SilicosIT
LogS: -2.19
Solubility(mg/ml): 1.430000
Solubility(mol/l): 0.006470
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.82
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.29
19837492

Cc1cc(C(=O)NCC(=O)N)c(cc1)O
Physiochemical Properties
Formula: C10H12N2O3
Mol.Weight: 208.21
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 54.14
TPSA: 92.42

Lipophilicity
ILOGP: 1.33
XLOGP3: 1.48
WLOGP: -0.08

MLOGP:0.18
Silicos ITLogP: 0.45
Consensus LogP:0.67

Water solubility
ESOL
LogS: -2.10
Solubility(mg/ml): 1.670000
Solubility(mol/l): 0.008030
Class: Soluble

Ali
LogS: -3.03
Solubility(mg/ml): 0.195000
Solubility(mol/l): 0.000938
Class: Soluble

SilicosIT
LogS: -2.21
Solubility(mg/ml): 1.280000
Solubility(mol/l): 0.006150
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.52
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: 1.42
22221940

CC[C@H](C(=O)Nc1ccc(c(c1)C(=O)[O-])O)C
Physiochemical Properties
Formula: C12H14NO4
Mol.Weight: 236.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 62.22
TPSA: 89.46

Lipophilicity
ILOGP: 1.81
XLOGP3: 3.02
WLOGP: 0.55

MLOGP:1.42
Silicos ITLogP: 1.28
Consensus LogP:1.62

Water solubility
ESOL
LogS: -3.14
Solubility(mg/ml): 0.172000
Solubility(mol/l): 0.000727
Class: Soluble

Ali
LogS: -4.56
Solubility(mg/ml): 0.006450
Solubility(mol/l): 0.000027
Class: Moderately soluble

SilicosIT
LogS: -2.43
Solubility(mg/ml): 0.874000
Solubility(mol/l): 0.003700
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.60
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.09
34103350

CC(=O)c1c(O)cn(c1[O-])Cc1ccccc1
Physiochemical Properties
Formula: C13H12NO3
Mol.Weight: 230.24
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 62.53
TPSA: 65.29

Lipophilicity
ILOGP: 2.00
XLOGP3: 2.12
WLOGP: 2.59

MLOGP:0.93
Silicos ITLogP: 1.74
Consensus LogP:1.88

Water solubility
ESOL
LogS: -2.88
Solubility(mg/ml): 0.301000
Solubility(mol/l): 0.001310
Class: Soluble

Ali
LogS: -3.12
Solubility(mg/ml): 0.174000
Solubility(mol/l): 0.000755
Class: Soluble

SilicosIT
LogS: -2.90
Solubility(mg/ml): 0.291000
Solubility(mol/l): 0.001260
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: -6.20
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03
32544540

COc1ccc2c(c1)ncnc2N(CC(=O)[O-])C
Physiochemical Properties
Formula: C12H12N3O3
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 64.87
TPSA: 78.38

Lipophilicity
ILOGP: 1.58
XLOGP3: 1.56
WLOGP: -0.18

MLOGP:0.77
Silicos ITLogP: 0.77
Consensus LogP:0.90

Water solubility
ESOL
LogS: -2.50
Solubility(mg/ml): 0.785000
Solubility(mol/l): 0.003190
Class: Soluble

Ali
LogS: -2.82
Solubility(mg/ml): 0.376000
Solubility(mol/l): 0.001530
Class: Soluble

SilicosIT
LogS: -2.96
Solubility(mg/ml): 0.268000
Solubility(mol/l): 0.001090
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: -6.69
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.95
36939310

COc1ccc(cc1)NC(=O)c1c(N)[nH]nc1C
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 68.66
TPSA: 93.03

Lipophilicity
ILOGP: 1.33
XLOGP3: 1.63
WLOGP: 1.38

MLOGP:0.77
Silicos ITLogP: 1.37
Consensus LogP:1.30

Water solubility
ESOL
LogS: -2.58
Solubility(mg/ml): 0.645000
Solubility(mol/l): 0.002620
Class: Soluble

Ali
LogS: -3.20
Solubility(mg/ml): 0.157000
Solubility(mol/l): 0.000636
Class: Soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.030000
Solubility(mol/l): 0.000122
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: -6.64
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: 2.06
37117327

COc1ccc(c(c1)CC(=O)[O-])S(=O)(=O)N
Physiochemical Properties
Formula: C9H10NO5S
Mol.Weight: 244.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 53.53
TPSA: 117.90

Lipophilicity
ILOGP: 0.59
XLOGP3: -0.08
WLOGP: -0.28

MLOGP:-0.21
Silicos ITLogP: -0.24
Consensus LogP:-0.04

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

Ali
LogS: -1.94
Solubility(mg/ml): 2.780000
Solubility(mol/l): 0.011400
Class: Very soluble

SilicosIT
LogS: -1.88
Solubility(mg/ml): 3.250000
Solubility(mol/l): 0.013300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.85
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18
13285024

[NH3+][C@@H](C(=O)[O-])Cc1nccn1Cc1ccccc1
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 66.35
TPSA: 85.59

Lipophilicity
ILOGP: 1.25
XLOGP3: -1.69
WLOGP: -1.17

MLOGP:-3.31
Silicos ITLogP: 0.89
Consensus LogP:-0.81

Water solubility
ESOL
LogS: -0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.382000
Class: Very soluble

Ali
LogS: 0.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.540000
Class: Highly soluble

SilicosIT
LogS: -2.81
Solubility(mg/ml): 0.383000
Solubility(mol/l): 0.001560
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.00
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.55
38011440

O=C(CCn1cncc1)NCc1c[nH]nc1C
Physiochemical Properties
Formula: C11H15N5O
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 62.51
TPSA: 75.60

Lipophilicity
ILOGP: 1.06
XLOGP3: -0.62
WLOGP: 0.47

MLOGP:-0.54
Silicos ITLogP: 1.10
Consensus LogP:0.29

Water solubility
ESOL
LogS: -0.93
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.116000
Class: Very soluble

Ali
LogS: -0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.320000
Class: Very soluble

SilicosIT
LogS: -3.37
Solubility(mg/ml): 0.098600
Solubility(mol/l): 0.000423
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.16
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: 2.01
62319815

NC(=O)c1cn(C(C)C)c2c(c1=O)c(N)ccc2
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 71.58
TPSA: 91.11

Lipophilicity
ILOGP: 1.96
XLOGP3: 1.45
WLOGP: 1.27

MLOGP:0.29
Silicos ITLogP: 0.96
Consensus LogP:1.19

Water solubility
ESOL
LogS: -2.55
Solubility(mg/ml): 0.686000
Solubility(mol/l): 0.002800
Class: Soluble

Ali
LogS: -2.97
Solubility(mg/ml): 0.263000
Solubility(mol/l): 0.001070
Class: Soluble

SilicosIT
LogS: -2.84
Solubility(mg/ml): 0.352000
Solubility(mol/l): 0.001440
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: -6.77
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
19405416

[O-]C(=O)[C@H](NC(=O)c1cc(C)ccc1O)C
Physiochemical Properties
Formula: C11H12NO4
Mol.Weight: 222.22
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 55.87
TPSA: 89.46

Lipophilicity
ILOGP: 1.58
XLOGP3: 2.53
WLOGP: -0.43

MLOGP:0.87
Silicos ITLogP: 0.89
Consensus LogP:1.09

Water solubility
ESOL
LogS: -2.83
Solubility(mg/ml): 0.332000
Solubility(mol/l): 0.001500
Class: Soluble

Ali
LogS: -4.06
Solubility(mg/ml): 0.019600
Solubility(mol/l): 0.000088
Class: Moderately soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.86
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91
4294468

CN(C(=O)C)Cc1ccc(c(c1)C(=O)[O-])O
Physiochemical Properties
Formula: C11H12NO4
Mol.Weight: 222.22
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 55.97
TPSA: 80.67

Lipophilicity
ILOGP: 0.56
XLOGP3: 1.71
WLOGP: -0.42

MLOGP:0.87
Silicos ITLogP: 0.62
Consensus LogP:0.67

Water solubility
ESOL
LogS: -2.31
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004910
Class: Soluble

Ali
LogS: -3.02
Solubility(mg/ml): 0.212000
Solubility(mol/l): 0.000956
Class: Soluble

SilicosIT
LogS: -1.67
Solubility(mg/ml): 4.770000
Solubility(mol/l): 0.021500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.44
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.46
19836991

O=C(c1cc(C)ccc1O)N1CCOCC1
Physiochemical Properties
Formula: C12H15NO3
Mol.Weight: 221.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 63.83
TPSA: 49.77

Lipophilicity
ILOGP: 1.82
XLOGP3: 2.34
WLOGP: 0.79

MLOGP:0.86
Silicos ITLogP: 1.78
Consensus LogP:1.52

Water solubility
ESOL
LogS: -2.83
Solubility(mg/ml): 0.326000
Solubility(mol/l): 0.001470
Class: Soluble

Ali
LogS: -3.02
Solubility(mg/ml): 0.209000
Solubility(mol/l): 0.000945
Class: Soluble

SilicosIT
LogS: -2.35
Solubility(mg/ml): 0.984000
Solubility(mol/l): 0.004450
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.99
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.68
19839032

Cc1ccc(c(c1)C(=O)Nc1ncccn1)O
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: 2
MR: 63.24
TPSA: 75.11

Lipophilicity
ILOGP: 1.59
XLOGP3: 2.70
WLOGP: 1.55

MLOGP:0.87
Silicos ITLogP: 1.51
Consensus LogP:1.64

Water solubility
ESOL
LogS: -3.29
Solubility(mg/ml): 0.118000
Solubility(mol/l): 0.000517
Class: Soluble

Ali
LogS: -3.93
Solubility(mg/ml): 0.026900
Solubility(mol/l): 0.000117
Class: Soluble

SilicosIT
LogS: -3.99
Solubility(mg/ml): 0.023500
Solubility(mol/l): 0.000102
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: -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: 1.64
39019845

Cc1ccc(cc1)Cn1ccc(=O)c(c1C)O
Physiochemical Properties
Formula: C14H15NO2
Mol.Weight: 229.27
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.21
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 68.41
TPSA: 42.23

Lipophilicity
ILOGP: 2.42
XLOGP3: 1.09
WLOGP: 2.22

MLOGP:1.33
Silicos ITLogP: 2.90
Consensus LogP:1.99

Water solubility
ESOL
LogS: -2.34
Solubility(mg/ml): 1.050000
Solubility(mol/l): 0.004590
Class: Soluble

Ali
LogS: -1.57
Solubility(mg/ml): 6.180000
Solubility(mol/l): 0.027000
Class: Very soluble

SilicosIT
LogS: -4.24
Solubility(mg/ml): 0.013300
Solubility(mol/l): 0.000058
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: 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: 1.97
8736515

O=C(c1ccccc1)Nc1scc(n1)C(=O)N
Physiochemical Properties
Formula: C11H9N3O2S
Mol.Weight: 247.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 64.42
TPSA: 113.32

Lipophilicity
ILOGP: 1.52
XLOGP3: 1.33
WLOGP: 1.30

MLOGP:0.55
Silicos ITLogP: 1.87
Consensus LogP:1.31

Water solubility
ESOL
LogS: -2.43
Solubility(mg/ml): 0.928000
Solubility(mol/l): 0.003750
Class: Soluble

Ali
LogS: -3.31
Solubility(mg/ml): 0.121000
Solubility(mol/l): 0.000489
Class: Soluble

SilicosIT
LogS: -3.41
Solubility(mg/ml): 0.096900
Solubility(mol/l): 0.000392
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.86
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.36
83378077

Cc1onc(c1)NCc1ccc(c(c1)C(=O)[O-])O
Physiochemical Properties
Formula: C12H11N2O4
Mol.Weight: 247.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 62.30
TPSA: 98.42

Lipophilicity
ILOGP: 1.91
XLOGP3: 2.30
WLOGP: 0.32

MLOGP:0.91
Silicos ITLogP: 1.33
Consensus LogP:1.35

Water solubility
ESOL
LogS: -3.01
Solubility(mg/ml): 0.242000
Solubility(mol/l): 0.000977
Class: Soluble

Ali
LogS: -4.00
Solubility(mg/ml): 0.024500
Solubility(mol/l): 0.000099
Class: Moderately soluble

SilicosIT
LogS: -3.40
Solubility(mg/ml): 0.097500
Solubility(mol/l): 0.000394
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: -6.18
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
19441323

O=C(c1cc(Cl)ccc1O)N1CC[NH2+]CC1
Physiochemical Properties
Formula: C11H14ClN2O2
Mol.Weight: 241.69
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 70.47
TPSA: 57.15

Lipophilicity
ILOGP: 1.73
XLOGP3: 2.37
WLOGP: -0.70

MLOGP:-2.55
Silicos ITLogP: 1.61
Consensus LogP:0.49

Water solubility
ESOL
LogS: -2.98
Solubility(mg/ml): 0.255000
Solubility(mol/l): 0.001050
Class: Soluble

Ali
LogS: -3.21
Solubility(mg/ml): 0.149000
Solubility(mol/l): 0.000616
Class: Soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.311000
Solubility(mol/l): 0.001290
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: -6.09
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.69
19489239

O=C(c1cc(C)ccc1O)N1CCC(=O)CC1
Physiochemical Properties
Formula: C13H15NO3
Mol.Weight: 233.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 67.75
TPSA: 57.61

Lipophilicity
ILOGP: 1.79
XLOGP3: 2.17
WLOGP: 1.12

MLOGP:1.05
Silicos ITLogP: 2.08
Consensus LogP:1.64

Water solubility
ESOL
LogS: -2.78
Solubility(mg/ml): 0.385000
Solubility(mol/l): 0.001650
Class: Soluble

Ali
LogS: -3.01
Solubility(mg/ml): 0.226000
Solubility(mol/l): 0.000971
Class: Soluble

SilicosIT
LogS: -2.78
Solubility(mg/ml): 0.388000
Solubility(mol/l): 0.001660
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: -6.18
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: 1.52
62620206

Clc1cc(Cl)c2c(c1)nc(cc2)C(=O)N
Physiochemical Properties
Formula: C10H6Cl2N2O
Mol.Weight: 241.07
Heavy atoms: 15
Aromatic heavy atoms:10
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 59.86
TPSA: 55.98

Lipophilicity
ILOGP: 2.07
XLOGP3: 2.66
WLOGP: 2.64

MLOGP:2.04
Silicos ITLogP: 2.83
Consensus LogP:2.45

Water solubility
ESOL
LogS: -3.44
Solubility(mg/ml): 0.088000
Solubility(mol/l): 0.000365
Class: Soluble

Ali
LogS: -3.49
Solubility(mg/ml): 0.078500
Solubility(mol/l): 0.000326
Class: Soluble

SilicosIT
LogS: -4.53
Solubility(mg/ml): 0.007130
Solubility(mol/l): 0.000030
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: -5.88
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: 1.49
83620028

COc1c(O)ccc2c1[C@@H](NCC2)c1[nH]cc[nH+]1
Physiochemical Properties
Formula: C13H16N3O2
Mol.Weight: 246.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 4
MR: 71.83
TPSA: 71.42

Lipophilicity
ILOGP: 1.53
XLOGP3: 0.81
WLOGP: 0.07

MLOGP:0.18
Silicos ITLogP: 2.05
Consensus LogP:0.93

Water solubility
ESOL
LogS: -2.20
Solubility(mg/ml): 1.560000
Solubility(mol/l): 0.006350
Class: Soluble

Ali
LogS: -1.89
Solubility(mg/ml): 3.160000
Solubility(mol/l): 0.012800
Class: Very soluble

SilicosIT
LogS: -3.96
Solubility(mg/ml): 0.026900
Solubility(mol/l): 0.000109
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: -7.23
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: 2.66
37945416

NC(=O)C1(CCCC1)Nc1ccccc1F
Physiochemical Properties
Formula: C12H15FN2O
Mol.Weight: 222.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 60.57
TPSA: 55.12

Lipophilicity
ILOGP: 1.72
XLOGP3: 2.01
WLOGP: 2.27

MLOGP:1.85
Silicos ITLogP: 2.11
Consensus LogP:1.99

Water solubility
ESOL
LogS: -2.56
Solubility(mg/ml): 0.607000
Solubility(mol/l): 0.002730
Class: Soluble

Ali
LogS: -2.79
Solubility(mg/ml): 0.357000
Solubility(mol/l): 0.001610
Class: Soluble

SilicosIT
LogS: -3.70
Solubility(mg/ml): 0.044100
Solubility(mol/l): 0.000199
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.23
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.82
75880171

CSc1nnc(n1C1CC1)c1n[nH]c(c1)N
Physiochemical Properties
Formula: C9H12N6S
Mol.Weight: 236.30
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.44
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 62.49
TPSA: 110.71

Lipophilicity
ILOGP: 1.36
XLOGP3: 0.37
WLOGP: 1.25

MLOGP:0.96
Silicos ITLogP: 0.80
Consensus LogP:0.95

Water solubility
ESOL
LogS: -1.80
Solubility(mg/ml): 3.720000
Solubility(mol/l): 0.015800
Class: Very soluble

Ali
LogS: -2.26
Solubility(mg/ml): 1.300000
Solubility(mol/l): 0.005490
Class: Soluble

SilicosIT
LogS: -2.14
Solubility(mg/ml): 1.720000
Solubility(mol/l): 0.007280
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: -7.48
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: 2.59
83360573

[O-]C(=O)c1cc(CNc2nocc2)ccc1O
Physiochemical Properties
Formula: C11H9N2O4
Mol.Weight: 233.20
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 57.34
TPSA: 98.42

Lipophilicity
ILOGP: 1.67
XLOGP3: 1.90
WLOGP: 0.01

MLOGP:0.62
Silicos ITLogP: 0.84
Consensus LogP:1.01

Water solubility
ESOL
LogS: -2.70
Solubility(mg/ml): 0.468000
Solubility(mol/l): 0.002010
Class: Soluble

Ali
LogS: -3.59
Solubility(mg/ml): 0.060000
Solubility(mol/l): 0.000257
Class: Soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.224000
Solubility(mol/l): 0.000959
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: -6.37
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.11
62811048

COc1cccc(c1)CNC(=O)c1n[nH]cc1N
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 66.97
TPSA: 93.03

Lipophilicity
ILOGP: 1.72
XLOGP3: 1.16
WLOGP: 0.79

MLOGP:0.09
Silicos ITLogP: 1.24
Consensus LogP:1.00

Water solubility
ESOL
LogS: -2.22
Solubility(mg/ml): 1.480000
Solubility(mol/l): 0.006030
Class: Soluble

Ali
LogS: -2.71
Solubility(mg/ml): 0.482000
Solubility(mol/l): 0.001960
Class: Soluble

SilicosIT
LogS: -3.93
Solubility(mg/ml): 0.028800
Solubility(mol/l): 0.000117
Class: 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: 1.99
20353887

[O-]C(=O)c1cc(NCc2ccnn2C)ccc1O
Physiochemical Properties
Formula: C12H12N3O3
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 64.32
TPSA: 90.21

Lipophilicity
ILOGP: 1.79
XLOGP3: 1.47
WLOGP: -0.24

MLOGP:-0.61
Silicos ITLogP: 0.42
Consensus LogP:0.57

Water solubility
ESOL
LogS: -2.48
Solubility(mg/ml): 0.813000
Solubility(mol/l): 0.003300
Class: Soluble

Ali
LogS: -2.97
Solubility(mg/ml): 0.263000
Solubility(mol/l): 0.001070
Class: Soluble

SilicosIT
LogS: -2.58
Solubility(mg/ml): 0.654000
Solubility(mol/l): 0.002650
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.76
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.97
51814543

Cn1c(SCC#Cc2ccccc2)nnc1N
Physiochemical Properties
Formula: C12H12N4S
Mol.Weight: 244.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 69.67
TPSA: 82.03

Lipophilicity
ILOGP: 2.23
XLOGP3: 1.81
WLOGP: 1.63

MLOGP:1.87
Silicos ITLogP: 1.49
Consensus LogP:1.81

Water solubility
ESOL
LogS: -2.84
Solubility(mg/ml): 0.352000
Solubility(mol/l): 0.001440
Class: Soluble

Ali
LogS: -3.15
Solubility(mg/ml): 0.172000
Solubility(mol/l): 0.000705
Class: Soluble

SilicosIT
LogS: -3.19
Solubility(mg/ml): 0.159000
Solubility(mol/l): 0.000650
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: -6.51
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: 3.06
26511562

COCc1n[nH]c(c1c1ccccc1Cl)N
Physiochemical Properties
Formula: C11H12ClN3O
Mol.Weight: 237.69
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 64.30
TPSA: 63.93

Lipophilicity
ILOGP: 1.45
XLOGP3: 1.81
WLOGP: 2.31

MLOGP:1.55
Silicos ITLogP: 2.77
Consensus LogP:1.98

Water solubility
ESOL
LogS: -2.76
Solubility(mg/ml): 0.409000
Solubility(mol/l): 0.001720
Class: Soluble

Ali
LogS: -2.77
Solubility(mg/ml): 0.402000
Solubility(mol/l): 0.001690
Class: Soluble

SilicosIT
LogS: -4.55
Solubility(mg/ml): 0.006710
Solubility(mol/l): 0.000028
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: -6.46
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58
37922899

NC(=O)C[S@](=O)c1ccccc1C(=O)[O-]
Physiochemical Properties
Formula: C9H8NO4S
Mol.Weight: 226.23
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.11
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 51.58
TPSA: 119.50

Lipophilicity
ILOGP: 0.43
XLOGP3: -0.38
WLOGP: -0.49

MLOGP:0.20
Silicos ITLogP: -0.46
Consensus LogP:-0.14

Water solubility
ESOL
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.092200
Class: Very soluble

Ali
LogS: -1.67
Solubility(mg/ml): 4.880000
Solubility(mol/l): 0.021600
Class: Very soluble

SilicosIT
LogS: -1.79
Solubility(mg/ml): 3.660000
Solubility(mol/l): 0.016200
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.95
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: 2.52
62810881

C[C@@H](c1ccccn1)NC(=O)c1n[nH]cc1N
Physiochemical Properties
Formula: C11H13N5O
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 63.08
TPSA: 96.69

Lipophilicity
ILOGP: 0.97
XLOGP3: 0.56
WLOGP: 0.56

MLOGP:-0.46
Silicos ITLogP: 0.87
Consensus LogP:0.50

Water solubility
ESOL
LogS: -1.84
Solubility(mg/ml): 3.330000
Solubility(mol/l): 0.014400
Class: Very soluble

Ali
LogS: -2.16
Solubility(mg/ml): 1.590000
Solubility(mol/l): 0.006870
Class: Soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.079300
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: -7.31
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: 2.48
18192244

O=C(c1cccnc1)Nn1c(=O)[nH][nH]c1=O
Physiochemical Properties
Formula: C8H7N5O3
Mol.Weight: 221.17
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 53.42
TPSA: 112.64

Lipophilicity
ILOGP: 0.13
XLOGP3: -0.77
WLOGP: -1.55

MLOGP:-0.27
Silicos ITLogP: -0.15
Consensus LogP:-0.52

Water solubility
ESOL
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.091800
Class: Very soluble

Ali
LogS: -1.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.076300
Class: Very soluble

SilicosIT
LogS: -2.00
Solubility(mg/ml): 2.190000
Solubility(mol/l): 0.009890
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.20
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.85
71804133

Cc1ccc(cc1)Cn1cnnc1[S@@](=O)C
Physiochemical Properties
Formula: C11H13N3OS
Mol.Weight: 235.31
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 0
MR: 63.14
TPSA: 66.99

Lipophilicity
ILOGP: 1.26
XLOGP3: 0.84
WLOGP: 2.24

MLOGP:0.92
Silicos ITLogP: 0.99
Consensus LogP:1.25

Water solubility
ESOL
LogS: -2.14
Solubility(mg/ml): 1.710000
Solubility(mol/l): 0.007260
Class: Soluble

Ali
LogS: -1.83
Solubility(mg/ml): 3.480000
Solubility(mol/l): 0.014800
Class: Very soluble

SilicosIT
LogS: -3.76
Solubility(mg/ml): 0.041000
Solubility(mol/l): 0.000174
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.65
76078843

OCc1nc2c(n1CC(=O)[O-])ccc(c2)N
Physiochemical Properties
Formula: C10H10N3O3
Mol.Weight: 220.20
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 56.16
TPSA: 104.20

Lipophilicity
ILOGP: 0.87
XLOGP3: -0.40
WLOGP: -1.28

MLOGP:-0.44
Silicos ITLogP: -0.21
Consensus LogP:-0.29

Water solubility
ESOL
LogS: -1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.067400
Class: Very soluble

Ali
LogS: -1.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.047400
Class: Very soluble

SilicosIT
LogS: -1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.045400
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.93
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.11
75880227

Nc1[nH]nc(c1)c1[nH]ncc1c1ccccc1
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: 3
MR: 66.01
TPSA: 83.38

Lipophilicity
ILOGP: 0.58
XLOGP3: 1.48
WLOGP: 2.06

MLOGP:1.07
Silicos ITLogP: 2.36
Consensus LogP:1.51

Water solubility
ESOL
LogS: -2.73
Solubility(mg/ml): 0.416000
Solubility(mol/l): 0.001850
Class: Soluble

Ali
LogS: -2.84
Solubility(mg/ml): 0.327000
Solubility(mol/l): 0.001450
Class: Soluble

SilicosIT
LogS: -4.76
Solubility(mg/ml): 0.003950
Solubility(mol/l): 0.000018
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: -6.62
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: 2.51
26511332

CCc1n[nH]c(c1c1ccccc1Cl)N
Physiochemical Properties
Formula: C11H12ClN3
Mol.Weight: 221.69
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 63.21
TPSA: 54.70

Lipophilicity
ILOGP: 1.60
XLOGP3: 2.95
WLOGP: 2.88

MLOGP:2.40
Silicos ITLogP: 3.24
Consensus LogP:2.61

Water solubility
ESOL
LogS: -3.48
Solubility(mg/ml): 0.072800
Solubility(mol/l): 0.000328
Class: Soluble

Ali
LogS: -3.76
Solubility(mg/ml): 0.038400
Solubility(mol/l): 0.000173
Class: Soluble

SilicosIT
LogS: -4.81
Solubility(mg/ml): 0.003440
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: No
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: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51
49584806

O=C(c1ccc(c(c1)O)N)OCc1cccs1
Physiochemical Properties
Formula: C12H11NO3S
Mol.Weight: 249.29
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 66.51
TPSA: 100.79

Lipophilicity
ILOGP: 1.92
XLOGP3: 1.95
WLOGP: 2.25

MLOGP:1.33
Silicos ITLogP: 2.70
Consensus LogP:2.03

Water solubility
ESOL
LogS: -2.83
Solubility(mg/ml): 0.370000
Solubility(mol/l): 0.001480
Class: Soluble

Ali
LogS: -3.69
Solubility(mg/ml): 0.050700
Solubility(mol/l): 0.000204
Class: Soluble

SilicosIT
LogS: -3.35
Solubility(mg/ml): 0.112000
Solubility(mol/l): 0.000448
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.44
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.32
83374903

COc1cc(CNc2c[nH]ccc2=O)ccc1O
Physiochemical Properties
Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 69.37
TPSA: 74.35

Lipophilicity
ILOGP: 1.95
XLOGP3: 1.44
WLOGP: 1.36

MLOGP:-0.08
Silicos ITLogP: 2.19
Consensus LogP:1.37

Water solubility
ESOL
LogS: -2.50
Solubility(mg/ml): 0.773000
Solubility(mol/l): 0.003140
Class: Soluble

Ali
LogS: -2.61
Solubility(mg/ml): 0.609000
Solubility(mol/l): 0.002470
Class: Soluble

SilicosIT
LogS: -4.46
Solubility(mg/ml): 0.008460
Solubility(mol/l): 0.000034
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: -6.78
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: 2.09
49475981

O=C(Nc1c[nH]nc1C)CCc1cnn(c1)C
Physiochemical Properties
Formula: C11H15N5O
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 64.21
TPSA: 75.60

Lipophilicity
ILOGP: 1.07
XLOGP3: -0.01
WLOGP: 0.83

MLOGP:0.13
Silicos ITLogP: 1.23
Consensus LogP:0.65

Water solubility
ESOL
LogS: -1.39
Solubility(mg/ml): 9.610000
Solubility(mol/l): 0.041200
Class: Very soluble

Ali
LogS: -1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.074400
Class: Very soluble

SilicosIT
LogS: -3.36
Solubility(mg/ml): 0.103000
Solubility(mol/l): 0.000440
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.73
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
26572878

CCCc1ccc(c2c1oc1n[nH]nc1c2=O)O
Physiochemical Properties
Formula: C12H11N3O3
Mol.Weight: 245.23
Heavy atoms: 18
Aromatic heavy atoms:13
Fraction Csp3: 0.25
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 2
MR: 66.53
TPSA: 92.01

Lipophilicity
ILOGP: 1.44
XLOGP3: 2.84
WLOGP: 1.72

MLOGP:1.02
Silicos ITLogP: 2.61
Consensus LogP:1.93

Water solubility
ESOL
LogS: -3.55
Solubility(mg/ml): 0.068800
Solubility(mol/l): 0.000280
Class: Soluble

Ali
LogS: -4.43
Solubility(mg/ml): 0.009100
Solubility(mol/l): 0.000037
Class: Moderately soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.010200
Solubility(mol/l): 0.000042
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: -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: 3.11
62318187

O=c1ccn(c(c1O)C)[C@@H](c1ccccc1)C
Physiochemical Properties
Formula: C14H15NO2
Mol.Weight: 229.27
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.21
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 68.25
TPSA: 42.23

Lipophilicity
ILOGP: 2.36
XLOGP3: 2.40
WLOGP: 2.47

MLOGP:1.33
Silicos ITLogP: 2.60
Consensus LogP:2.23

Water solubility
ESOL
LogS: -3.16
Solubility(mg/ml): 0.157000
Solubility(mol/l): 0.000686
Class: Soluble

Ali
LogS: -2.93
Solubility(mg/ml): 0.270000
Solubility(mol/l): 0.001180
Class: Soluble

SilicosIT
LogS: -3.88
Solubility(mg/ml): 0.030300
Solubility(mol/l): 0.000132
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.99
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.37
98172170

C[C@H](Cc1ccccc1F)NCc1c[nH]nc1C
Physiochemical Properties
Formula: C14H18FN3
Mol.Weight: 247.31
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 70.19
TPSA: 40.71

Lipophilicity
ILOGP: 2.23
XLOGP3: 2.47
WLOGP: 2.85

MLOGP:2.39
Silicos ITLogP: 3.86
Consensus LogP:2.76

Water solubility
ESOL
LogS: -3.05
Solubility(mg/ml): 0.220000
Solubility(mol/l): 0.000888
Class: Soluble

Ali
LogS: -2.97
Solubility(mg/ml): 0.265000
Solubility(mol/l): 0.001070
Class: Soluble

SilicosIT
LogS: -5.72
Solubility(mg/ml): 0.000470
Solubility(mol/l): 0.000002
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.56
72338309

Nc1n[nH]c(c1)C(=O)Nc1ccccc1O
Physiochemical Properties
Formula: C10H10N4O2
Mol.Weight: 218.21
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 4
MR: 59.23
TPSA: 104.03

Lipophilicity
ILOGP: 0.49
XLOGP3: 0.68
WLOGP: 0.77

MLOGP:0.20
Silicos ITLogP: 0.39
Consensus LogP:0.50

Water solubility
ESOL
LogS: -1.93
Solubility(mg/ml): 2.550000
Solubility(mol/l): 0.011700
Class: Very soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.790000
Solubility(mol/l): 0.003620
Class: Soluble

SilicosIT
LogS: -2.83
Solubility(mg/ml): 0.326000
Solubility(mol/l): 0.001490
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.15
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: 1.94
35273995

C[C@H](c1ccccc1)CNCc1c[nH]nc1C
Physiochemical Properties
Formula: C14H19N3
Mol.Weight: 229.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 70.23
TPSA: 40.71

Lipophilicity
ILOGP: 1.97
XLOGP3: 2.27
WLOGP: 2.46

MLOGP:1.99
Silicos ITLogP: 3.44
Consensus LogP:2.43

Water solubility
ESOL
LogS: -2.84
Solubility(mg/ml): 0.331000
Solubility(mol/l): 0.001440
Class: Soluble

Ali
LogS: -2.76
Solubility(mg/ml): 0.397000
Solubility(mol/l): 0.001730
Class: Soluble

SilicosIT
LogS: -5.44
Solubility(mg/ml): 0.000825
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.09
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: 2.30
38011981

O=C(CN1CCCC1=O)NCc1c[nH]nc1C
Physiochemical Properties
Formula: C11H16N4O2
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.55
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 65.26
TPSA: 78.09

Lipophilicity
ILOGP: 1.17
XLOGP3: -0.68
WLOGP: -0.58

MLOGP:-0.42
Silicos ITLogP: 1.25
Consensus LogP:0.15

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

Ali
LogS: -0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.327000
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.22
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.92
62614968

COc1ccc(c2c1nc(cc2)C(=O)N)OC
Physiochemical Properties
Formula: C12H12N2O3
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 62.82
TPSA: 74.44

Lipophilicity
ILOGP: 2.16
XLOGP3: 1.34
WLOGP: 1.35

MLOGP:0.36
Silicos ITLogP: 1.59
Consensus LogP:1.36

Water solubility
ESOL
LogS: -2.36
Solubility(mg/ml): 1.010000
Solubility(mol/l): 0.004350
Class: Soluble

Ali
LogS: -2.50
Solubility(mg/ml): 0.726000
Solubility(mol/l): 0.003130
Class: Soluble

SilicosIT
LogS: -3.55
Solubility(mg/ml): 0.065000
Solubility(mol/l): 0.000280
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: -6.77
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91
82301199

N#C[C@@H](c1ccc2c(c1C#N)cccc2)C(=O)N
Physiochemical Properties
Formula: C14H9N3O
Mol.Weight: 235.24
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 65.90
TPSA: 90.67

Lipophilicity
ILOGP: 1.32
XLOGP3: 1.69
WLOGP: 1.80

MLOGP:0.89
Silicos ITLogP: 2.16
Consensus LogP:1.57

Water solubility
ESOL
LogS: -2.64
Solubility(mg/ml): 0.536000
Solubility(mol/l): 0.002280
Class: Soluble

Ali
LogS: -3.21
Solubility(mg/ml): 0.145000
Solubility(mol/l): 0.000618
Class: Soluble

SilicosIT
LogS: -3.89
Solubility(mg/ml): 0.030200
Solubility(mol/l): 0.000129
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.54
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: 2.36
4561810

CCOC(=O)Cn1c(=N)n(c2c1cccc2)N
Physiochemical Properties
Formula: C11H14N4O2
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 63.56
TPSA: 86.03

Lipophilicity
ILOGP: 1.95
XLOGP3: 0.56
WLOGP: 0.21

MLOGP:1.40
Silicos ITLogP: 0.00
Consensus LogP:0.82

Water solubility
ESOL
LogS: -1.77
Solubility(mg/ml): 3.950000
Solubility(mol/l): 0.016900
Class: Very soluble

Ali
LogS: -1.94
Solubility(mg/ml): 2.700000
Solubility(mol/l): 0.011500
Class: Very soluble

SilicosIT
LogS: -1.85
Solubility(mg/ml): 3.340000
Solubility(mol/l): 0.014300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.33
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.77
42358776

CCOC(=O)Cn1c(=N)n(c2c1cccc2)N
Physiochemical Properties
Formula: C11H14N4O2
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 63.56
TPSA: 86.03

Lipophilicity
ILOGP: 1.95
XLOGP3: 0.56
WLOGP: 0.21

MLOGP:1.40
Silicos ITLogP: 0.00
Consensus LogP:0.82

Water solubility
ESOL
LogS: -1.77
Solubility(mg/ml): 3.950000
Solubility(mol/l): 0.016900
Class: Very soluble

Ali
LogS: -1.94
Solubility(mg/ml): 2.700000
Solubility(mol/l): 0.011500
Class: Very soluble

SilicosIT
LogS: -1.85
Solubility(mg/ml): 3.340000
Solubility(mol/l): 0.014300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.33
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.77
49476401

Clc1cn(c(c1)C(=O)Nc1c[nH]nc1C)C
Physiochemical Properties
Formula: C10H11ClN4O
Mol.Weight: 238.67
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 62.03
TPSA: 62.71

Lipophilicity
ILOGP: 1.73
XLOGP3: 1.15
WLOGP: 1.77

MLOGP:0.67
Silicos ITLogP: 1.69
Consensus LogP:1.40

Water solubility
ESOL
LogS: -2.31
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.004910
Class: Soluble

Ali
LogS: -2.06
Solubility(mg/ml): 2.070000
Solubility(mol/l): 0.008680
Class: Soluble

SilicosIT
LogS: -3.54
Solubility(mg/ml): 0.069600
Solubility(mol/l): 0.000292
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: -6.94
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: 2.23
55163955

COc1ccccc1NC(=O)c1n[nH]c(n1)N
Physiochemical Properties
Formula: C10H11N5O2
Mol.Weight: 233.23
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 3
MR: 61.49
TPSA: 105.92

Lipophilicity
ILOGP: 0.94
XLOGP3: 0.78
WLOGP: 0.46

MLOGP:-0.20
Silicos ITLogP: 0.37
Consensus LogP:0.47

Water solubility
ESOL
LogS: -1.99
Solubility(mg/ml): 2.370000
Solubility(mol/l): 0.010200
Class: Very soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.607000
Solubility(mol/l): 0.002600
Class: Soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.162000
Solubility(mol/l): 0.000697
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.17
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: 2.13
22150982

O=C(C1CC1)Nc1ccc(c(c1)C(=O)[O-])O
Physiochemical Properties
Formula: C11H10NO4
Mol.Weight: 220.20
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 55.29
TPSA: 89.46

Lipophilicity
ILOGP: 1.02
XLOGP3: 2.08
WLOGP: -0.15

MLOGP:0.75
Silicos ITLogP: 0.87
Consensus LogP:0.91

Water solubility
ESOL
LogS: -2.53
Solubility(mg/ml): 0.651000
Solubility(mol/l): 0.002960
Class: Soluble

Ali
LogS: -3.59
Solubility(mg/ml): 0.056800
Solubility(mol/l): 0.000258
Class: Soluble

SilicosIT
LogS: -1.80
Solubility(mg/ml): 3.460000
Solubility(mol/l): 0.015700
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.17
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.50
42358766

Cc1n[nH]cc1CNc1ccc([nH+]c1)N
Physiochemical Properties
Formula: C10H14N5
Mol.Weight: 204.25
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 4
MR: 60.44
TPSA: 80.87

Lipophilicity
ILOGP: 0.86
XLOGP3: 0.68
WLOGP: 0.39

MLOGP:0.15
Silicos ITLogP: 1.29
Consensus LogP:0.67

Water solubility
ESOL
LogS: -1.88
Solubility(mg/ml): 2.700000
Solubility(mol/l): 0.013200
Class: Very soluble

Ali
LogS: -1.96
Solubility(mg/ml): 2.260000
Solubility(mol/l): 0.011100
Class: Very soluble

SilicosIT
LogS: -3.87
Solubility(mg/ml): 0.027600
Solubility(mol/l): 0.000135
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: -7.06
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: 2.16
82754141

[O-]C(=O)CN(c1nccc2c1cc(F)cc2N)C
Physiochemical Properties
Formula: C12H11FN3O2
Mol.Weight: 248.23
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 64.95
TPSA: 82.28

Lipophilicity
ILOGP: 1.32
XLOGP3: 1.57
WLOGP: 0.57

MLOGP:1.31
Silicos ITLogP: 0.97
Consensus LogP:1.15

Water solubility
ESOL
LogS: -2.58
Solubility(mg/ml): 0.651000
Solubility(mol/l): 0.002620
Class: Soluble

Ali
LogS: -2.91
Solubility(mg/ml): 0.307000
Solubility(mol/l): 0.001240
Class: Soluble

SilicosIT
LogS: -3.13
Solubility(mg/ml): 0.184000
Solubility(mol/l): 0.000743
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.70
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.05
10910102

N#CCn1c(=O)c(ccc1C(F)(F)F)C(=O)N
Physiochemical Properties
Formula: C9H6F3N3O2
Mol.Weight: 245.16
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 6
H-bond donors: 1
MR: 49.62
TPSA: 88.88

Lipophilicity
ILOGP: 1.29
XLOGP3: 0.71
WLOGP: 1.64

MLOGP:0.25
Silicos ITLogP: 1.03
Consensus LogP:0.99

Water solubility
ESOL
LogS: -1.87
Solubility(mg/ml): 3.300000
Solubility(mol/l): 0.013500
Class: Very soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.720000
Solubility(mol/l): 0.007010
Class: Soluble

SilicosIT
LogS: -2.08
Solubility(mg/ml): 2.040000
Solubility(mol/l): 0.008320
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.29
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.02
8874064

O=C(c1ccco1)Nc1scc(n1)C(=O)N
Physiochemical Properties
Formula: C9H7N3O3S
Mol.Weight: 237.24
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.00
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 56.69
TPSA: 126.46

Lipophilicity
ILOGP: 1.23
XLOGP3: 0.73
WLOGP: 0.90

MLOGP:-0.82
Silicos ITLogP: 1.32
Consensus LogP:0.67

Water solubility
ESOL
LogS: -1.97
Solubility(mg/ml): 2.550000
Solubility(mol/l): 0.010700
Class: Very soluble

Ali
LogS: -2.96
Solubility(mg/ml): 0.258000
Solubility(mol/l): 0.001090
Class: Soluble

SilicosIT
LogS: -2.62
Solubility(mg/ml): 0.566000
Solubility(mol/l): 0.002390
Class: 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: 2.63
19839205

NC(=O)[C@H]1CCCN(C1)C(=O)c1ccccc1O
Physiochemical Properties
Formula: C13H16N2O3
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 70.30
TPSA: 83.63

Lipophilicity
ILOGP: 1.60
XLOGP3: 0.95
WLOGP: 0.35

MLOGP:0.63
Silicos ITLogP: 0.65
Consensus LogP:0.84

Water solubility
ESOL
LogS: -2.03
Solubility(mg/ml): 2.340000
Solubility(mol/l): 0.009410
Class: Soluble

Ali
LogS: -2.29
Solubility(mg/ml): 1.260000
Solubility(mol/l): 0.005090
Class: Soluble

SilicosIT
LogS: -1.86
Solubility(mg/ml): 3.430000
Solubility(mol/l): 0.013800
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.08
37718070

Cc1n[nH]cc1CNCCc1cccnc1
Physiochemical Properties
Formula: C12H16N4
Mol.Weight: 216.28
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 63.22
TPSA: 53.60

Lipophilicity
ILOGP: 1.57
XLOGP3: 0.87
WLOGP: 1.29

MLOGP:0.61
Silicos ITLogP: 2.71
Consensus LogP:1.41

Water solubility
ESOL
LogS: -1.91
Solubility(mg/ml): 2.670000
Solubility(mol/l): 0.012400
Class: Very soluble

Ali
LogS: -1.58
Solubility(mg/ml): 5.690000
Solubility(mol/l): 0.026300
Class: Very soluble

SilicosIT
LogS: -5.04
Solubility(mg/ml): 0.001970
Solubility(mol/l): 0.000009
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: -7.00
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.93
19837762

Cc1ccc(c(c1)C(=O)Nc1noc(c1)C)O
Physiochemical Properties
Formula: C12H12N2O3
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 62.67
TPSA: 75.36

Lipophilicity
ILOGP: 1.84
XLOGP3: 2.50
WLOGP: 2.06

MLOGP:1.31
Silicos ITLogP: 1.94
Consensus LogP:1.93

Water solubility
ESOL
LogS: -3.14
Solubility(mg/ml): 0.170000
Solubility(mol/l): 0.000732
Class: Soluble

Ali
LogS: -3.73
Solubility(mg/ml): 0.043400
Solubility(mol/l): 0.000187
Class: Soluble

SilicosIT
LogS: -3.96
Solubility(mg/ml): 0.025300
Solubility(mol/l): 0.000109
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.94
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
72278997

O=C(c1n[nH]cc1)N[C@H]1CCc2n(C1)cc([nH+]2)C
Physiochemical Properties
Formula: C12H16N5O
Mol.Weight: 246.29
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.42
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 66.48
TPSA: 76.85

Lipophilicity
ILOGP: 0.99
XLOGP3: 0.44
WLOGP: 0.08

MLOGP:0.00
Silicos ITLogP: 0.99
Consensus LogP:0.50

Water solubility
ESOL
LogS: -1.86
Solubility(mg/ml): 3.420000
Solubility(mol/l): 0.013900
Class: Very soluble

Ali
LogS: -1.62
Solubility(mg/ml): 5.890000
Solubility(mol/l): 0.023900
Class: Very soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.226000
Solubility(mol/l): 0.000918
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: -7.49
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: 2.98
75117712

Cc1cccc(c1)c1ccc(c(=O)[nH]1)C(=O)N
Physiochemical Properties
Formula: C13H12N2O2
Mol.Weight: 228.25
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 65.56
TPSA: 75.95

Lipophilicity
ILOGP: 1.35
XLOGP3: 1.84
WLOGP: 1.45

MLOGP:1.36
Silicos ITLogP: 2.74
Consensus LogP:1.75

Water solubility
ESOL
LogS: -2.80
Solubility(mg/ml): 0.358000
Solubility(mol/l): 0.001570
Class: Soluble

Ali
LogS: -3.06
Solubility(mg/ml): 0.201000
Solubility(mol/l): 0.000880
Class: Soluble

SilicosIT
LogS: -4.43
Solubility(mg/ml): 0.008400
Solubility(mol/l): 0.000037
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: -6.39
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: 2.21
49476787

O=C(Nc1c[nH]nc1C)CCc1ccccc1F
Physiochemical Properties
Formula: C13H14FN3O
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 67.12
TPSA: 57.78

Lipophilicity
ILOGP: 1.56
XLOGP3: 1.78
WLOGP: 2.66

MLOGP:1.87
Silicos ITLogP: 3.20
Consensus LogP:2.22

Water solubility
ESOL
LogS: -2.62
Solubility(mg/ml): 0.598000
Solubility(mol/l): 0.002420
Class: Soluble

Ali
LogS: -2.61
Solubility(mg/ml): 0.605000
Solubility(mol/l): 0.002450
Class: Soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.54
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: 2.03
83704231

COc1c(O)ccc2c1[C@@H](NCC2)c1ccoc1
Physiochemical Properties
Formula: C14H15NO3
Mol.Weight: 245.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 71.05
TPSA: 54.63

Lipophilicity
ILOGP: 2.41
XLOGP3: 1.70
WLOGP: 1.52

MLOGP:0.87
Silicos ITLogP: 2.46
Consensus LogP:1.79

Water solubility
ESOL
LogS: -2.75
Solubility(mg/ml): 0.434000
Solubility(mol/l): 0.001770
Class: Soluble

Ali
LogS: -2.46
Solubility(mg/ml): 0.846000
Solubility(mol/l): 0.003450
Class: Soluble

SilicosIT
LogS: -4.34
Solubility(mg/ml): 0.011300
Solubility(mol/l): 0.000046
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -6.59
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.18
71899472

Cc1n[nH]cc1Nc1ncnc2c1c(F)ccc2
Physiochemical Properties
Formula: C12H10FN5
Mol.Weight: 243.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 66.15
TPSA: 66.49

Lipophilicity
ILOGP: 1.56
XLOGP3: 2.21
WLOGP: 2.96

MLOGP:1.87
Silicos ITLogP: 2.56
Consensus LogP:2.23

Water solubility
ESOL
LogS: -3.23
Solubility(mg/ml): 0.145000
Solubility(mol/l): 0.000596
Class: Soluble

Ali
LogS: -3.24
Solubility(mg/ml): 0.140000
Solubility(mol/l): 0.000574
Class: Soluble

SilicosIT
LogS: -5.41
Solubility(mg/ml): 0.000951
Solubility(mol/l): 0.000004
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44
76161363

[O-]C(=O)[C@@H](Cc1nncn1Cc1ccccc1)[NH3+]
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 64.15
TPSA: 98.48

Lipophilicity
ILOGP: 0.52
XLOGP3: -2.27
WLOGP: -1.77

MLOGP:-3.58
Silicos ITLogP: 0.35
Consensus LogP:-1.35

Water solubility
ESOL
LogS: -0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.873000
Class: Very soluble

Ali
LogS: 0.74
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.450000
Class: Highly soluble

SilicosIT
LogS: -2.43
Solubility(mg/ml): 0.909000
Solubility(mol/l): 0.003690
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.41
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: 2.78
20209145

CC(NC(=O)Nc1ccc(c(c1)C(=O)[O-])O)C
Physiochemical Properties
Formula: C11H13N2O4
Mol.Weight: 237.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 60.60
TPSA: 101.49

Lipophilicity
ILOGP: 1.42
XLOGP3: 2.25
WLOGP: 0.09

MLOGP:1.14
Silicos ITLogP: 0.14
Consensus LogP:1.01

Water solubility
ESOL
LogS: -2.66
Solubility(mg/ml): 0.520000
Solubility(mol/l): 0.002190
Class: Soluble

Ali
LogS: -4.02
Solubility(mg/ml): 0.022800
Solubility(mol/l): 0.000096
Class: Moderately soluble

SilicosIT
LogS: -2.08
Solubility(mg/ml): 1.980000
Solubility(mol/l): 0.008360
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.15
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.88
22221942

CC[C@@H](C(=O)Nc1ccc(c(c1)C(=O)[O-])O)C
Physiochemical Properties
Formula: C12H14NO4
Mol.Weight: 236.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 62.22
TPSA: 89.46

Lipophilicity
ILOGP: 1.81
XLOGP3: 3.02
WLOGP: 0.55

MLOGP:1.42
Silicos ITLogP: 1.28
Consensus LogP:1.62

Water solubility
ESOL
LogS: -3.14
Solubility(mg/ml): 0.172000
Solubility(mol/l): 0.000727
Class: Soluble

Ali
LogS: -4.56
Solubility(mg/ml): 0.006450
Solubility(mol/l): 0.000027
Class: Moderately soluble

SilicosIT
LogS: -2.43
Solubility(mg/ml): 0.874000
Solubility(mol/l): 0.003700
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.60
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.09
38011935

COC(=O)c1ccc(nn1)NCc1c[nH]nc1C
Physiochemical Properties
Formula: C11H13N5O2
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 64.22
TPSA: 92.79

Lipophilicity
ILOGP: 1.29
XLOGP3: 0.54
WLOGP: 0.56

MLOGP:0.37
Silicos ITLogP: 1.39
Consensus LogP:0.83

Water solubility
ESOL
LogS: -1.84
Solubility(mg/ml): 3.610000
Solubility(mol/l): 0.014600
Class: Very soluble

Ali
LogS: -2.06
Solubility(mg/ml): 2.150000
Solubility(mol/l): 0.008710
Class: Soluble

SilicosIT
LogS: -3.93
Solubility(mg/ml): 0.028800
Solubility(mol/l): 0.000116
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.42
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: 2.43
26511395

Nc1[nH]nc(c1Cc1ccccc1)c1ccccc1
Physiochemical Properties
Formula: C16H15N3
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: 2
MR: 77.88
TPSA: 54.70

Lipophilicity
ILOGP: 1.65
XLOGP3: 3.45
WLOGP: 3.26

MLOGP:2.94
Silicos ITLogP: 3.71
Consensus LogP:3.00

Water solubility
ESOL
LogS: -4.02
Solubility(mg/ml): 0.023600
Solubility(mol/l): 0.000095
Class: Moderately soluble

Ali
LogS: -4.28
Solubility(mg/ml): 0.013100
Solubility(mol/l): 0.000053
Class: Moderately soluble

SilicosIT
LogS: -6.32
Solubility(mg/ml): 0.000119
Solubility(mol/l): 0.000000
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.37
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: 2.69
55165798

CCOc1ncccc1NC(=O)c1n[nH]c(n1)N
Physiochemical Properties
Formula: C10H12N6O2
Mol.Weight: 248.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 3
MR: 64.10
TPSA: 118.81

Lipophilicity
ILOGP: 1.15
XLOGP3: 0.41
WLOGP: 0.25

MLOGP:-0.58
Silicos ITLogP: 0.21
Consensus LogP:0.29

Water solubility
ESOL
LogS: -1.76
Solubility(mg/ml): 4.320000
Solubility(mol/l): 0.017400
Class: Very soluble

Ali
LogS: -2.47
Solubility(mg/ml): 0.838000
Solubility(mol/l): 0.003380
Class: Soluble

SilicosIT
LogS: -3.19
Solubility(mg/ml): 0.161000
Solubility(mol/l): 0.000649
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.54
59371981

[O-]C1=NC(=NC(=O)C1)Nc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C11H8N5O2
Mol.Weight: 242.21
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.09
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 2
MR: 71.56
TPSA: 105.56

Lipophilicity
ILOGP: 0.71
XLOGP3: 0.69
WLOGP: 0.14

MLOGP:0.52
Silicos ITLogP: 1.90
Consensus LogP:0.79

Water solubility
ESOL
LogS: -2.01
Solubility(mg/ml): 2.340000
Solubility(mol/l): 0.009670
Class: Soluble

Ali
LogS: -2.48
Solubility(mg/ml): 0.795000
Solubility(mol/l): 0.003280
Class: Soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.084200
Solubility(mol/l): 0.000348
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.29
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.13
62318177

COc1ccccc1Cn1ccc(=O)c(c1C)O
Physiochemical Properties
Formula: C14H15NO3
Mol.Weight: 245.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.21
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 69.93
TPSA: 51.46

Lipophilicity
ILOGP: 2.41
XLOGP3: 1.97
WLOGP: 1.92

MLOGP:0.75
Silicos ITLogP: 2.42
Consensus LogP:1.89

Water solubility
ESOL
LogS: -2.90
Solubility(mg/ml): 0.311000
Solubility(mol/l): 0.001270
Class: Soluble

Ali
LogS: -2.68
Solubility(mg/ml): 0.517000
Solubility(mol/l): 0.002110
Class: Soluble

SilicosIT
LogS: -3.98
Solubility(mg/ml): 0.026000
Solubility(mol/l): 0.000106
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: -6.40
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.05
62620204

NC(=O)c1ccc2c(n1)c(Cl)ccc2Cl
Physiochemical Properties
Formula: C10H6Cl2N2O
Mol.Weight: 241.07
Heavy atoms: 15
Aromatic heavy atoms:10
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 59.86
TPSA: 55.98

Lipophilicity
ILOGP: 2.04
XLOGP3: 2.66
WLOGP: 2.64

MLOGP:2.04
Silicos ITLogP: 2.83
Consensus LogP:2.44

Water solubility
ESOL
LogS: -3.44
Solubility(mg/ml): 0.088000
Solubility(mol/l): 0.000365
Class: Soluble

Ali
LogS: -3.49
Solubility(mg/ml): 0.078500
Solubility(mol/l): 0.000326
Class: Soluble

SilicosIT
LogS: -4.53
Solubility(mg/ml): 0.007130
Solubility(mol/l): 0.000030
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: -5.88
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: 1.57
82329882

Cc1ccc(cc1Cl)Cc1[nH]nc(c1N)O
Physiochemical Properties
Formula: C11H12ClN3O
Mol.Weight: 237.69
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 64.44
TPSA: 74.93

Lipophilicity
ILOGP: 1.48
XLOGP3: 2.46
WLOGP: 2.26

MLOGP:1.82
Silicos ITLogP: 2.75
Consensus LogP:2.15

Water solubility
ESOL
LogS: -3.24
Solubility(mg/ml): 0.137000
Solubility(mol/l): 0.000575
Class: Soluble

Ali
LogS: -3.68
Solubility(mg/ml): 0.049900
Solubility(mol/l): 0.000210
Class: Soluble

SilicosIT
LogS: -4.23
Solubility(mg/ml): 0.013900
Solubility(mol/l): 0.000058
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.49
36901573

Clc1ccc(cc1)CCNCc1c[nH]nc1C
Physiochemical Properties
Formula: C13H16ClN3
Mol.Weight: 249.74
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 70.43
TPSA: 40.71

Lipophilicity
ILOGP: 2.34
XLOGP3: 2.57
WLOGP: 2.55

MLOGP:2.26
Silicos ITLogP: 3.88
Consensus LogP:2.72

Water solubility
ESOL
LogS: -3.16
Solubility(mg/ml): 0.174000
Solubility(mol/l): 0.000698
Class: Soluble

Ali
LogS: -3.07
Solubility(mg/ml): 0.211000
Solubility(mol/l): 0.000845
Class: Soluble

SilicosIT
LogS: -6.03
Solubility(mg/ml): 0.000235
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: -6.00
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.86
4234700

COc1cc(cc(c1OC)OC)c1[nH]nc(c1)N
Physiochemical Properties
Formula: C12H15N3O3
Mol.Weight: 249.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 67.90
TPSA: 82.39

Lipophilicity
ILOGP: 1.63
XLOGP3: 1.44
WLOGP: 1.69

MLOGP:0.44
Silicos ITLogP: 1.82
Consensus LogP:1.41

Water solubility
ESOL
LogS: -2.48
Solubility(mg/ml): 0.824000
Solubility(mol/l): 0.003300
Class: Soluble

Ali
LogS: -2.78
Solubility(mg/ml): 0.418000
Solubility(mol/l): 0.001680
Class: Soluble

SilicosIT
LogS: -3.78
Solubility(mg/ml): 0.041200
Solubility(mol/l): 0.000165
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: -6.80
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.45
8617764

CCc1c(Nc2ccccc2C)[nH]c(nc1=O)N
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 73.54
TPSA: 83.80

Lipophilicity
ILOGP: 1.71
XLOGP3: 1.62
WLOGP: 1.97

MLOGP:1.14
Silicos ITLogP: 2.37
Consensus LogP:1.76

Water solubility
ESOL
LogS: -2.67
Solubility(mg/ml): 0.522000
Solubility(mol/l): 0.002140
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.249000
Solubility(mol/l): 0.001020
Class: Soluble

SilicosIT
LogS: -4.96
Solubility(mg/ml): 0.002710
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.64
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: 2.64
35149185

NC(=O)[C@@H](Nc1[nH+]nc(c2c1cccc2)C)C
Physiochemical Properties
Formula: C12H15N4O
Mol.Weight: 231.27
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 67.23
TPSA: 82.15

Lipophilicity
ILOGP: 1.34
XLOGP3: 1.16
WLOGP: 0.45

MLOGP:1.04
Silicos ITLogP: 1.26
Consensus LogP:1.05

Water solubility
ESOL
LogS: -2.24
Solubility(mg/ml): 1.320000
Solubility(mol/l): 0.005730
Class: Soluble

Ali
LogS: -2.48
Solubility(mg/ml): 0.766000
Solubility(mol/l): 0.003310
Class: Soluble

SilicosIT
LogS: -3.80
Solubility(mg/ml): 0.036700
Solubility(mol/l): 0.000158
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.89
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58
49515353

Clc1cccc(c1)[C@@H](Nc1c[nH]nc1N)C
Physiochemical Properties
Formula: C11H13ClN4
Mol.Weight: 236.70
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 3
MR: 66.60
TPSA: 66.73

Lipophilicity
ILOGP: 1.39
XLOGP3: 2.38
WLOGP: 2.31

MLOGP:1.82
Silicos ITLogP: 2.14
Consensus LogP:2.01

Water solubility
ESOL
LogS: -3.12
Solubility(mg/ml): 0.181000
Solubility(mol/l): 0.000763
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.089500
Solubility(mol/l): 0.000378
Class: Soluble

SilicosIT
LogS: -4.50
Solubility(mg/ml): 0.007420
Solubility(mol/l): 0.000031
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: -6.05
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.47
82380734

[O-]C(=O)c1c[nH]c(n1)Oc1ccccc1
Physiochemical Properties
Formula: C10H7N2O3
Mol.Weight: 203.17
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 50.12
TPSA: 78.04

Lipophilicity
ILOGP: 1.10
XLOGP3: 1.78
WLOGP: 0.57

MLOGP:0.74
Silicos ITLogP: 1.44
Consensus LogP:1.13

Water solubility
ESOL
LogS: -2.57
Solubility(mg/ml): 0.552000
Solubility(mol/l): 0.002720
Class: Soluble

Ali
LogS: -3.04
Solubility(mg/ml): 0.187000
Solubility(mol/l): 0.000918
Class: Soluble

SilicosIT
LogS: -2.87
Solubility(mg/ml): 0.273000
Solubility(mol/l): 0.001340
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17
32533056

n1[nH]cc(c1)c1ccc(cc1)Cn1cncc1
Physiochemical Properties
Formula: C13H12N4
Mol.Weight: 224.26
Heavy atoms: 17
Aromatic heavy atoms:16
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 65.56
TPSA: 46.50

Lipophilicity
ILOGP: 1.32
XLOGP3: 1.53
WLOGP: 2.32

MLOGP:1.09
Silicos ITLogP: 2.40
Consensus LogP:1.73

Water solubility
ESOL
LogS: -2.69
Solubility(mg/ml): 0.455000
Solubility(mol/l): 0.002030
Class: Soluble

Ali
LogS: -2.12
Solubility(mg/ml): 1.720000
Solubility(mol/l): 0.007670
Class: Soluble

SilicosIT
LogS: -4.69
Solubility(mg/ml): 0.004540
Solubility(mol/l): 0.000020
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.82
49476025

O=C(Nc1c[nH]nc1C)CCc1ccccn1
Physiochemical Properties
Formula: C12H14N4O
Mol.Weight: 230.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 64.96
TPSA: 70.67

Lipophilicity
ILOGP: 1.38
XLOGP3: 0.65
WLOGP: 1.49

MLOGP:0.37
Silicos ITLogP: 2.24
Consensus LogP:1.23

Water solubility
ESOL
LogS: -1.83
Solubility(mg/ml): 3.440000
Solubility(mol/l): 0.014900
Class: Very soluble

Ali
LogS: -1.71
Solubility(mg/ml): 4.490000
Solubility(mol/l): 0.019500
Class: Very soluble

SilicosIT
LogS: -4.58
Solubility(mg/ml): 0.005990
Solubility(mol/l): 0.000026
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: -7.24
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.06
50408154

O=C(c1ccccc1O)NCc1cscn1
Physiochemical Properties
Formula: C11H10N2O2S
Mol.Weight: 234.27
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 61.62
TPSA: 90.46

Lipophilicity
ILOGP: 1.33
XLOGP3: 1.96
WLOGP: 1.63

MLOGP:0.38
Silicos ITLogP: 2.57
Consensus LogP:1.57

Water solubility
ESOL
LogS: -2.77
Solubility(mg/ml): 0.396000
Solubility(mol/l): 0.001690
Class: Soluble

Ali
LogS: -3.48
Solubility(mg/ml): 0.076700
Solubility(mol/l): 0.000328
Class: Soluble

SilicosIT
LogS: -3.65
Solubility(mg/ml): 0.052600
Solubility(mol/l): 0.000224
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.34
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
77373844

Nc1n[nH]c(c1c1ccccn1)c1ccccn1
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: 2
MR: 69.45
TPSA: 80.48

Lipophilicity
ILOGP: 1.67
XLOGP3: 1.09
WLOGP: 2.12

MLOGP:0.49
Silicos ITLogP: 2.27
Consensus LogP:1.53

Water solubility
ESOL
LogS: -2.56
Solubility(mg/ml): 0.647000
Solubility(mol/l): 0.002730
Class: Soluble

Ali
LogS: -2.37
Solubility(mg/ml): 1.010000
Solubility(mol/l): 0.004240
Class: Soluble

SilicosIT
LogS: -5.17
Solubility(mg/ml): 0.001600
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.97
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.71
312064

O=C(c1ccc(c(c1)O)N)c1ccc(c(c1)O)N
Physiochemical Properties
Formula: C13H12N2O3
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 4
MR: 69.17
TPSA: 109.57

Lipophilicity
ILOGP: 0.33
XLOGP3: 1.19
WLOGP: 1.51

MLOGP:0.58
Silicos ITLogP: 0.95
Consensus LogP:0.91

Water solubility
ESOL
LogS: -2.47
Solubility(mg/ml): 0.837000
Solubility(mol/l): 0.003420
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.200000
Solubility(mol/l): 0.000818
Class: Soluble

SilicosIT
LogS: -3.00
Solubility(mg/ml): 0.243000
Solubility(mol/l): 0.000995
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: -6.95
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 1.61
38012131

O=C(NCc1c[nH]nc1C)CNc1ccccc1
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 69.96
TPSA: 69.81

Lipophilicity
ILOGP: 1.38
XLOGP3: 1.44
WLOGP: 1.10

MLOGP:0.64
Silicos ITLogP: 2.00
Consensus LogP:1.31

Water solubility
ESOL
LogS: -2.32
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.004810
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.752000
Solubility(mol/l): 0.003080
Class: Soluble

SilicosIT
LogS: -5.01
Solubility(mg/ml): 0.002400
Solubility(mol/l): 0.000010
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: 1.94
77416883

COc1ccc(cc1Cc1c(N)[nH]nc1O)CC
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 70.73
TPSA: 84.16

Lipophilicity
ILOGP: 1.55
XLOGP3: 2.54
WLOGP: 1.87

MLOGP:1.67
Silicos ITLogP: 2.49
Consensus LogP:2.02

Water solubility
ESOL
LogS: -3.16
Solubility(mg/ml): 0.170000
Solubility(mol/l): 0.000689
Class: Soluble

Ali
LogS: -3.95
Solubility(mg/ml): 0.027500
Solubility(mol/l): 0.000111
Class: Soluble

SilicosIT
LogS: -4.15
Solubility(mg/ml): 0.017500
Solubility(mol/l): 0.000071
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: -6.01
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: 2.62
42517569

CC(N(c1c[nH+][nH]c1N)Cc1cccs1)C
Physiochemical Properties
Formula: C11H17N4S
Mol.Weight: 237.34
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 0
H-bond donors: 3
MR: 70.07
TPSA: 87.43

Lipophilicity
ILOGP: 1.70
XLOGP3: 2.00
WLOGP: 1.74

MLOGP:1.31
Silicos ITLogP: 2.42
Consensus LogP:1.83

Water solubility
ESOL
LogS: -2.77
Solubility(mg/ml): 0.403000
Solubility(mol/l): 0.001700
Class: Soluble

Ali
LogS: -3.46
Solubility(mg/ml): 0.081800
Solubility(mol/l): 0.000345
Class: Soluble

SilicosIT
LogS: -3.23
Solubility(mg/ml): 0.138000
Solubility(mol/l): 0.000583
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: -6.33
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
82973025

[O-]C(=O)[C@H](c1ccccc1n1cncc1)[NH3+]
Physiochemical Properties
Formula: C11H11N3O2
Mol.Weight: 217.22
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 57.13
TPSA: 85.59

Lipophilicity
ILOGP: 1.08
XLOGP3: -1.95
WLOGP: -1.42

MLOGP:-3.59
Silicos ITLogP: 0.17
Consensus LogP:-1.14

Water solubility
ESOL
LogS: -0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.538000
Class: Very soluble

Ali
LogS: 0.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.730000
Class: Highly soluble

SilicosIT
LogS: -2.00
Solubility(mg/ml): 2.180000
Solubility(mol/l): 0.010000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.01
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: 2.40
26511583

Fc1ccc(cc1)c1c(N)[nH]nc1c1ccco1
Physiochemical Properties
Formula: C13H10FN3O
Mol.Weight: 243.24
Heavy atoms: 18
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 66.09
TPSA: 67.84

Lipophilicity
ILOGP: 1.68
XLOGP3: 2.36
WLOGP: 3.49

MLOGP:1.76
Silicos ITLogP: 3.16
Consensus LogP:2.49

Water solubility
ESOL
LogS: -3.36
Solubility(mg/ml): 0.106000
Solubility(mol/l): 0.000436
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.091500
Solubility(mol/l): 0.000376
Class: Soluble

SilicosIT
LogS: -5.41
Solubility(mg/ml): 0.000946
Solubility(mol/l): 0.000004
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: -6.11
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: 2.86
21964796

O=C(C1CCC1)Nc1ccc(c(c1)C(=O)[O-])O
Physiochemical Properties
Formula: C12H12NO4
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 60.10
TPSA: 89.46

Lipophilicity
ILOGP: 1.19
XLOGP3: 2.62
WLOGP: 0.30

MLOGP:1.03
Silicos ITLogP: 1.12
Consensus LogP:1.25

Water solubility
ESOL
LogS: -2.94
Solubility(mg/ml): 0.269000
Solubility(mol/l): 0.001150
Class: Soluble

Ali
LogS: -4.15
Solubility(mg/ml): 0.016600
Solubility(mol/l): 0.000071
Class: Moderately soluble

SilicosIT
LogS: -2.08
Solubility(mg/ml): 1.940000
Solubility(mol/l): 0.008280
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: -5.87
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.64
39105124

Cc1ccc(cc1)C(=[NH2+])Nc1[n-]nnn1
Physiochemical Properties
Formula: C9H10N6
Mol.Weight: 202.22
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.11
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 56.17
TPSA: 89.18

Lipophilicity
ILOGP: 0.56
XLOGP3: 1.17
WLOGP: -1.44

MLOGP:1.79
Silicos ITLogP: 1.17
Consensus LogP:0.65

Water solubility
ESOL
LogS: -2.18
Solubility(mg/ml): 1.350000
Solubility(mol/l): 0.006680
Class: Soluble

Ali
LogS: -2.64
Solubility(mg/ml): 0.465000
Solubility(mol/l): 0.002300
Class: Soluble

SilicosIT
LogS: -3.54
Solubility(mg/ml): 0.057700
Solubility(mol/l): 0.000285
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.70
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.07
82461268

CCCn1nc(cc(c1=O)CO)c1ccccc1
Physiochemical Properties
Formula: C14H16N2O2
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 70.94
TPSA: 55.12

Lipophilicity
ILOGP: 2.47
XLOGP3: 2.01
WLOGP: 1.66

MLOGP:1.83
Silicos ITLogP: 2.58
Consensus LogP:2.11

Water solubility
ESOL
LogS: -2.85
Solubility(mg/ml): 0.345000
Solubility(mol/l): 0.001410
Class: Soluble

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

SilicosIT
LogS: -4.28
Solubility(mg/ml): 0.012700
Solubility(mol/l): 0.000052
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.36
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: 2.62
38011967

Cc1n[nH]cc1CNc1ccc2c(n1)cccc2
Physiochemical Properties
Formula: C14H14N4
Mol.Weight: 238.29
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.14
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 72.65
TPSA: 53.60

Lipophilicity
ILOGP: 1.77
XLOGP3: 2.70
WLOGP: 2.54

MLOGP:1.89
Silicos ITLogP: 3.04
Consensus LogP:2.39

Water solubility
ESOL
LogS: -3.44
Solubility(mg/ml): 0.087100
Solubility(mol/l): 0.000366
Class: Soluble

Ali
LogS: -3.48
Solubility(mg/ml): 0.079200
Solubility(mol/l): 0.000332
Class: Soluble

SilicosIT
LogS: -5.91
Solubility(mg/ml): 0.000296
Solubility(mol/l): 0.000001
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.12
62252663

CN(c1nccnc1C(=[NH2+])N)Cc1[nH+]ccn1C
Physiochemical Properties
Formula: C11H17N7
Mol.Weight: 247.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 70.60
TPSA: 99.70

Lipophilicity
ILOGP: 1.17
XLOGP3: -0.84
WLOGP: -2.42

MLOGP:-0.85
Silicos ITLogP: -0.36
Consensus LogP:-0.66

Water solubility
ESOL
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.092800
Class: Very soluble

Ali
LogS: -0.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.169000
Class: Very soluble

SilicosIT
LogS: -2.44
Solubility(mg/ml): 0.902000
Solubility(mol/l): 0.003650
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: -8.40
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.84
74432848

COc1ccc(cc1C(=O)[C@@H](CC(=O)[O-])N)C
Physiochemical Properties
Formula: C12H14NO4
Mol.Weight: 236.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 60.25
TPSA: 92.45

Lipophilicity
ILOGP: 1.73
XLOGP3: -1.72
WLOGP: -0.35

MLOGP:0.48
Silicos ITLogP: 1.36
Consensus LogP:0.30

Water solubility
ESOL
LogS: -0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.704000
Class: Very soluble

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

SilicosIT
LogS: -2.34
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004610
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.96
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: 2.29
49476659

O=C(Nc1c[nH]nc1C)C[C@H](c1ccccc1)C
Physiochemical Properties
Formula: C14H17N3O
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 71.97
TPSA: 57.78

Lipophilicity
ILOGP: 1.50
XLOGP3: 2.01
WLOGP: 2.66

MLOGP:1.74
Silicos ITLogP: 2.98
Consensus LogP:2.18

Water solubility
ESOL
LogS: -2.74
Solubility(mg/ml): 0.446000
Solubility(mol/l): 0.001830
Class: Soluble

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

SilicosIT
LogS: -4.99
Solubility(mg/ml): 0.002510
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.36
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: 2.40
82365515

[O-]C(=O)C[C@H]1CCCCN1c1cccc[nH+]1
Physiochemical Properties
Formula: C12H16N2O2
Mol.Weight: 220.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 64.02
TPSA: 57.51

Lipophilicity
ILOGP: 1.78
XLOGP3: 1.72
WLOGP: -0.38

MLOGP:1.41
Silicos ITLogP: 1.31
Consensus LogP:1.17

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 0.942000
Solubility(mol/l): 0.004280
Class: Soluble

Ali
LogS: -2.54
Solubility(mg/ml): 0.630000
Solubility(mol/l): 0.002860
Class: Soluble

SilicosIT
LogS: -2.31
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004950
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.42
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: 2.39
19838986

O=C(c1ccccc1O)NCCc1ccccn1
Physiochemical Properties
Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 68.55
TPSA: 62.22

Lipophilicity
ILOGP: 1.91
XLOGP3: 2.32
WLOGP: 1.76

MLOGP:1.15
Silicos ITLogP: 2.29
Consensus LogP:1.89

Water solubility
ESOL
LogS: -2.97
Solubility(mg/ml): 0.261000
Solubility(mol/l): 0.001080
Class: Soluble

Ali
LogS: -3.27
Solubility(mg/ml): 0.132000
Solubility(mol/l): 0.000543
Class: Soluble

SilicosIT
LogS: -4.78
Solubility(mg/ml): 0.003990
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.13
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.68
77426789

COc1cc(OC)ccc1Cc1c(N)[nH]nc1O
Physiochemical Properties
Formula: C12H15N3O3
Mol.Weight: 249.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 3
MR: 67.45
TPSA: 93.39

Lipophilicity
ILOGP: 1.45
XLOGP3: 1.71
WLOGP: 1.31

MLOGP:0.85
Silicos ITLogP: 1.67
Consensus LogP:1.40

Water solubility
ESOL
LogS: -2.65
Solubility(mg/ml): 0.557000
Solubility(mol/l): 0.002230
Class: Soluble

Ali
LogS: -3.29
Solubility(mg/ml): 0.129000
Solubility(mol/l): 0.000517
Class: Soluble

SilicosIT
LogS: -3.48
Solubility(mg/ml): 0.081800
Solubility(mol/l): 0.000328
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.61
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: 2.53
96894407

[O-]C(=O)C1(CCC1)c1ccc2c(n1)c(O)ccc2
Physiochemical Properties
Formula: C14H12NO3
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.29
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 65.56
TPSA: 73.25

Lipophilicity
ILOGP: 2.02
XLOGP3: 2.31
WLOGP: 1.11

MLOGP:1.60
Silicos ITLogP: 2.51
Consensus LogP:1.91

Water solubility
ESOL
LogS: -3.08
Solubility(mg/ml): 0.203000
Solubility(mol/l): 0.000839
Class: Soluble

Ali
LogS: -3.49
Solubility(mg/ml): 0.079000
Solubility(mol/l): 0.000326
Class: Soluble

SilicosIT
LogS: -3.60
Solubility(mg/ml): 0.060400
Solubility(mol/l): 0.000249
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: -6.14
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00
76161721

[NH3+][C@H](C(=O)[O-])Cc1oc2c(n1)cc(cc2)C(=O)[O-]
Physiochemical Properties
Formula: C11H9N2O5
Mol.Weight: 249.20
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 57.40
TPSA: 133.93

Lipophilicity
ILOGP: 0.67
XLOGP3: -2.01
WLOGP: -2.91

MLOGP:-3.90
Silicos ITLogP: 0.32
Consensus LogP:-1.57

Water solubility
ESOL
LogS: -0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.596000
Class: Very soluble

Ali
LogS: -0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.527000
Class: Very soluble

SilicosIT
LogS: -1.76
Solubility(mg/ml): 4.310000
Solubility(mol/l): 0.017300
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.25
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.95
82769257

COc1ccc(c2c1nc(cc2C)C(=O)N)OC
Physiochemical Properties
Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 67.79
TPSA: 74.44

Lipophilicity
ILOGP: 2.33
XLOGP3: 1.71
WLOGP: 1.66

MLOGP:0.63
Silicos ITLogP: 2.09
Consensus LogP:1.68

Water solubility
ESOL
LogS: -2.66
Solubility(mg/ml): 0.542000
Solubility(mol/l): 0.002200
Class: Soluble

Ali
LogS: -2.89
Solubility(mg/ml): 0.318000
Solubility(mol/l): 0.001290
Class: Soluble

SilicosIT
LogS: -3.94
Solubility(mg/ml): 0.028300
Solubility(mol/l): 0.000115
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: -6.59
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: 2.09
96100773

CCc1n[nH]c(c1c1ccc2c(c1)OCO2)N
Physiochemical Properties
Formula: C12H13N3O2
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 64.26
TPSA: 73.16

Lipophilicity
ILOGP: 1.61
XLOGP3: 2.14
WLOGP: 1.96

MLOGP:1.39
Silicos ITLogP: 2.53
Consensus LogP:1.93

Water solubility
ESOL
LogS: -2.97
Solubility(mg/ml): 0.248000
Solubility(mol/l): 0.001070
Class: Soluble

Ali
LogS: -3.31
Solubility(mg/ml): 0.114000
Solubility(mol/l): 0.000492
Class: Soluble

SilicosIT
LogS: -3.95
Solubility(mg/ml): 0.026200
Solubility(mol/l): 0.000113
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.19
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: 2.66
22009900

Clc1ccc(c(c1)Cl)c1c(N)[nH]nc1C
Physiochemical Properties
Formula: C10H9Cl2N3
Mol.Weight: 242.10
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 2
MR: 63.41
TPSA: 54.70

Lipophilicity
ILOGP: 1.60
XLOGP3: 3.15
WLOGP: 3.28

MLOGP:2.67
Silicos ITLogP: 3.53
Consensus LogP:2.85

Water solubility
ESOL
LogS: -3.80
Solubility(mg/ml): 0.038200
Solubility(mol/l): 0.000158
Class: Soluble

Ali
LogS: -3.97
Solubility(mg/ml): 0.026000
Solubility(mol/l): 0.000107
Class: Soluble

SilicosIT
LogS: -5.02
Solubility(mg/ml): 0.002320
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 2.36
36935285

C[C@@H]1C[C@H]1c1n[nH]c(c1c1ccccc1C)N
Physiochemical Properties
Formula: C14H17N3
Mol.Weight: 227.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 70.67
TPSA: 54.70

Lipophilicity
ILOGP: 1.79
XLOGP3: 2.87
WLOGP: 3.10

MLOGP:2.67
Silicos ITLogP: 3.31
Consensus LogP:2.75

Water solubility
ESOL
LogS: -3.40
Solubility(mg/ml): 0.089600
Solubility(mol/l): 0.000394
Class: Soluble

Ali
LogS: -3.68
Solubility(mg/ml): 0.047700
Solubility(mol/l): 0.000210
Class: Soluble

SilicosIT
LogS: -4.54
Solubility(mg/ml): 0.006500
Solubility(mol/l): 0.000029
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: -5.65
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.40
40821592

O=C(C(C)C)Nc1cccnc1n1cncn1
Physiochemical Properties
Formula: C11H13N5O
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 63.08
TPSA: 72.70

Lipophilicity
ILOGP: 1.83
XLOGP3: 1.14
WLOGP: 1.07

MLOGP:0.76
Silicos ITLogP: 0.50
Consensus LogP:1.06

Water solubility
ESOL
LogS: -2.21
Solubility(mg/ml): 1.440000
Solubility(mol/l): 0.006210
Class: Soluble

Ali
LogS: -2.26
Solubility(mg/ml): 1.270000
Solubility(mol/l): 0.005480
Class: Soluble

SilicosIT
LogS: -3.01
Solubility(mg/ml): 0.224000
Solubility(mol/l): 0.000971
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: 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: 2.43
72450882

Clc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)N
Physiochemical Properties
Formula: C12H9ClN2O2
Mol.Weight: 248.67
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 65.60
TPSA: 75.95

Lipophilicity
ILOGP: 2.01
XLOGP3: 2.11
WLOGP: 1.79

MLOGP:1.62
Silicos ITLogP: 2.88
Consensus LogP:2.08

Water solubility
ESOL
LogS: -3.10
Solubility(mg/ml): 0.197000
Solubility(mol/l): 0.000792
Class: Soluble

Ali
LogS: -3.34
Solubility(mg/ml): 0.115000
Solubility(mol/l): 0.000462
Class: Soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.005440
Solubility(mol/l): 0.000022
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09
83361766

[O-]C(=O)c1cc(CNc2[n-]nnn2)ccc1O
Physiochemical Properties
Formula: C9H7N5O3
Mol.Weight: 233.18
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.11
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 2
MR: 53.98
TPSA: 123.95

Lipophilicity
ILOGP: 0.38
XLOGP3: 1.08
WLOGP: -1.83

MLOGP:0.47
Silicos ITLogP: -0.04
Consensus LogP:0.01

Water solubility
ESOL
LogS: -2.18
Solubility(mg/ml): 1.540000
Solubility(mol/l): 0.006590
Class: Soluble

Ali
LogS: -3.27
Solubility(mg/ml): 0.124000
Solubility(mol/l): 0.000531
Class: Soluble

SilicosIT
LogS: -2.27
Solubility(mg/ml): 1.250000
Solubility(mol/l): 0.005370
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: -6.96
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.90
83620004

COc1c(O)ccc2c1[C@@H]([NH2+]CC2)c1ccco1
Physiochemical Properties
Formula: C14H16NO3
Mol.Weight: 246.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 72.01
TPSA: 59.21

Lipophilicity
ILOGP: 2.43
XLOGP3: 1.74
WLOGP: 0.50

MLOGP:-2.82
Silicos ITLogP: 2.46
Consensus LogP:0.86

Water solubility
ESOL
LogS: -2.78
Solubility(mg/ml): 0.406000
Solubility(mol/l): 0.001650
Class: Soluble

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

SilicosIT
LogS: -4.34
Solubility(mg/ml): 0.011300
Solubility(mol/l): 0.000046
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: -6.57
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.14
19952089

Nc1ccc(c[nH+]1)Nc1ccc(c(c1)C(=O)[O-])O
Physiochemical Properties
Formula: C12H11N3O3
Mol.Weight: 245.23
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 4
MR: 66.12
TPSA: 112.55

Lipophilicity
ILOGP: 0.66
XLOGP3: 1.77
WLOGP: -0.10

MLOGP:-0.52
Silicos ITLogP: 0.35
Consensus LogP:0.43

Water solubility
ESOL
LogS: -2.77
Solubility(mg/ml): 0.416000
Solubility(mol/l): 0.001690
Class: Soluble

Ali
LogS: -3.75
Solubility(mg/ml): 0.043500
Solubility(mol/l): 0.000177
Class: Soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.224000
Solubility(mol/l): 0.000912
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.27
21965102

C[C@@H]1C[C@@H]1C(=O)Nc1ccc(c(c1)C(=O)[O-])O
Physiochemical Properties
Formula: C12H12NO4
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 60.10
TPSA: 89.46

Lipophilicity
ILOGP: 1.45
XLOGP3: 2.51
WLOGP: 0.16

MLOGP:1.03
Silicos ITLogP: 0.95
Consensus LogP:1.22

Water solubility
ESOL
LogS: -2.87
Solubility(mg/ml): 0.315000
Solubility(mol/l): 0.001350
Class: Soluble

Ali
LogS: -4.03
Solubility(mg/ml): 0.021600
Solubility(mol/l): 0.000092
Class: Moderately soluble

SilicosIT
LogS: -1.96
Solubility(mg/ml): 2.570000
Solubility(mol/l): 0.011000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.95
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.31
50699742

Nc1ccc(nn1)C(=O)Nc1ccc(cc1C)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: 65.57
TPSA: 80.90

Lipophilicity
ILOGP: 2.06
XLOGP3: 1.13
WLOGP: 2.00

MLOGP:1.68
Silicos ITLogP: 1.69
Consensus LogP:1.71

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 1.040000
Solubility(mol/l): 0.004230
Class: Soluble

Ali
LogS: -2.42
Solubility(mg/ml): 0.930000
Solubility(mol/l): 0.003780
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: -7.00
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01
75908280

O=C(c1nncn1Cc1ccccc1)NC1CC1
Physiochemical Properties
Formula: C13H14N4O
Mol.Weight: 242.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 66.27
TPSA: 59.81

Lipophilicity
ILOGP: 2.25
XLOGP3: 1.19
WLOGP: 1.16

MLOGP:1.05
Silicos ITLogP: 1.33
Consensus LogP:1.40

Water solubility
ESOL
LogS: -2.21
Solubility(mg/ml): 1.480000
Solubility(mol/l): 0.006110
Class: Soluble

Ali
LogS: -2.04
Solubility(mg/ml): 2.200000
Solubility(mol/l): 0.009080
Class: Soluble

SilicosIT
LogS: -3.57
Solubility(mg/ml): 0.065800
Solubility(mol/l): 0.000272
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: -6.93
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.10
82769236

COc1ccc2c(c1)nc(cc2C)C(=O)N
Physiochemical Properties
Formula: C12H12N2O2
Mol.Weight: 216.24
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 61.30
TPSA: 65.21

Lipophilicity
ILOGP: 2.17
XLOGP3: 1.74
WLOGP: 1.65

MLOGP:0.92
Silicos ITLogP: 2.05
Consensus LogP:1.71

Water solubility
ESOL
LogS: -2.61
Solubility(mg/ml): 0.534000
Solubility(mol/l): 0.002470
Class: Soluble

Ali
LogS: -2.73
Solubility(mg/ml): 0.406000
Solubility(mol/l): 0.001880
Class: Soluble

SilicosIT
LogS: -3.81
Solubility(mg/ml): 0.033300
Solubility(mol/l): 0.000154
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: -6.38
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.63
20353876

Cn1ncc(c1)CNc1ccc(c(c1)C(=O)[O-])O
Physiochemical Properties
Formula: C12H12N3O3
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 64.32
TPSA: 90.21

Lipophilicity
ILOGP: 1.47
XLOGP3: 1.43
WLOGP: -0.24

MLOGP:-0.61
Silicos ITLogP: 0.42
Consensus LogP:0.49

Water solubility
ESOL
LogS: -2.46
Solubility(mg/ml): 0.862000
Solubility(mol/l): 0.003500
Class: Soluble

Ali
LogS: -2.93
Solubility(mg/ml): 0.290000
Solubility(mol/l): 0.001180
Class: Soluble

SilicosIT
LogS: -2.58
Solubility(mg/ml): 0.654000
Solubility(mol/l): 0.002650
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.79
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.90
76170808

C[NH2+][C@H](C(=O)[O-])Cc1nncn1c1ccccc1
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 64.63
TPSA: 87.45

Lipophilicity
ILOGP: 1.65
XLOGP3: -1.70
WLOGP: -1.88

MLOGP:-2.91
Silicos ITLogP: 0.42
Consensus LogP:-0.88

Water solubility
ESOL
LogS: -0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.382000
Class: Very soluble

Ali
LogS: 0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.380000
Class: Highly soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.01
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: 2.88
82765946

[O-]C(=O)CN(c1nccc2c1cc(F)cc2)C
Physiochemical Properties
Formula: C12H10FN2O2
Mol.Weight: 233.22
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 60.54
TPSA: 56.26

Lipophilicity
ILOGP: 1.72
XLOGP3: 2.25
WLOGP: 0.98

MLOGP:1.87
Silicos ITLogP: 1.69
Consensus LogP:1.70

Water solubility
ESOL
LogS: -2.94
Solubility(mg/ml): 0.267000
Solubility(mol/l): 0.001150
Class: Soluble

Ali
LogS: -3.07
Solubility(mg/ml): 0.200000
Solubility(mol/l): 0.000856
Class: Soluble

SilicosIT
LogS: -3.49
Solubility(mg/ml): 0.075600
Solubility(mol/l): 0.000324
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: -6.13
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96
8701439

CCCc1n[nH]c(c1c1ccc(cc1)F)N
Physiochemical Properties
Formula: C12H14FN3
Mol.Weight: 219.26
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 62.97
TPSA: 54.70

Lipophilicity
ILOGP: 1.75
XLOGP3: 2.78
WLOGP: 3.18

MLOGP:2.54
Silicos ITLogP: 3.37
Consensus LogP:2.72

Water solubility
ESOL
LogS: -3.26
Solubility(mg/ml): 0.120000
Solubility(mol/l): 0.000548
Class: Soluble

Ali
LogS: -3.58
Solubility(mg/ml): 0.057000
Solubility(mol/l): 0.000260
Class: Soluble

SilicosIT
LogS: -4.88
Solubility(mg/ml): 0.002910
Solubility(mol/l): 0.000013
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.66
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.49
36056163

O=c1nc(N)n(nc1[C@H]([NH3+])C)Cc1ccccc1
Physiochemical Properties
Formula: C12H16N5O
Mol.Weight: 246.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 70.18
TPSA: 101.44

Lipophilicity
ILOGP: 1.50
XLOGP3: 0.47
WLOGP: -0.74

MLOGP:-2.95
Silicos ITLogP: 0.41
Consensus LogP:-0.26

Water solubility
ESOL
LogS: -1.96
Solubility(mg/ml): 2.710000
Solubility(mol/l): 0.011000
Class: Very soluble

Ali
LogS: -2.17
Solubility(mg/ml): 1.670000
Solubility(mol/l): 0.006770
Class: Soluble

SilicosIT
LogS: -3.01
Solubility(mg/ml): 0.242000
Solubility(mol/l): 0.000982
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.47
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.28
19838190

COC[C@@H](NC(=O)c1cc(C)ccc1O)C
Physiochemical Properties
Formula: C12H17NO3
Mol.Weight: 223.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 61.93
TPSA: 58.56

Lipophilicity
ILOGP: 2.56
XLOGP3: 2.82
WLOGP: 1.47

MLOGP:1.26
Silicos ITLogP: 1.86
Consensus LogP:1.99

Water solubility
ESOL
LogS: -2.95
Solubility(mg/ml): 0.251000
Solubility(mol/l): 0.001130
Class: Soluble

Ali
LogS: -3.71
Solubility(mg/ml): 0.043800
Solubility(mol/l): 0.000196
Class: Soluble

SilicosIT
LogS: -3.19
Solubility(mg/ml): 0.145000
Solubility(mol/l): 0.000652
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.66
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.08
71793104

C=CCn1c(SC[C@@H]2COCC2)nnc1N
Physiochemical Properties
Formula: C10H16N4OS
Mol.Weight: 240.33
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 64.75
TPSA: 91.26

Lipophilicity
ILOGP: 2.03
XLOGP3: 0.91
WLOGP: 1.18

MLOGP:0.73
Silicos ITLogP: 1.07
Consensus LogP:1.19

Water solubility
ESOL
LogS: -1.80
Solubility(mg/ml): 3.770000
Solubility(mol/l): 0.015700
Class: Very soluble

Ali
LogS: -2.41
Solubility(mg/ml): 0.931000
Solubility(mol/l): 0.003870
Class: Soluble

SilicosIT
LogS: -1.67
Solubility(mg/ml): 5.130000
Solubility(mol/l): 0.021300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.12
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: 3.54
83376386

N#Cc1cccc(c1)CNC(=O)C[C@H](C(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 62.15
TPSA: 120.66

Lipophilicity
ILOGP: 1.18
XLOGP3: -2.90
WLOGP: -2.23

MLOGP:-3.96
Silicos ITLogP: 0.46
Consensus LogP:-1.49

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

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

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

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.87
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21
462059

Clc1cccc(c1)C(=O)n1cnnc1N
Physiochemical Properties
Formula: C9H7ClN4O
Mol.Weight: 222.63
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 55.61
TPSA: 73.80

Lipophilicity
ILOGP: 1.28
XLOGP3: 1.80
WLOGP: 1.21

MLOGP:1.55
Silicos ITLogP: 0.75
Consensus LogP:1.32

Water solubility
ESOL
LogS: -2.76
Solubility(mg/ml): 0.382000
Solubility(mol/l): 0.001720
Class: Soluble

Ali
LogS: -2.97
Solubility(mg/ml): 0.239000
Solubility(mol/l): 0.001070
Class: Soluble

SilicosIT
LogS: -2.77
Solubility(mg/ml): 0.380000
Solubility(mol/l): 0.001710
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: -6.38
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.62
2326910

CCOC(=O)c1cnc2n(c1N)ncc2C(=O)N
Physiochemical Properties
Formula: C10H11N5O3
Mol.Weight: 249.23
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 61.57
TPSA: 125.60

Lipophilicity
ILOGP: 1.08
XLOGP3: -0.37
WLOGP: -0.40

MLOGP:0.05
Silicos ITLogP: -0.94
Consensus LogP:-0.11

Water solubility
ESOL
LogS: -1.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.055200
Class: Very soluble

Ali
LogS: -1.80
Solubility(mg/ml): 3.910000
Solubility(mol/l): 0.015700
Class: Very soluble

SilicosIT
LogS: -1.43
Solubility(mg/ml): 9.240000
Solubility(mol/l): 0.037100
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.08
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: 2.38
38011951

Clc1ccc(nn1)NCc1c[nH]nc1C
Physiochemical Properties
Formula: C9H10ClN5
Mol.Weight: 223.66
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 57.95
TPSA: 66.49

Lipophilicity
ILOGP: 1.44
XLOGP3: 1.31
WLOGP: 1.43

MLOGP:0.96
Silicos ITLogP: 2.14
Consensus LogP:1.46

Water solubility
ESOL
LogS: -2.40
Solubility(mg/ml): 0.897000
Solubility(mol/l): 0.004010
Class: Soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004930
Class: Soluble

SilicosIT
LogS: -4.47
Solubility(mg/ml): 0.007490
Solubility(mol/l): 0.000034
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.32
38011977

N#Cc1cccnc1NCc1c[nH]nc1C
Physiochemical Properties
Formula: C11H11N5
Mol.Weight: 213.24
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 59.86
TPSA: 77.39

Lipophilicity
ILOGP: 1.28
XLOGP3: 1.63
WLOGP: 1.25

MLOGP:0.09
Silicos ITLogP: 2.00
Consensus LogP:1.25

Water solubility
ESOL
LogS: -2.50
Solubility(mg/ml): 0.675000
Solubility(mol/l): 0.003160
Class: Soluble

Ali
LogS: -2.87
Solubility(mg/ml): 0.289000
Solubility(mol/l): 0.001360
Class: Soluble

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.010300
Solubility(mol/l): 0.000048
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: -6.44
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: 2.18
42358956

Nc1cc(F)c(c(c1)F)NCc1c[nH]nc1C
Physiochemical Properties
Formula: C11H12F2N4
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 61.67
TPSA: 66.73

Lipophilicity
ILOGP: 1.33
XLOGP3: 1.61
WLOGP: 2.70

MLOGP:1.68
Silicos ITLogP: 2.65
Consensus LogP:1.99

Water solubility
ESOL
LogS: -2.61
Solubility(mg/ml): 0.582000
Solubility(mol/l): 0.002440
Class: Soluble

Ali
LogS: -2.62
Solubility(mg/ml): 0.567000
Solubility(mol/l): 0.002380
Class: Soluble

SilicosIT
LogS: -4.80
Solubility(mg/ml): 0.003750
Solubility(mol/l): 0.000016
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: -6.61
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.96
49551354

C[C@@H]1CCc2c(C1)cc(c(=O)[nH]2)C(=O)N
Physiochemical Properties
Formula: C11H14N2O2
Mol.Weight: 206.24
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 57.40
TPSA: 75.95

Lipophilicity
ILOGP: 1.12
XLOGP3: 0.85
WLOGP: 0.60

MLOGP:1.04
Silicos ITLogP: 2.10
Consensus LogP:1.14

Water solubility
ESOL
LogS: -1.88
Solubility(mg/ml): 2.690000
Solubility(mol/l): 0.013100
Class: Very soluble

Ali
LogS: -2.03
Solubility(mg/ml): 1.930000
Solubility(mol/l): 0.009370
Class: Soluble

SilicosIT
LogS: -2.79
Solubility(mg/ml): 0.331000
Solubility(mol/l): 0.001610
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.95
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: 2.73