ADME PROPERTIES of CD40 ligands
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ZINC ID           RADAR PROPERTIES
63887176

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

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

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

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

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

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

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

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

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
63784929

Nc1ccc(cc1)[C@H]1[NH+]=c2c(=[NH+]1)cccn2
Physiochemical Properties
Formula: C12H12N4
Mol.Weight: 212.25
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 3
MR: 68.82
TPSA: 66.85

Lipophilicity
ILOGP: 1.34
XLOGP3: 0.31
WLOGP: -4.30

MLOGP:1.76
Silicos ITLogP: 2.88
Consensus LogP:0.40

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

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

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

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.37
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.73
63784927

Nc1ccc(cc1)[C@@H]1[NH+]=c2c(=[NH+]1)cccn2
Physiochemical Properties
Formula: C12H12N4
Mol.Weight: 212.25
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 3
MR: 68.82
TPSA: 66.85

Lipophilicity
ILOGP: 1.30
XLOGP3: 0.31
WLOGP: -4.30

MLOGP:1.76
Silicos ITLogP: 2.88
Consensus LogP:0.39

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

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

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

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.37
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.73
49476481

O=C(Nc1c[nH]nc1C)Cc1ccc(cc1)Cl
Physiochemical Properties
Formula: C12H12ClN3O
Mol.Weight: 249.70
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 67.36
TPSA: 57.78

Lipophilicity
ILOGP: 1.54
XLOGP3: 2.01
WLOGP: 2.36

MLOGP:1.74
Silicos ITLogP: 3.06
Consensus LogP:2.14

Water solubility
ESOL
LogS: -2.87
Solubility(mg/ml): 0.337000
Solubility(mol/l): 0.001350
Class: Soluble

Ali
LogS: -2.85
Solubility(mg/ml): 0.352000
Solubility(mol/l): 0.001410
Class: Soluble

SilicosIT
LogS: -5.17
Solubility(mg/ml): 0.001700
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: 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: 1.90
83375002

NC(=O)C[C@@H](c1nnc(o1)c1cccc(c1)C)[NH3+]
Physiochemical Properties
Formula: C12H15N4O2
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 66.15
TPSA: 109.65

Lipophilicity
ILOGP: 1.88
XLOGP3: -0.45
WLOGP: -0.12

MLOGP:-3.31
Silicos ITLogP: 1.16
Consensus LogP:-0.17

Water solubility
ESOL
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.052700
Class: Very soluble

Ali
LogS: -1.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.041000
Class: Very soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.085500
Solubility(mol/l): 0.000346
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.13
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.44
83376575

NC(=O)C[C@@H](c1nnc(o1)c1cccc(n1)C)[NH3+]
Physiochemical Properties
Formula: C11H14N5O2
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 63.95
TPSA: 122.54

Lipophilicity
ILOGP: 1.08
XLOGP3: -1.45
WLOGP: -0.73

MLOGP:-4.39
Silicos ITLogP: 0.63
Consensus LogP:-0.97

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

Ali
LogS: -0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.240000
Class: Very soluble

SilicosIT
LogS: -3.09
Solubility(mg/ml): 0.203000
Solubility(mol/l): 0.000817
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.84
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.37
40175508

N=c1[nH]c(nc2n1ncn2)c1ccccc1
Physiochemical Properties
Formula: C10H8N6
Mol.Weight: 212.21
Heavy atoms: 16
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 2
MR: 57.09
TPSA: 82.72

Lipophilicity
ILOGP: 1.37
XLOGP3: 1.29
WLOGP: 0.60

MLOGP:1.36
Silicos ITLogP: 1.15
Consensus LogP:1.15

Water solubility
ESOL
LogS: -2.60
Solubility(mg/ml): 0.538000
Solubility(mol/l): 0.002530
Class: Soluble

Ali
LogS: -2.63
Solubility(mg/ml): 0.501000
Solubility(mol/l): 0.002360
Class: Soluble

SilicosIT
LogS: -3.54
Solubility(mg/ml): 0.060600
Solubility(mol/l): 0.000286
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: -6.68
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13
95418989

Cc1n[nH]cc1Nc1ncnc2c1cccc2C
Physiochemical Properties
Formula: C13H13N5
Mol.Weight: 239.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.15
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 71.16
TPSA: 66.49

Lipophilicity
ILOGP: 1.64
XLOGP3: 2.47
WLOGP: 2.71

MLOGP:1.74
Silicos ITLogP: 2.63
Consensus LogP:2.24

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.01
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.37
37287594

CCCc1ccc(cc1)NC(=O)c1cn[nH]c1N
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 71.79
TPSA: 83.80

Lipophilicity
ILOGP: 1.54
XLOGP3: 2.59
WLOGP: 2.01

MLOGP:1.58
Silicos ITLogP: 2.06
Consensus LogP:1.96

Water solubility
ESOL
LogS: -3.11
Solubility(mg/ml): 0.190000
Solubility(mol/l): 0.000779
Class: Soluble

Ali
LogS: -4.00
Solubility(mg/ml): 0.024500
Solubility(mol/l): 0.000100
Class: Soluble

SilicosIT
LogS: -4.60
Solubility(mg/ml): 0.006180
Solubility(mol/l): 0.000025
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.94
5583033

c1c[nH+]c2c(c1)N[C@H](N2)c1ccc2c(c1)OCO2
Physiochemical Properties
Formula: C13H12N3O2
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 3
MR: 73.24
TPSA: 56.66

Lipophilicity
ILOGP: 2.00
XLOGP3: 2.37
WLOGP: 0.30

MLOGP:1.75
Silicos ITLogP: 1.73
Consensus LogP:1.63

Water solubility
ESOL
LogS: -3.26
Solubility(mg/ml): 0.132000
Solubility(mol/l): 0.000547
Class: Soluble

Ali
LogS: -3.20
Solubility(mg/ml): 0.153000
Solubility(mol/l): 0.000630
Class: Soluble

SilicosIT
LogS: -4.45
Solubility(mg/ml): 0.008680
Solubility(mol/l): 0.000036
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: -6.10
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.98
1237157

c1c[nH+]c2c(c1)N[C@@H](N2)c1ccc2c(c1)OCO2
Physiochemical Properties
Formula: C13H12N3O2
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 3
MR: 73.24
TPSA: 56.66

Lipophilicity
ILOGP: 1.75
XLOGP3: 2.37
WLOGP: 0.30

MLOGP:1.75
Silicos ITLogP: 1.73
Consensus LogP:1.58

Water solubility
ESOL
LogS: -3.26
Solubility(mg/ml): 0.132000
Solubility(mol/l): 0.000547
Class: Soluble

Ali
LogS: -3.20
Solubility(mg/ml): 0.153000
Solubility(mol/l): 0.000630
Class: Soluble

SilicosIT
LogS: -4.45
Solubility(mg/ml): 0.008680
Solubility(mol/l): 0.000036
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: -6.10
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.98
92002

Cc1ccc(c(c1)OCC(=O)n1cnnc1N)C
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: 4
H-bond donors: 1
MR: 66.86
TPSA: 83.03

Lipophilicity
ILOGP: 1.52
XLOGP3: 1.94
WLOGP: 1.20

MLOGP:1.04
Silicos ITLogP: 0.93
Consensus LogP:1.33

Water solubility
ESOL
LogS: -2.78
Solubility(mg/ml): 0.411000
Solubility(mol/l): 0.001670
Class: Soluble

Ali
LogS: -3.31
Solubility(mg/ml): 0.121000
Solubility(mol/l): 0.000492
Class: Soluble

SilicosIT
LogS: -3.07
Solubility(mg/ml): 0.210000
Solubility(mol/l): 0.000851
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: -6.42
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: 2.21
449483

Cc1cccc(c1)OCC(=O)n1cnnc1N
Physiochemical Properties
Formula: C11H12N4O2
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 61.90
TPSA: 83.03

Lipophilicity
ILOGP: 1.48
XLOGP3: 1.57
WLOGP: 0.90

MLOGP:0.76
Silicos ITLogP: 0.45
Consensus LogP:1.03

Water solubility
ESOL
LogS: -2.48
Solubility(mg/ml): 0.762000
Solubility(mol/l): 0.003280
Class: Soluble

Ali
LogS: -2.92
Solubility(mg/ml): 0.277000
Solubility(mol/l): 0.001190
Class: Soluble

SilicosIT
LogS: -2.68
Solubility(mg/ml): 0.481000
Solubility(mol/l): 0.002070
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.60
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01
91681040

O=C(c1ccoc1C)Nc1ccc2c(c1)COC2
Physiochemical Properties
Formula: C14H13NO3
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 66.79
TPSA: 51.47

Lipophilicity
ILOGP: 2.58
XLOGP3: 1.45
WLOGP: 2.38

MLOGP:1.19
Silicos ITLogP: 3.02
Consensus LogP:2.12

Water solubility
ESOL
LogS: -2.52
Solubility(mg/ml): 0.742000
Solubility(mol/l): 0.003050
Class: Soluble

Ali
LogS: -2.14
Solubility(mg/ml): 1.780000
Solubility(mol/l): 0.007300
Class: Soluble

SilicosIT
LogS: -4.81
Solubility(mg/ml): 0.003730
Solubility(mol/l): 0.000015
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -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: 2.56
92052007

O=C(c1ncoc1C)Nc1ccc2c(c1)COC2
Physiochemical Properties
Formula: C13H12N2O3
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 64.59
TPSA: 64.36

Lipophilicity
ILOGP: 2.10
XLOGP3: 1.13
WLOGP: 1.77

MLOGP:0.50
Silicos ITLogP: 2.47
Consensus LogP:1.60

Water solubility
ESOL
LogS: -2.32
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.004780
Class: Soluble

Ali
LogS: -2.08
Solubility(mg/ml): 2.050000
Solubility(mol/l): 0.008410
Class: Soluble

SilicosIT
LogS: -4.44
Solubility(mg/ml): 0.008850
Solubility(mol/l): 0.000036
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.48
63180962

O=C(c1ccnn1C)Nc1ccc2c(c1)CCN2
Physiochemical Properties
Formula: C13H14N4O
Mol.Weight: 242.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 72.80
TPSA: 58.95

Lipophilicity
ILOGP: 1.76
XLOGP3: 1.42
WLOGP: 0.88

MLOGP:1.18
Silicos ITLogP: 1.24
Consensus LogP:1.30

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

Ali
LogS: -2.26
Solubility(mg/ml): 1.320000
Solubility(mol/l): 0.005460
Class: Soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.028900
Solubility(mol/l): 0.000119
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: -6.77
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: 1.99
21914495

COC(=O)c1cccc(c1)Cn1cnc(n1)C#N
Physiochemical Properties
Formula: C12H10N4O2
Mol.Weight: 242.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 61.77
TPSA: 80.80

Lipophilicity
ILOGP: 2.16
XLOGP3: 1.50
WLOGP: 0.98

MLOGP:0.70
Silicos ITLogP: 1.17
Consensus LogP:1.30

Water solubility
ESOL
LogS: -2.48
Solubility(mg/ml): 0.811000
Solubility(mol/l): 0.003350
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.380000
Solubility(mol/l): 0.001570
Class: Soluble

SilicosIT
LogS: -3.13
Solubility(mg/ml): 0.180000
Solubility(mol/l): 0.000743
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.71
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.20
5299815

O=C(N1CCOCC1)Nc1c[nH]c2c1cccc2
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 73.20
TPSA: 57.36

Lipophilicity
ILOGP: 1.89
XLOGP3: 0.86
WLOGP: 1.46

MLOGP:0.95
Silicos ITLogP: 1.56
Consensus LogP:1.34

Water solubility
ESOL
LogS: -2.07
Solubility(mg/ml): 2.070000
Solubility(mol/l): 0.008420
Class: Soluble

Ali
LogS: -1.65
Solubility(mg/ml): 5.510000
Solubility(mol/l): 0.022500
Class: Very soluble

SilicosIT
LogS: -3.48
Solubility(mg/ml): 0.082000
Solubility(mol/l): 0.000334
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: -7.19
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: 2.36
20502331

O=C(c1ccnn1C)Nc1ccc2c(c1)cn[nH]2
Physiochemical Properties
Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 67.35
TPSA: 75.60

Lipophilicity
ILOGP: 1.01
XLOGP3: 1.03
WLOGP: 1.36

MLOGP:0.75
Silicos ITLogP: 1.06
Consensus LogP:1.04

Water solubility
ESOL
LogS: -2.36
Solubility(mg/ml): 1.050000
Solubility(mol/l): 0.004340
Class: Soluble

Ali
LogS: -2.21
Solubility(mg/ml): 1.500000
Solubility(mol/l): 0.006200
Class: Soluble

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.90
47554075

COc1ncccc1NC(=O)c1ccoc1C
Physiochemical Properties
Formula: C12H12N2O3
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 62.18
TPSA: 64.36

Lipophilicity
ILOGP: 2.39
XLOGP3: 1.46
WLOGP: 2.05

MLOGP:0.50
Silicos ITLogP: 1.96
Consensus LogP:1.67

Water solubility
ESOL
LogS: -2.41
Solubility(mg/ml): 0.894000
Solubility(mol/l): 0.003850
Class: Soluble

Ali
LogS: -2.42
Solubility(mg/ml): 0.887000
Solubility(mol/l): 0.003820
Class: Soluble

SilicosIT
LogS: -4.28
Solubility(mg/ml): 0.012200
Solubility(mol/l): 0.000053
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: -6.68
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
36736124

C[C@H]1C[C@@H]1c1ccc(o1)CNc1c(C)n[nH]c1C
Physiochemical Properties
Formula: C14H19N3O
Mol.Weight: 245.32
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 71.85
TPSA: 53.85

Lipophilicity
ILOGP: 2.32
XLOGP3: 2.61
WLOGP: 3.01

MLOGP:1.45
Silicos ITLogP: 3.48
Consensus LogP:2.58

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

Ali
LogS: -3.39
Solubility(mg/ml): 0.099800
Solubility(mol/l): 0.000407
Class: Soluble

SilicosIT
LogS: -4.96
Solubility(mg/ml): 0.002700
Solubility(mol/l): 0.000011
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.57
474316

O=C(c1ccoc1C)Nc1cccc(c1)C(=O)C
Physiochemical Properties
Formula: C14H13NO3
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 68.08
TPSA: 59.31

Lipophilicity
ILOGP: 2.41
XLOGP3: 1.91
WLOGP: 2.85

MLOGP:1.11
Silicos ITLogP: 2.87
Consensus LogP:2.23

Water solubility
ESOL
LogS: -2.74
Solubility(mg/ml): 0.443000
Solubility(mol/l): 0.001820
Class: Soluble

Ali
LogS: -2.78
Solubility(mg/ml): 0.405000
Solubility(mol/l): 0.001660
Class: Soluble

SilicosIT
LogS: -4.86
Solubility(mg/ml): 0.003370
Solubility(mol/l): 0.000014
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.43
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44
21961682

Fc1ccc(c(c1)N)NC(=O)c1cnoc1C
Physiochemical Properties
Formula: C11H10FN3O2
Mol.Weight: 235.21
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 60.05
TPSA: 81.15

Lipophilicity
ILOGP: 1.76
XLOGP3: 1.02
WLOGP: 2.19

MLOGP:1.04
Silicos ITLogP: 1.64
Consensus LogP:1.53

Water solubility
ESOL
LogS: -2.22
Solubility(mg/ml): 1.410000
Solubility(mol/l): 0.006000
Class: Soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.004860
Class: Soluble

SilicosIT
LogS: -4.07
Solubility(mg/ml): 0.020000
Solubility(mol/l): 0.000085
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: -7.01
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.49
385508

Fc1ccc(c(c1)N)NC(=O)c1cnoc1C
Physiochemical Properties
Formula: C11H10FN3O2
Mol.Weight: 235.21
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 60.05
TPSA: 81.15

Lipophilicity
ILOGP: 1.76
XLOGP3: 1.02
WLOGP: 2.19

MLOGP:1.04
Silicos ITLogP: 1.64
Consensus LogP:1.53

Water solubility
ESOL
LogS: -2.22
Solubility(mg/ml): 1.410000
Solubility(mol/l): 0.006000
Class: Soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.004860
Class: Soluble

SilicosIT
LogS: -4.07
Solubility(mg/ml): 0.020000
Solubility(mol/l): 0.000085
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: -7.01
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.49
2995956

O=C(c1cccnc1)Nc1cccc2c1nccc2
Physiochemical Properties
Formula: C15H11N3O
Mol.Weight: 249.27
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 73.75
TPSA: 54.88

Lipophilicity
ILOGP: 2.17
XLOGP3: 2.50
WLOGP: 2.69

MLOGP:1.49
Silicos ITLogP: 2.55
Consensus LogP:2.28

Water solubility
ESOL
LogS: -3.39
Solubility(mg/ml): 0.103000
Solubility(mol/l): 0.000412
Class: Soluble

Ali
LogS: -3.30
Solubility(mg/ml): 0.126000
Solubility(mol/l): 0.000504
Class: Soluble

SilicosIT
LogS: -5.85
Solubility(mg/ml): 0.000351
Solubility(mol/l): 0.000001
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.87
43435861

COC(=O)[C@H](C(C)C)Nc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 70.72
TPSA: 67.01

Lipophilicity
ILOGP: 2.11
XLOGP3: 3.09
WLOGP: 1.98

MLOGP:1.62
Silicos ITLogP: 2.14
Consensus LogP:2.19

Water solubility
ESOL
LogS: -3.36
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000437
Class: Soluble

Ali
LogS: -4.16
Solubility(mg/ml): 0.016900
Solubility(mol/l): 0.000068
Class: Moderately soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.030000
Solubility(mol/l): 0.000121
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: -5.61
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: 2.54
362938

O=C(c1ccccc1)Nc1cccc2c1nccc2
Physiochemical Properties
Formula: C16H12N2O
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 75.96
TPSA: 41.99

Lipophilicity
ILOGP: 2.56
XLOGP3: 3.57
WLOGP: 3.30

MLOGP:2.59
Silicos ITLogP: 3.10
Consensus LogP:3.02

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

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

SilicosIT
LogS: -6.22
Solubility(mg/ml): 0.000149
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.28
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 1.71
994231

O=C(c1nonc1C)Nc1cccc(c1)C(=O)C
Physiochemical Properties
Formula: C12H11N3O3
Mol.Weight: 245.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 63.67
TPSA: 85.09

Lipophilicity
ILOGP: 1.88
XLOGP3: 1.80
WLOGP: 1.64

MLOGP:0.56
Silicos ITLogP: 1.79
Consensus LogP:1.53

Water solubility
ESOL
LogS: -2.68
Solubility(mg/ml): 0.509000
Solubility(mol/l): 0.002080
Class: Soluble

Ali
LogS: -3.21
Solubility(mg/ml): 0.153000
Solubility(mol/l): 0.000622
Class: Soluble

SilicosIT
LogS: -4.11
Solubility(mg/ml): 0.018900
Solubility(mol/l): 0.000077
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.52
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: 2.38
75912500

N#Cc1cccc(c1)NC(=O)c1c(N)cnn1C
Physiochemical Properties
Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 66.82
TPSA: 96.73

Lipophilicity
ILOGP: 1.34
XLOGP3: 0.99
WLOGP: 0.94

MLOGP:0.02
Silicos ITLogP: 0.30
Consensus LogP:0.72

Water solubility
ESOL
LogS: -2.21
Solubility(mg/ml): 1.480000
Solubility(mol/l): 0.006110
Class: Soluble

Ali
LogS: -2.61
Solubility(mg/ml): 0.592000
Solubility(mol/l): 0.002460
Class: Soluble

SilicosIT
LogS: -3.05
Solubility(mg/ml): 0.216000
Solubility(mol/l): 0.000893
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.07
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.07
54419837

Fc1ccc(c(c1)F)NC(=O)c1nonc1N
Physiochemical Properties
Formula: C9H6F2N4O2
Mol.Weight: 240.17
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 6
H-bond donors: 2
MR: 52.83
TPSA: 94.04

Lipophilicity
ILOGP: 2.12
XLOGP3: 1.32
WLOGP: 1.84

MLOGP:1.28
Silicos ITLogP: 1.09
Consensus LogP:1.53

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.869000
Solubility(mol/l): 0.003620
Class: Soluble

Ali
LogS: -2.90
Solubility(mg/ml): 0.305000
Solubility(mol/l): 0.001270
Class: Soluble

SilicosIT
LogS: -3.59
Solubility(mg/ml): 0.061700
Solubility(mol/l): 0.000257
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.83
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.49
2444319

N#C[C@H](C(=O)c1ccncc1)c1scc(n1)C
Physiochemical Properties
Formula: C12H9N3OS
Mol.Weight: 243.28
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 64.11
TPSA: 94.88

Lipophilicity
ILOGP: 1.36
XLOGP3: 1.59
WLOGP: 2.34

MLOGP:-0.36
Silicos ITLogP: 3.49
Consensus LogP:1.68

Water solubility
ESOL
LogS: -2.63
Solubility(mg/ml): 0.569000
Solubility(mol/l): 0.002340
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.156000
Solubility(mol/l): 0.000640
Class: Soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.029500
Solubility(mol/l): 0.000121
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.66
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.93
97376658

O=C(c1ccccn1)Nc1n[nH]c(n1)C1CCC1
Physiochemical Properties
Formula: C12H13N5O
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 65.66
TPSA: 83.56

Lipophilicity
ILOGP: 1.03
XLOGP3: 1.54
WLOGP: 1.53

MLOGP:0.64
Silicos ITLogP: 1.72
Consensus LogP:1.29

Water solubility
ESOL
LogS: -2.51
Solubility(mg/ml): 0.758000
Solubility(mol/l): 0.003110
Class: Soluble

Ali
LogS: -2.90
Solubility(mg/ml): 0.303000
Solubility(mol/l): 0.001250
Class: Soluble

SilicosIT
LogS: -3.89
Solubility(mg/ml): 0.031100
Solubility(mol/l): 0.000128
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: -6.69
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42
36580027

c1ccc(cc1)c1n[nH]c(n1)Nc1ncccn1
Physiochemical Properties
Formula: C12H10N6
Mol.Weight: 238.25
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 66.95
TPSA: 79.38

Lipophilicity
ILOGP: 0.94
XLOGP3: 2.14
WLOGP: 2.01

MLOGP:1.16
Silicos ITLogP: 1.67
Consensus LogP:1.58

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

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

SilicosIT
LogS: -5.21
Solubility(mg/ml): 0.001470
Solubility(mol/l): 0.000006
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
92048738

O=C(c1ccnn1C)Nc1ccc2c(c1)COC2
Physiochemical Properties
Formula: C13H13N3O2
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 66.61
TPSA: 56.15

Lipophilicity
ILOGP: 2.19
XLOGP3: 0.62
WLOGP: 1.21

MLOGP:0.91
Silicos ITLogP: 1.56
Consensus LogP:1.30

Water solubility
ESOL
LogS: -1.99
Solubility(mg/ml): 2.470000
Solubility(mol/l): 0.010200
Class: Very soluble

Ali
LogS: -1.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.042300
Class: Very soluble

SilicosIT
LogS: -3.61
Solubility(mg/ml): 0.059400
Solubility(mol/l): 0.000244
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: -7.34
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.10
62054819

Cc1ccc(cn1)CNc1ccc2c(c1)cccc2
Physiochemical Properties
Formula: C17H16N2
Mol.Weight: 248.32
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.12
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 80.50
TPSA: 24.92

Lipophilicity
ILOGP: 2.76
XLOGP3: 3.98
WLOGP: 3.81

MLOGP:2.84
Silicos ITLogP: 4.08
Consensus LogP:3.49

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

Ali
LogS: -4.20
Solubility(mg/ml): 0.015500
Solubility(mol/l): 0.000062
Class: Moderately soluble

SilicosIT
LogS: -7.07
Solubility(mg/ml): 0.000021
Solubility(mol/l): 0.000000
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -4.99
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 1.88
32101948

COc1ccc(cc1N)C(=O)c1ccc(cc1)F
Physiochemical Properties
Formula: C14H12FNO2
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 67.17
TPSA: 52.32

Lipophilicity
ILOGP: 2.22
XLOGP3: 2.67
WLOGP: 3.08

MLOGP:2.39
Silicos ITLogP: 3.09
Consensus LogP:2.69

Water solubility
ESOL
LogS: -3.34
Solubility(mg/ml): 0.113000
Solubility(mol/l): 0.000459
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.093100
Solubility(mol/l): 0.000380
Class: Soluble

SilicosIT
LogS: -4.92
Solubility(mg/ml): 0.002970
Solubility(mol/l): 0.000012
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -5.90
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.80
48891340

COc1cc(F)ccc1NC(=O)c1n[nH]nc1
Physiochemical Properties
Formula: C10H9FN4O2
Mol.Weight: 236.20
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 57.05
TPSA: 79.90

Lipophilicity
ILOGP: 1.08
XLOGP3: 0.84
WLOGP: 1.43

MLOGP:0.75
Silicos ITLogP: 1.51
Consensus LogP:1.12

Water solubility
ESOL
LogS: -2.05
Solubility(mg/ml): 2.110000
Solubility(mol/l): 0.008940
Class: Soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.870000
Solubility(mol/l): 0.007930
Class: Soluble

SilicosIT
LogS: -3.79
Solubility(mg/ml): 0.037900
Solubility(mol/l): 0.000160
Class: 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: 2.11
62775192

Clc1ccc(c(c1)N)NC(=O)c1c[nH]nc1
Physiochemical Properties
Formula: C10H9ClN4O
Mol.Weight: 236.66
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 62.22
TPSA: 83.80

Lipophilicity
ILOGP: 0.94
XLOGP3: 1.00
WLOGP: 1.71

MLOGP:0.89
Silicos ITLogP: 1.51
Consensus LogP:1.21

Water solubility
ESOL
LogS: -2.25
Solubility(mg/ml): 1.340000
Solubility(mol/l): 0.005650
Class: Soluble

Ali
LogS: -2.35
Solubility(mg/ml): 1.060000
Solubility(mol/l): 0.004480
Class: Soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.03
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.69
67088455

O=C(c1ccoc1C)Nc1cccc(c1F)F
Physiochemical Properties
Formula: C12H9F2NO2
Mol.Weight: 237.20
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 57.80
TPSA: 42.24

Lipophilicity
ILOGP: 2.58
XLOGP3: 2.42
WLOGP: 3.77

MLOGP:2.31
Silicos ITLogP: 3.30
Consensus LogP:2.88

Water solubility
ESOL
LogS: -3.12
Solubility(mg/ml): 0.182000
Solubility(mol/l): 0.000765
Class: Soluble

Ali
LogS: -2.95
Solubility(mg/ml): 0.266000
Solubility(mol/l): 0.001120
Class: Soluble

SilicosIT
LogS: -5.08
Solubility(mg/ml): 0.001970
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.03
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: 2.43
89443383

CCc1onc(c1NC(=O)Nc1c[nH]nc1C)C
Physiochemical Properties
Formula: C11H15N5O2
Mol.Weight: 249.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 67.08
TPSA: 95.84

Lipophilicity
ILOGP: 1.55
XLOGP3: 0.86
WLOGP: 1.84

MLOGP:0.41
Silicos ITLogP: 1.50
Consensus LogP:1.23

Water solubility
ESOL
LogS: -2.01
Solubility(mg/ml): 2.450000
Solubility(mol/l): 0.009810
Class: Soluble

Ali
LogS: -2.46
Solubility(mg/ml): 0.872000
Solubility(mol/l): 0.003500
Class: Soluble

SilicosIT
LogS: -4.22
Solubility(mg/ml): 0.015100
Solubility(mol/l): 0.000061
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.21
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: 3.22
31776845

COC(=O)c1onc(c1)OCc1ccccc1
Physiochemical Properties
Formula: C12H11NO4
Mol.Weight: 233.22
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 58.76
TPSA: 61.56

Lipophilicity
ILOGP: 2.38
XLOGP3: 2.35
WLOGP: 1.89

MLOGP:1.45
Silicos ITLogP: 2.15
Consensus LogP:2.04

Water solubility
ESOL
LogS: -2.92
Solubility(mg/ml): 0.283000
Solubility(mol/l): 0.001220
Class: Soluble

Ali
LogS: -3.28
Solubility(mg/ml): 0.122000
Solubility(mol/l): 0.000522
Class: Soluble

SilicosIT
LogS: -3.98
Solubility(mg/ml): 0.024100
Solubility(mol/l): 0.000104
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.05
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: 2.93
13007086

COC(=O)c1onc(c1)OCc1ccccc1
Physiochemical Properties
Formula: C12H11NO4
Mol.Weight: 233.22
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 58.76
TPSA: 61.56

Lipophilicity
ILOGP: 2.38
XLOGP3: 2.35
WLOGP: 1.89

MLOGP:1.45
Silicos ITLogP: 2.15
Consensus LogP:2.04

Water solubility
ESOL
LogS: -2.92
Solubility(mg/ml): 0.283000
Solubility(mol/l): 0.001220
Class: Soluble

Ali
LogS: -3.28
Solubility(mg/ml): 0.122000
Solubility(mol/l): 0.000522
Class: Soluble

SilicosIT
LogS: -3.98
Solubility(mg/ml): 0.024100
Solubility(mol/l): 0.000104
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.05
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: 2.93
20174053

N#C[C@H](c1cccc(c1)Cl)NCC(=O)OC
Physiochemical Properties
Formula: C11H11ClN2O2
Mol.Weight: 238.67
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 59.48
TPSA: 62.12

Lipophilicity
ILOGP: 1.65
XLOGP3: 1.83
WLOGP: 1.34

MLOGP:1.31
Silicos ITLogP: 2.00
Consensus LogP:1.63

Water solubility
ESOL
LogS: -2.42
Solubility(mg/ml): 0.907000
Solubility(mol/l): 0.003800
Class: Soluble

Ali
LogS: -2.75
Solubility(mg/ml): 0.420000
Solubility(mol/l): 0.001760
Class: Soluble

SilicosIT
LogS: -3.69
Solubility(mg/ml): 0.049000
Solubility(mol/l): 0.000205
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: -6.46
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: 2.09
49834391

COc1cccc(c1)NC(=O)c1nonc1N
Physiochemical Properties
Formula: C10H10N4O3
Mol.Weight: 234.21
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 59.41
TPSA: 103.27

Lipophilicity
ILOGP: 1.28
XLOGP3: 1.09
WLOGP: 0.73

MLOGP:0.21
Silicos ITLogP: 0.24
Consensus LogP:0.71

Water solubility
ESOL
LogS: -2.19
Solubility(mg/ml): 1.500000
Solubility(mol/l): 0.006400
Class: Soluble

Ali
LogS: -2.85
Solubility(mg/ml): 0.330000
Solubility(mol/l): 0.001410
Class: Soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.162000
Solubility(mol/l): 0.000692
Class: 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: 2.49
49476709

O=C(Nc1c[nH]nc1C)Cc1ccccc1Cl
Physiochemical Properties
Formula: C12H12ClN3O
Mol.Weight: 249.70
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 67.36
TPSA: 57.78

Lipophilicity
ILOGP: 1.51
XLOGP3: 2.01
WLOGP: 2.36

MLOGP:1.74
Silicos ITLogP: 3.06
Consensus LogP:2.14

Water solubility
ESOL
LogS: -2.87
Solubility(mg/ml): 0.337000
Solubility(mol/l): 0.001350
Class: Soluble

Ali
LogS: -2.85
Solubility(mg/ml): 0.352000
Solubility(mol/l): 0.001410
Class: Soluble

SilicosIT
LogS: -5.17
Solubility(mg/ml): 0.001700
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: 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: 2.01
49834757

Fc1ccc(cc1)NC(=O)c1nonc1N
Physiochemical Properties
Formula: C9H7FN4O2
Mol.Weight: 222.18
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 52.87
TPSA: 94.04

Lipophilicity
ILOGP: 0.90
XLOGP3: 1.22
WLOGP: 1.28

MLOGP:0.86
Silicos ITLogP: 0.66
Consensus LogP:0.98

Water solubility
ESOL
LogS: -2.30
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.005050
Class: Soluble

Ali
LogS: -2.79
Solubility(mg/ml): 0.359000
Solubility(mol/l): 0.001610
Class: Soluble

SilicosIT
LogS: -3.31
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000488
Class: 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: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
385656

Cc1ccc(cc1)CNc1ncnc2c1nc[nH]2
Physiochemical Properties
Formula: C13H13N5
Mol.Weight: 239.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 70.44
TPSA: 66.49

Lipophilicity
ILOGP: 1.73
XLOGP3: 2.11
WLOGP: 1.93

MLOGP:1.06
Silicos ITLogP: 2.50
Consensus LogP:1.87

Water solubility
ESOL
LogS: -3.07
Solubility(mg/ml): 0.203000
Solubility(mol/l): 0.000848
Class: Soluble

Ali
LogS: -3.14
Solubility(mg/ml): 0.175000
Solubility(mol/l): 0.000729
Class: Soluble

SilicosIT
LogS: -5.53
Solubility(mg/ml): 0.000700
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.26
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: 2.06
93325221

Cn1nc(c(c1)C[NH+]1CCC[C@@H]1c1ccco1)C
Physiochemical Properties
Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 75.06
TPSA: 35.40

Lipophilicity
ILOGP: 2.37
XLOGP3: 1.59
WLOGP: 0.38

MLOGP:-2.50
Silicos ITLogP: 2.12
Consensus LogP:0.79

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

Ali
LogS: -1.94
Solubility(mg/ml): 2.800000
Solubility(mol/l): 0.011400
Class: Very soluble

SilicosIT
LogS: -3.54
Solubility(mg/ml): 0.070900
Solubility(mol/l): 0.000288
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: -6.67
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.08
50743230

CNc1ccc(nn1)C(=O)NCc1ccccn1
Physiochemical Properties
Formula: C12H13N5O
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 66.62
TPSA: 79.80

Lipophilicity
ILOGP: 2.08
XLOGP3: 0.23
WLOGP: 0.50

MLOGP:0.19
Silicos ITLogP: 1.03
Consensus LogP:0.81

Water solubility
ESOL
LogS: -1.66
Solubility(mg/ml): 5.370000
Solubility(mol/l): 0.022100
Class: Very soluble

Ali
LogS: -1.47
Solubility(mg/ml): 8.330000
Solubility(mol/l): 0.034200
Class: Very soluble

SilicosIT
LogS: -4.65
Solubility(mg/ml): 0.005470
Solubility(mol/l): 0.000023
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.62
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: 2.18
41527503

N#Cc1c(ncnc1SC)Nc1ccccc1
Physiochemical Properties
Formula: C12H10N4S
Mol.Weight: 242.30
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 68.01
TPSA: 86.90

Lipophilicity
ILOGP: 2.18
XLOGP3: 3.19
WLOGP: 2.81

MLOGP:0.88
Silicos ITLogP: 2.19
Consensus LogP:2.25

Water solubility
ESOL
LogS: -3.68
Solubility(mg/ml): 0.051100
Solubility(mol/l): 0.000211
Class: Soluble

Ali
LogS: -4.69
Solubility(mg/ml): 0.004990
Solubility(mol/l): 0.000021
Class: Moderately soluble

SilicosIT
LogS: -4.81
Solubility(mg/ml): 0.003740
Solubility(mol/l): 0.000015
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -5.51
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58
97230073

O=C(c1c(C)[nH]n(c1=O)C)Nc1ccccc1F
Physiochemical Properties
Formula: C12H12FN3O2
Mol.Weight: 249.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 65.45
TPSA: 66.89

Lipophilicity
ILOGP: 1.91
XLOGP3: 1.44
WLOGP: 1.64

MLOGP:1.78
Silicos ITLogP: 2.07
Consensus LogP:1.77

Water solubility
ESOL
LogS: -2.55
Solubility(mg/ml): 0.708000
Solubility(mol/l): 0.002840
Class: Soluble

Ali
LogS: -2.45
Solubility(mg/ml): 0.884000
Solubility(mol/l): 0.003550
Class: Soluble

SilicosIT
LogS: -3.89
Solubility(mg/ml): 0.031800
Solubility(mol/l): 0.000128
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: -6.80
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: 2.16
37623126

NC(=O)C[C@@H](C(=O)Nc1ccc(cc1C)C)[NH3+]
Physiochemical Properties
Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 67.17
TPSA: 99.83

Lipophilicity
ILOGP: 0.60
XLOGP3: -0.57
WLOGP: -0.46

MLOGP:-3.20
Silicos ITLogP: 0.80
Consensus LogP:-0.57

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

Ali
LogS: -1.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.087900
Class: Very soluble

SilicosIT
LogS: -2.86
Solubility(mg/ml): 0.323000
Solubility(mol/l): 0.001370
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.15
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24
37791530

CCOc1cc(C)ccc1NC(=O)c1c[nH]nc1
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: 2.05
XLOGP3: 1.75
WLOGP: 2.18

MLOGP:1.18
Silicos ITLogP: 2.45
Consensus LogP:1.92

Water solubility
ESOL
LogS: -2.59
Solubility(mg/ml): 0.637000
Solubility(mol/l): 0.002600
Class: Soluble

Ali
LogS: -2.77
Solubility(mg/ml): 0.412000
Solubility(mol/l): 0.001680
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: -6.55
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91
1058517

N#CCc1nc(Nc2ccc(cc2)C)nc(n1)N
Physiochemical Properties
Formula: C12H12N6
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 68.26
TPSA: 100.51

Lipophilicity
ILOGP: 1.97
XLOGP3: 1.56
WLOGP: 1.58

MLOGP:0.46
Silicos ITLogP: 1.20
Consensus LogP:1.35

Water solubility
ESOL
LogS: -2.61
Solubility(mg/ml): 0.593000
Solubility(mol/l): 0.002470
Class: Soluble

Ali
LogS: -3.28
Solubility(mg/ml): 0.126000
Solubility(mol/l): 0.000524
Class: Soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.010100
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: Yes
Log kp: -6.66
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24
5425464

Nc1nc(OCc2ccccc2)c2c(n1)[nH]cn2
Physiochemical Properties
Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 67.07
TPSA: 89.71

Lipophilicity
ILOGP: 1.49
XLOGP3: 1.55
WLOGP: 1.37

MLOGP:0.65
Silicos ITLogP: 1.60
Consensus LogP:1.33

Water solubility
ESOL
LogS: -2.73
Solubility(mg/ml): 0.448000
Solubility(mol/l): 0.001860
Class: Soluble

Ali
LogS: -3.04
Solubility(mg/ml): 0.218000
Solubility(mol/l): 0.000905
Class: Soluble

SilicosIT
LogS: -4.48
Solubility(mg/ml): 0.008060
Solubility(mol/l): 0.000033
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: -6.67
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52
49476690

O=C(c1ccc[nH]c1=O)Nc1c[nH]nc1C
Physiochemical Properties
Formula: C10H10N4O2
Mol.Weight: 218.21
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 58.39
TPSA: 90.64

Lipophilicity
ILOGP: 0.29
XLOGP3: -0.06
WLOGP: 0.47

MLOGP:-0.01
Silicos ITLogP: 1.69
Consensus LogP:0.48

Water solubility
ESOL
LogS: -1.47
Solubility(mg/ml): 7.460000
Solubility(mol/l): 0.034200
Class: Very soluble

Ali
LogS: -1.39
Solubility(mg/ml): 8.840000
Solubility(mol/l): 0.040500
Class: Very soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.045400
Solubility(mol/l): 0.000208
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.67
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01
72338208

Nc1nn(c(c1)C(=O)Nc1ccccc1O)C
Physiochemical Properties
Formula: C11H12N4O2
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 64.13
TPSA: 93.17

Lipophilicity
ILOGP: 1.39
XLOGP3: 0.70
WLOGP: 0.78

MLOGP:0.49
Silicos ITLogP: -0.18
Consensus LogP:0.64

Water solubility
ESOL
LogS: -2.00
Solubility(mg/ml): 2.310000
Solubility(mol/l): 0.009960
Class: Soluble

Ali
LogS: -2.23
Solubility(mg/ml): 1.350000
Solubility(mol/l): 0.005830
Class: Soluble

SilicosIT
LogS: -2.39
Solubility(mg/ml): 0.950000
Solubility(mol/l): 0.004090
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.22
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.07
93548915

COc1ccc(cc1NC(=O)c1cc[nH]c1C)F
Physiochemical Properties
Formula: C13H13FN2O2
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 66.42
TPSA: 54.12

Lipophilicity
ILOGP: 2.46
XLOGP3: 2.02
WLOGP: 2.95

MLOGP:1.60
Silicos ITLogP: 3.05
Consensus LogP:2.42

Water solubility
ESOL
LogS: -2.84
Solubility(mg/ml): 0.359000
Solubility(mol/l): 0.001450
Class: Soluble

Ali
LogS: -2.78
Solubility(mg/ml): 0.408000
Solubility(mol/l): 0.001640
Class: Soluble

SilicosIT
LogS: -4.92
Solubility(mg/ml): 0.002950
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: -6.38
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03
213800

c1ccc(cc1)CCNc1ncnc2c1nc[nH]2
Physiochemical Properties
Formula: C13H13N5
Mol.Weight: 239.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 70.28
TPSA: 66.49

Lipophilicity
ILOGP: 1.76
XLOGP3: 2.37
WLOGP: 1.82

MLOGP:1.06
Silicos ITLogP: 2.37
Consensus LogP:1.87

Water solubility
ESOL
LogS: -3.17
Solubility(mg/ml): 0.162000
Solubility(mol/l): 0.000677
Class: Soluble

Ali
LogS: -3.41
Solubility(mg/ml): 0.093800
Solubility(mol/l): 0.000392
Class: Soluble

SilicosIT
LogS: -5.55
Solubility(mg/ml): 0.000673
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.08
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03
12981160

C#Cc1cccc(c1)NC(=O)c1nccnc1N
Physiochemical Properties
Formula: C13H10N4O
Mol.Weight: 238.24
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 68.59
TPSA: 80.90

Lipophilicity
ILOGP: 1.53
XLOGP3: 1.40
WLOGP: 1.19

MLOGP:0.66
Silicos ITLogP: 1.46
Consensus LogP:1.25

Water solubility
ESOL
LogS: -2.49
Solubility(mg/ml): 0.763000
Solubility(mol/l): 0.003200
Class: Soluble

Ali
LogS: -2.70
Solubility(mg/ml): 0.472000
Solubility(mol/l): 0.001980
Class: Soluble

SilicosIT
LogS: -3.90
Solubility(mg/ml): 0.029900
Solubility(mol/l): 0.000126
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.20
75870811

O=C(c1ccc2c(n1)cccc2)c1ccncc1
Physiochemical Properties
Formula: C15H10N2O
Mol.Weight: 234.25
Heavy atoms: 18
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 69.41
TPSA: 42.85

Lipophilicity
ILOGP: 1.74
XLOGP3: 2.80
WLOGP: 2.86

MLOGP:1.39
Silicos ITLogP: 3.35
Consensus LogP:2.43

Water solubility
ESOL
LogS: -3.58
Solubility(mg/ml): 0.061300
Solubility(mol/l): 0.000262
Class: Soluble

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

SilicosIT
LogS: -5.80
Solubility(mg/ml): 0.000370
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.74
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.83
21956542

Fc1ccc(c(c1)N)NC(=O)c1ccoc1C
Physiochemical Properties
Formula: C12H11FN2O2
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 62.25
TPSA: 68.26

Lipophilicity
ILOGP: 1.83
XLOGP3: 1.64
WLOGP: 2.80

MLOGP:1.33
Silicos ITLogP: 2.17
Consensus LogP:1.95

Water solubility
ESOL
LogS: -2.61
Solubility(mg/ml): 0.580000
Solubility(mol/l): 0.002480
Class: Soluble

Ali
LogS: -2.69
Solubility(mg/ml): 0.482000
Solubility(mol/l): 0.002060
Class: Soluble

SilicosIT
LogS: -4.44
Solubility(mg/ml): 0.008450
Solubility(mol/l): 0.000036
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.43
37481747

[NH3+][C@@H](C(=O)Nc1ccc(cc1)Cl)CC(=O)N
Physiochemical Properties
Formula: C10H13ClN3O2
Mol.Weight: 242.68
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 62.25
TPSA: 99.83

Lipophilicity
ILOGP: 0.97
XLOGP3: -0.30
WLOGP: -0.43

MLOGP:-3.22
Silicos ITLogP: 0.45
Consensus LogP:-0.50

Water solubility
ESOL
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.078900
Class: Very soluble

Ali
LogS: -1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.046100
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.99
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: 2.09
32101612

[NH3+]CC(=O)N(c1cccc(c1)C)Cc1ccco1
Physiochemical Properties
Formula: C14H17N2O2
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 71.34
TPSA: 61.09

Lipophilicity
ILOGP: 2.10
XLOGP3: 1.33
WLOGP: 1.21

MLOGP:-2.76
Silicos ITLogP: 1.90
Consensus LogP:0.76

Water solubility
ESOL
LogS: -2.32
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.004780
Class: Soluble

Ali
LogS: -2.21
Solubility(mg/ml): 1.500000
Solubility(mol/l): 0.006110
Class: Soluble

SilicosIT
LogS: -4.26
Solubility(mg/ml): 0.013600
Solubility(mol/l): 0.000055
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: -6.85
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21
36736123

C[C@H]1C[C@H]1c1ccc(o1)CNc1c(C)n[nH]c1C
Physiochemical Properties
Formula: C14H19N3O
Mol.Weight: 245.32
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 71.85
TPSA: 53.85

Lipophilicity
ILOGP: 2.18
XLOGP3: 2.61
WLOGP: 3.01

MLOGP:1.45
Silicos ITLogP: 3.48
Consensus LogP:2.55

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

Ali
LogS: -3.39
Solubility(mg/ml): 0.099800
Solubility(mol/l): 0.000407
Class: Soluble

SilicosIT
LogS: -4.96
Solubility(mg/ml): 0.002700
Solubility(mol/l): 0.000011
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.57
83369673

Nc1ccc(cc1)CNc1ccc(cc1)[NH+](C)C
Physiochemical Properties
Formula: C15H20N3
Mol.Weight: 242.34
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 79.12
TPSA: 42.49

Lipophilicity
ILOGP: 2.37
XLOGP3: 2.84
WLOGP: 1.32

MLOGP:-1.09
Silicos ITLogP: 1.96
Consensus LogP:1.48

Water solubility
ESOL
LogS: -3.36
Solubility(mg/ml): 0.106000
Solubility(mol/l): 0.000435
Class: Soluble

Ali
LogS: -3.39
Solubility(mg/ml): 0.098600
Solubility(mol/l): 0.000407
Class: Soluble

SilicosIT
LogS: -5.13
Solubility(mg/ml): 0.001800
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.76
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 2
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.42
40162990

Nc1[nH]nc(n1)CCCc1c[nH]c2c1cccc2
Physiochemical Properties
Formula: C13H15N5
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 71.71
TPSA: 83.38

Lipophilicity
ILOGP: 0.83
XLOGP3: 2.51
WLOGP: 2.05

MLOGP:1.24
Silicos ITLogP: 2.86
Consensus LogP:1.90

Water solubility
ESOL
LogS: -3.23
Solubility(mg/ml): 0.142000
Solubility(mol/l): 0.000590
Class: Soluble

Ali
LogS: -3.91
Solubility(mg/ml): 0.029900
Solubility(mol/l): 0.000124
Class: Soluble

SilicosIT
LogS: -5.13
Solubility(mg/ml): 0.001800
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
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: 2.36
50699548

CCc1ccccc1NC(=O)c1ccnc(c1)N
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 72.63
TPSA: 68.01

Lipophilicity
ILOGP: 1.92
XLOGP3: 1.56
WLOGP: 2.30

MLOGP:1.83
Silicos ITLogP: 2.18
Consensus LogP:1.96

Water solubility
ESOL
LogS: -2.55
Solubility(mg/ml): 0.683000
Solubility(mol/l): 0.002830
Class: Soluble

Ali
LogS: -2.60
Solubility(mg/ml): 0.609000
Solubility(mol/l): 0.002520
Class: Soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.66
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.95
82361439

[NH3+]C[C@H]1Cc2ccccc2Nc2c1cccc2
Physiochemical Properties
Formula: C15H17N2
Mol.Weight: 225.31
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 1
H-bond acceptors: 0
H-bond donors: 2
MR: 75.51
TPSA: 39.67

Lipophilicity
ILOGP: 2.17
XLOGP3: 2.61
WLOGP: 1.93

MLOGP:-0.87
Silicos ITLogP: 2.71
Consensus LogP:1.71

Water solubility
ESOL
LogS: -3.34
Solubility(mg/ml): 0.104000
Solubility(mol/l): 0.000460
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.182000
Solubility(mol/l): 0.000808
Class: Soluble

SilicosIT
LogS: -5.34
Solubility(mg/ml): 0.001030
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.82
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.05
83377334

N#Cc1cccc(c1)NCc1ccc2c(c1)cc[nH]2
Physiochemical Properties
Formula: C16H13N3
Mol.Weight: 247.29
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.06
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 76.81
TPSA: 51.61

Lipophilicity
ILOGP: 2.19
XLOGP3: 3.25
WLOGP: 3.31

MLOGP:1.95
Silicos ITLogP: 3.64
Consensus LogP:2.87

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.50
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.79
83376574

NC(=O)C[C@H](c1nnc(o1)c1cccc(n1)C)[NH3+]
Physiochemical Properties
Formula: C11H14N5O2
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 63.95
TPSA: 122.54

Lipophilicity
ILOGP: 1.18
XLOGP3: -1.45
WLOGP: -0.73

MLOGP:-4.39
Silicos ITLogP: 0.63
Consensus LogP:-0.95

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

Ali
LogS: -0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.240000
Class: Very soluble

SilicosIT
LogS: -3.09
Solubility(mg/ml): 0.203000
Solubility(mol/l): 0.000817
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.84
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.37
37761556

O=C(c1cnc2c(c1)cccc2)Cc1ccccc1
Physiochemical Properties
Formula: C17H13NO
Mol.Weight: 247.29
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.06
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 0
MR: 76.42
TPSA: 29.96

Lipophilicity
ILOGP: 2.44
XLOGP3: 3.35
WLOGP: 3.66

MLOGP:2.77
Silicos ITLogP: 4.27
Consensus LogP:3.30

Water solubility
ESOL
LogS: -3.91
Solubility(mg/ml): 0.030500
Solubility(mol/l): 0.000123
Class: Soluble

Ali
LogS: -3.66
Solubility(mg/ml): 0.054500
Solubility(mol/l): 0.000220
Class: Soluble

SilicosIT
LogS: -6.58
Solubility(mg/ml): 0.000066
Solubility(mol/l): 0.000000
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.43
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.84
12699430

N#C[C@H](C(=O)c1ccccc1)c1scc(n1)C
Physiochemical Properties
Formula: C13H10N2OS
Mol.Weight: 242.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 0
MR: 66.32
TPSA: 81.99

Lipophilicity
ILOGP: 1.85
XLOGP3: 2.66
WLOGP: 2.94

MLOGP:0.76
Silicos ITLogP: 4.03
Consensus LogP:2.45

Water solubility
ESOL
LogS: -3.30
Solubility(mg/ml): 0.122000
Solubility(mol/l): 0.000503
Class: Soluble

Ali
LogS: -4.03
Solubility(mg/ml): 0.022400
Solubility(mol/l): 0.000093
Class: Moderately soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: Yes
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: 2.91
75784393

CC1(C)C[C@H]1[C@@H]1[NH2+]CCc2c1c1cc[nH]c1cc2
Physiochemical Properties
Formula: C16H21N2
Mol.Weight: 241.35
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.50
Rotatable bonds: 1
H-bond acceptors: 0
H-bond donors: 2
MR: 80.26
TPSA: 32.40

Lipophilicity
ILOGP: 2.56
XLOGP3: 3.06
WLOGP: 1.67

MLOGP:-0.81
Silicos ITLogP: 4.05
Consensus LogP:2.11

Water solubility
ESOL
LogS: -3.57
Solubility(mg/ml): 0.065200
Solubility(mol/l): 0.000270
Class: Soluble

Ali
LogS: -3.41
Solubility(mg/ml): 0.094600
Solubility(mol/l): 0.000392
Class: Soluble

SilicosIT
LogS: -5.30
Solubility(mg/ml): 0.001200
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.60
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94
19255090

Fc1ccc(c(c1)N)NC(=O)c1cc(oc1C)C
Physiochemical Properties
Formula: C13H13FN2O2
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 67.22
TPSA: 68.26

Lipophilicity
ILOGP: 2.06
XLOGP3: 2.04
WLOGP: 3.11

MLOGP:1.60
Silicos ITLogP: 2.66
Consensus LogP:2.29

Water solubility
ESOL
LogS: -2.92
Solubility(mg/ml): 0.299000
Solubility(mol/l): 0.001210
Class: Soluble

Ali
LogS: -3.10
Solubility(mg/ml): 0.196000
Solubility(mol/l): 0.000791
Class: Soluble

SilicosIT
LogS: -4.83
Solubility(mg/ml): 0.003680
Solubility(mol/l): 0.000015
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.37
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: 2.65
37761573

O=C(c1cnc2c(c1)cccc2)Cc1ccccn1
Physiochemical Properties
Formula: C16H12N2O
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.06
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 0
MR: 74.22
TPSA: 42.85

Lipophilicity
ILOGP: 2.28
XLOGP3: 2.32
WLOGP: 3.06

MLOGP:1.64
Silicos ITLogP: 3.71
Consensus LogP:2.60

Water solubility
ESOL
LogS: -3.27
Solubility(mg/ml): 0.135000
Solubility(mol/l): 0.000542
Class: Soluble

Ali
LogS: -2.86
Solubility(mg/ml): 0.344000
Solubility(mol/l): 0.001390
Class: Soluble

SilicosIT
LogS: -6.20
Solubility(mg/ml): 0.000155
Solubility(mol/l): 0.000001
Class: Poorly soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17
83359483

NC(=O)C[C@H](c1nnc(o1)c1ccccn1)[NH3+]
Physiochemical Properties
Formula: C10H12N5O2
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 58.98
TPSA: 122.54

Lipophilicity
ILOGP: 0.75
XLOGP3: -2.16
WLOGP: -1.03

MLOGP:-4.69
Silicos ITLogP: 0.16
Consensus LogP:-1.40

Water solubility
ESOL
LogS: -0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.714000
Class: Very soluble

Ali
LogS: 0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.310000
Class: Highly soluble

SilicosIT
LogS: -2.70
Solubility(mg/ml): 0.464000
Solubility(mol/l): 0.001980
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.26
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.24
41284883

COc1ccc(cc1N)C(=O)c1cccc(c1)C
Physiochemical Properties
Formula: C15H15NO2
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 72.18
TPSA: 52.32

Lipophilicity
ILOGP: 2.38
XLOGP3: 2.92
WLOGP: 2.82

MLOGP:2.24
Silicos ITLogP: 3.18
Consensus LogP:2.71

Water solubility
ESOL
LogS: -3.47
Solubility(mg/ml): 0.081600
Solubility(mol/l): 0.000338
Class: Soluble

Ali
LogS: -3.68
Solubility(mg/ml): 0.050400
Solubility(mol/l): 0.000209
Class: Soluble

SilicosIT
LogS: -5.03
Solubility(mg/ml): 0.002270
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -5.70
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.87
1431822

Fc1ccc(cc1)NC(=O)c1n[nH]nc1N
Physiochemical Properties
Formula: C9H8FN5O
Mol.Weight: 221.19
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 54.96
TPSA: 96.69

Lipophilicity
ILOGP: 0.04
XLOGP3: 1.07
WLOGP: 1.02

MLOGP:0.86
Silicos ITLogP: 0.79
Consensus LogP:0.76

Water solubility
ESOL
LogS: -2.20
Solubility(mg/ml): 1.410000
Solubility(mol/l): 0.006360
Class: Soluble

Ali
LogS: -2.69
Solubility(mg/ml): 0.450000
Solubility(mol/l): 0.002030
Class: Soluble

SilicosIT
LogS: -3.31
Solubility(mg/ml): 0.109000
Solubility(mol/l): 0.000492
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.89
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: 2.17
34976321

C#Cc1cccc(c1)NC(=O)c1cn[nH]c1N
Physiochemical Properties
Formula: C12H10N4O
Mol.Weight: 226.23
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 65.14
TPSA: 83.80

Lipophilicity
ILOGP: 1.00
XLOGP3: 1.50
WLOGP: 1.12

MLOGP:1.23
Silicos ITLogP: 1.53
Consensus LogP:1.28

Water solubility
ESOL
LogS: -2.47
Solubility(mg/ml): 0.769000
Solubility(mol/l): 0.003400
Class: Soluble

Ali
LogS: -2.87
Solubility(mg/ml): 0.307000
Solubility(mol/l): 0.001360
Class: Soluble

SilicosIT
LogS: -3.48
Solubility(mg/ml): 0.074200
Solubility(mol/l): 0.000328
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.62
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.02
75784539

C=CCC[C@@H]1[NH2+]CCc2c1c1cc[nH]c1cc2
Physiochemical Properties
Formula: C15H19N2
Mol.Weight: 227.32
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 2
MR: 77.36
TPSA: 32.40

Lipophilicity
ILOGP: 2.48
XLOGP3: 2.95
WLOGP: 1.59

MLOGP:-1.14
Silicos ITLogP: 4.08
Consensus LogP:1.99

Water solubility
ESOL
LogS: -3.30
Solubility(mg/ml): 0.113000
Solubility(mol/l): 0.000499
Class: Soluble

Ali
LogS: -3.29
Solubility(mg/ml): 0.116000
Solubility(mol/l): 0.000510
Class: Soluble

SilicosIT
LogS: -5.20
Solubility(mg/ml): 0.001440
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.59
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.62
82311870

CSc1nn(c(n1)N)CC(=O)c1ccccc1
Physiochemical Properties
Formula: C11H12N4OS
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.12
TPSA: 99.10

Lipophilicity
ILOGP: 1.89
XLOGP3: 2.01
WLOGP: 1.47

MLOGP:0.76
Silicos ITLogP: 1.01
Consensus LogP:1.43

Water solubility
ESOL
LogS: -2.86
Solubility(mg/ml): 0.342000
Solubility(mol/l): 0.001380
Class: Soluble

Ali
LogS: -3.72
Solubility(mg/ml): 0.047500
Solubility(mol/l): 0.000191
Class: Soluble

SilicosIT
LogS: -3.05
Solubility(mg/ml): 0.220000
Solubility(mol/l): 0.000885
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: -6.39
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: 2.23
29559018

c1ccc(cc1)Nc1nccc(n1)c1cccnc1
Physiochemical Properties
Formula: C15H12N4
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:18
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 74.81
TPSA: 50.70

Lipophilicity
ILOGP: 2.19
XLOGP3: 2.67
WLOGP: 3.28

MLOGP:1.66
Silicos ITLogP: 2.66
Consensus LogP:2.49

Water solubility
ESOL
LogS: -3.56
Solubility(mg/ml): 0.067700
Solubility(mol/l): 0.000273
Class: Soluble

Ali
LogS: -3.39
Solubility(mg/ml): 0.102000
Solubility(mol/l): 0.000411
Class: Soluble

SilicosIT
LogS: -6.37
Solubility(mg/ml): 0.000106
Solubility(mol/l): 0.000000
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.92
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: 2.41
8160699

O=C(CNC(=O)c1cccc(c1)C)NCC(=O)N
Physiochemical Properties
Formula: C12H15N3O3
Mol.Weight: 249.27
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 7
H-bond acceptors: 3
H-bond donors: 3
MR: 64.73
TPSA: 101.29

Lipophilicity
ILOGP: 1.43
XLOGP3: 0.29
WLOGP: -0.67

MLOGP:-0.01
Silicos ITLogP: 0.48
Consensus LogP:0.30

Water solubility
ESOL
LogS: -1.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.044400
Class: Very soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.610000
Solubility(mol/l): 0.010500
Class: Very soluble

SilicosIT
LogS: -3.19
Solubility(mg/ml): 0.161000
Solubility(mol/l): 0.000646
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.61
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: 1.59
82311857

CNc1nc(c(s1)C(=O)Nc1ccccc1)N
Physiochemical Properties
Formula: C11H12N4OS
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 70.04
TPSA: 108.28

Lipophilicity
ILOGP: 2.04
XLOGP3: 2.64
WLOGP: 1.65

MLOGP:0.89
Silicos ITLogP: 1.68
Consensus LogP:1.78

Water solubility
ESOL
LogS: -3.26
Solubility(mg/ml): 0.137000
Solubility(mol/l): 0.000553
Class: Soluble

Ali
LogS: -4.56
Solubility(mg/ml): 0.006770
Solubility(mol/l): 0.000027
Class: Moderately soluble

SilicosIT
LogS: -3.90
Solubility(mg/ml): 0.031500
Solubility(mol/l): 0.000127
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: -5.94
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: 2.76
95529324

CCc1nn(c(c1C)NC(=O)NCC(=O)N)C
Physiochemical Properties
Formula: C10H17N5O2
Mol.Weight: 239.27
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 63.45
TPSA: 102.04

Lipophilicity
ILOGP: 1.00
XLOGP3: -0.29
WLOGP: -0.29

MLOGP:-0.02
Silicos ITLogP: -0.49
Consensus LogP:-0.02

Water solubility
ESOL
LogS: -0.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.109000
Class: Very soluble

Ali
LogS: -1.39
Solubility(mg/ml): 9.680000
Solubility(mol/l): 0.040400
Class: Very soluble

SilicosIT
LogS: -2.03
Solubility(mg/ml): 2.230000
Solubility(mol/l): 0.009330
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.97
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: 2.68
40724139

CCOc1ccccc1Nc1ncnc(c1N)N
Physiochemical Properties
Formula: C12H15N5O
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 71.68
TPSA: 99.08

Lipophilicity
ILOGP: 1.79
XLOGP3: 1.39
WLOGP: 1.80

MLOGP:0.26
Silicos ITLogP: 0.55
Consensus LogP:1.16

Water solubility
ESOL
LogS: -2.47
Solubility(mg/ml): 0.839000
Solubility(mol/l): 0.003420
Class: Soluble

Ali
LogS: -3.07
Solubility(mg/ml): 0.207000
Solubility(mol/l): 0.000843
Class: Soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.81
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
52880997

O=C([C@@](c1ccccc1)(N)C)Nc1cccnc1
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 70.43
TPSA: 68.01

Lipophilicity
ILOGP: 1.79
XLOGP3: 1.00
WLOGP: 1.59

MLOGP:0.88
Silicos ITLogP: 1.59
Consensus LogP:1.37

Water solubility
ESOL
LogS: -2.20
Solubility(mg/ml): 1.540000
Solubility(mol/l): 0.006380
Class: Soluble

Ali
LogS: -2.02
Solubility(mg/ml): 2.320000
Solubility(mol/l): 0.009610
Class: Soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: 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: 2.38
22205721

Nc1nc(Nc2nc(N)nc(n2)N)nc(n1)N
Physiochemical Properties
Formula: C6H9N11
Mol.Weight: 235.21
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 6
H-bond donors: 5
MR: 60.37
TPSA: 193.45

Lipophilicity
ILOGP: 0.75
XLOGP3: -1.16
WLOGP: -1.84

MLOGP:-3.22
Silicos ITLogP: -3.03
Consensus LogP:-1.70

Water solubility
ESOL
LogS: -0.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.110000
Class: Very soluble

Ali
LogS: -2.41
Solubility(mg/ml): 0.915000
Solubility(mol/l): 0.003890
Class: Soluble

SilicosIT
LogS: -1.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.049700
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: -8.56
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
5818496

Cc1cccc(c1)COc1ncnc2c1nc[nH]2
Physiochemical Properties
Formula: C13H12N4O
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 67.63
TPSA: 63.69

Lipophilicity
ILOGP: 1.87
XLOGP3: 2.26
WLOGP: 2.09

MLOGP:1.06
Silicos ITLogP: 2.82
Consensus LogP:2.02

Water solubility
ESOL
LogS: -3.17
Solubility(mg/ml): 0.162000
Solubility(mol/l): 0.000673
Class: Soluble

Ali
LogS: -3.23
Solubility(mg/ml): 0.140000
Solubility(mol/l): 0.000584
Class: Soluble

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.41
35732382

O=C(c1c[nH]nc1)Nc1ccc(c(c1F)F)F
Physiochemical Properties
Formula: C10H6F3N3O
Mol.Weight: 241.17
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 52.68
TPSA: 57.78

Lipophilicity
ILOGP: 1.35
XLOGP3: 1.35
WLOGP: 3.15

MLOGP:1.87
Silicos ITLogP: 2.85
Consensus LogP:2.11

Water solubility
ESOL
LogS: -2.47
Solubility(mg/ml): 0.824000
Solubility(mol/l): 0.003420
Class: Soluble

Ali
LogS: -2.17
Solubility(mg/ml): 1.650000
Solubility(mol/l): 0.006830
Class: Soluble

SilicosIT
LogS: -4.60
Solubility(mg/ml): 0.006100
Solubility(mol/l): 0.000025
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: -6.81
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: 1.75
6849619

Cc1cc(OCCSc2ncn[nH]2)cc(c1)C
Physiochemical Properties
Formula: C12H15N3OS
Mol.Weight: 249.33
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 68.86
TPSA: 76.10

Lipophilicity
ILOGP: 1.95
XLOGP3: 3.23
WLOGP: 2.59

MLOGP:1.96
Silicos ITLogP: 3.25
Consensus LogP:2.59

Water solubility
ESOL
LogS: -3.57
Solubility(mg/ml): 0.067200
Solubility(mol/l): 0.000269
Class: Soluble

Ali
LogS: -4.50
Solubility(mg/ml): 0.007870
Solubility(mol/l): 0.000032
Class: Moderately soluble

SilicosIT
LogS: -4.82
Solubility(mg/ml): 0.003770
Solubility(mol/l): 0.000015
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: -5.53
Druglikeness
Lipinski: 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
67704704

Clc1ccc(c(c1)F)NC(=O)c1nocc1
Physiochemical Properties
Formula: C10H6ClFN2O2
Mol.Weight: 240.62
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 55.69
TPSA: 55.13

Lipophilicity
ILOGP: 2.01
XLOGP3: 2.35
WLOGP: 2.95

MLOGP:1.87
Silicos ITLogP: 2.52
Consensus LogP:2.34

Water solubility
ESOL
LogS: -3.12
Solubility(mg/ml): 0.181000
Solubility(mol/l): 0.000753
Class: Soluble

Ali
LogS: -3.15
Solubility(mg/ml): 0.171000
Solubility(mol/l): 0.000712
Class: Soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.005290
Solubility(mol/l): 0.000022
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.10
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
37623189

CCc1ccc(cc1)NC(=O)[C@@H](CC(=O)N)[NH3+]
Physiochemical Properties
Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 67.01
TPSA: 99.83

Lipophilicity
ILOGP: 1.40
XLOGP3: -0.13
WLOGP: -0.52

MLOGP:-3.20
Silicos ITLogP: 0.67
Consensus LogP:-0.36

Water solubility
ESOL
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.081600
Class: Very soluble

Ali
LogS: -1.51
Solubility(mg/ml): 7.260000
Solubility(mol/l): 0.030700
Class: Very soluble

SilicosIT
LogS: -2.88
Solubility(mg/ml): 0.311000
Solubility(mol/l): 0.001320
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.83
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.12
72240807

COC(=O)c1nc(Nc2ccncc2)nc(c1)C
Physiochemical Properties
Formula: C12H12N4O2
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 65.62
TPSA: 77.00

Lipophilicity
ILOGP: 2.16
XLOGP3: 1.59
WLOGP: 1.71

MLOGP:0.46
Silicos ITLogP: 1.48
Consensus LogP:1.48

Water solubility
ESOL
LogS: -2.59
Solubility(mg/ml): 0.635000
Solubility(mol/l): 0.002600
Class: Soluble

Ali
LogS: -2.82
Solubility(mg/ml): 0.371000
Solubility(mol/l): 0.001520
Class: Soluble

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.011700
Solubility(mol/l): 0.000048
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.66
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
32101991

C[NH+]([C@H](c1ccccc1)C(=O)[O-])Cc1ccco1
Physiochemical Properties
Formula: C14H15NO3
Mol.Weight: 245.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 66.57
TPSA: 57.71

Lipophilicity
ILOGP: 2.21
XLOGP3: -0.13
WLOGP: -0.69

MLOGP:-2.62
Silicos ITLogP: 1.84
Consensus LogP:0.12

Water solubility
ESOL
LogS: -1.40
Solubility(mg/ml): 9.740000
Solubility(mol/l): 0.039700
Class: Very soluble

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

SilicosIT
LogS: -3.69
Solubility(mg/ml): 0.050700
Solubility(mol/l): 0.000207
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.89
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.65
35781529

CCn1ncc(c1)Nc1ncnc2c1nc[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: 2
MR: 63.08
TPSA: 84.31

Lipophilicity
ILOGP: 1.34
XLOGP3: 0.59
WLOGP: 1.31

MLOGP:-0.28
Silicos ITLogP: 0.49
Consensus LogP:0.69

Water solubility
ESOL
LogS: -2.04
Solubility(mg/ml): 2.070000
Solubility(mol/l): 0.009030
Class: Soluble

Ali
LogS: -1.93
Solubility(mg/ml): 2.670000
Solubility(mol/l): 0.011600
Class: Very soluble

SilicosIT
LogS: -3.55
Solubility(mg/ml): 0.065100
Solubility(mol/l): 0.000284
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.28
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: 2.52
36939609

COc1ccc(cn1)NC(=O)c1cn[nH]c1N
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: 0.81
XLOGP3: 0.49
WLOGP: 0.46

MLOGP:-0.20
Silicos ITLogP: 0.37
Consensus LogP:0.39

Water solubility
ESOL
LogS: -1.81
Solubility(mg/ml): 3.620000
Solubility(mol/l): 0.015500
Class: Very soluble

Ali
LogS: -2.28
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.005200
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: -7.37
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: 2.30
95975733

Fc1cnccc1NC(=O)c1ccoc1C
Physiochemical Properties
Formula: C11H9FN2O2
Mol.Weight: 220.20
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 55.64
TPSA: 55.13

Lipophilicity
ILOGP: 1.86
XLOGP3: 1.25
WLOGP: 2.60

MLOGP:0.79
Silicos ITLogP: 2.36
Consensus LogP:1.77

Water solubility
ESOL
LogS: -2.30
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004970
Class: Soluble

Ali
LogS: -2.01
Solubility(mg/ml): 2.170000
Solubility(mol/l): 0.009860
Class: Soluble

SilicosIT
LogS: -4.43
Solubility(mg/ml): 0.008180
Solubility(mol/l): 0.000037
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: -6.76
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.41
1470178

Cc1ccc(cc1)Nc1ncnc2c1nc[nH]2
Physiochemical Properties
Formula: C12H11N5
Mol.Weight: 225.25
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 66.19
TPSA: 66.49

Lipophilicity
ILOGP: 1.76
XLOGP3: 2.34
WLOGP: 2.40

MLOGP:1.06
Silicos ITLogP: 2.15
Consensus LogP:1.94

Water solubility
ESOL
LogS: -3.23
Solubility(mg/ml): 0.132000
Solubility(mol/l): 0.000587
Class: Soluble

Ali
LogS: -3.38
Solubility(mg/ml): 0.094800
Solubility(mol/l): 0.000421
Class: Soluble

SilicosIT
LogS: -5.13
Solubility(mg/ml): 0.001670
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.01
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30
49476707

O=C(Nc1c[nH]nc1C)Cc1cccc(c1)F
Physiochemical Properties
Formula: C12H12FN3O
Mol.Weight: 233.24
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 62.31
TPSA: 57.78

Lipophilicity
ILOGP: 1.53
XLOGP3: 1.49
WLOGP: 2.27

MLOGP:1.61
Silicos ITLogP: 2.84
Consensus LogP:1.95

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.848000
Solubility(mol/l): 0.003630
Class: Soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.004890
Class: Soluble

SilicosIT
LogS: -4.83
Solubility(mg/ml): 0.003440
Solubility(mol/l): 0.000015
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.66
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: 2.03
22538399

CSc1ccccc1NC(=O)c1coc(n1)C
Physiochemical Properties
Formula: C12H12N2O2S
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.40
TPSA: 80.43

Lipophilicity
ILOGP: 2.88
XLOGP3: 2.42
WLOGP: 2.77

MLOGP:1.33
Silicos ITLogP: 2.52
Consensus LogP:2.38

Water solubility
ESOL
LogS: -3.12
Solubility(mg/ml): 0.189000
Solubility(mol/l): 0.000761
Class: Soluble

Ali
LogS: -3.75
Solubility(mg/ml): 0.044000
Solubility(mol/l): 0.000177
Class: Soluble

SilicosIT
LogS: -4.65
Solubility(mg/ml): 0.005600
Solubility(mol/l): 0.000023
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -6.10
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.54
49476800

O=C(Cc1c(C)nn(c1C)C)Nc1c[nH]nc1C
Physiochemical Properties
Formula: C12H17N5O
Mol.Weight: 247.30
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.42
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 69.33
TPSA: 75.60

Lipophilicity
ILOGP: 1.24
XLOGP3: 0.50
WLOGP: 1.06

MLOGP:0.41
Silicos ITLogP: 1.85
Consensus LogP:1.01

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

Ali
LogS: -1.66
Solubility(mg/ml): 5.440000
Solubility(mol/l): 0.022000
Class: Very soluble

SilicosIT
LogS: -3.73
Solubility(mg/ml): 0.046600
Solubility(mol/l): 0.000188
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: -7.45
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
50706738

Nc1ccnc(c1)C(=O)Nc1cccc(c1C)F
Physiochemical Properties
Formula: C13H12FN3O
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 67.78
TPSA: 68.01

Lipophilicity
ILOGP: 1.52
XLOGP3: 1.80
WLOGP: 2.60

MLOGP:1.56
Silicos ITLogP: 2.23
Consensus LogP:1.94

Water solubility
ESOL
LogS: -2.79
Solubility(mg/ml): 0.398000
Solubility(mol/l): 0.001620
Class: Soluble

Ali
LogS: -2.85
Solubility(mg/ml): 0.349000
Solubility(mol/l): 0.001420
Class: Soluble

SilicosIT
LogS: -4.86
Solubility(mg/ml): 0.003420
Solubility(mol/l): 0.000014
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: -6.52
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: 2.02
71559042

O=C(N1CC[NH2+]CC1)Nc1c[nH]c2c1cccc2
Physiochemical Properties
Formula: C13H17N4O
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 3
MR: 79.80
TPSA: 64.74

Lipophilicity
ILOGP: 1.83
XLOGP3: 0.58
WLOGP: -0.37

MLOGP:-2.73
Silicos ITLogP: 1.24
Consensus LogP:0.11

Water solubility
ESOL
LogS: -1.90
Solubility(mg/ml): 3.100000
Solubility(mol/l): 0.012600
Class: Very soluble

Ali
LogS: -1.51
Solubility(mg/ml): 7.540000
Solubility(mol/l): 0.030700
Class: Very soluble

SilicosIT
LogS: -3.79
Solubility(mg/ml): 0.040100
Solubility(mol/l): 0.000163
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: -7.38
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44
15658591

COc1ccc(cn1)NC(=O)c1cc(oc1C)C
Physiochemical Properties
Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 67.14
TPSA: 64.36

Lipophilicity
ILOGP: 2.60
XLOGP3: 1.86
WLOGP: 2.36

MLOGP:0.77
Silicos ITLogP: 2.45
Consensus LogP:2.01

Water solubility
ESOL
LogS: -2.73
Solubility(mg/ml): 0.462000
Solubility(mol/l): 0.001880
Class: Soluble

Ali
LogS: -2.83
Solubility(mg/ml): 0.362000
Solubility(mol/l): 0.001470
Class: Soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.005340
Solubility(mol/l): 0.000022
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.48
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: 2.82
385417

O=C(c1cnoc1C)Nc1cccc(c1)C(=O)C
Physiochemical Properties
Formula: C13H12N2O3
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 65.88
TPSA: 72.20

Lipophilicity
ILOGP: 2.10
XLOGP3: 1.29
WLOGP: 2.25

MLOGP:0.83
Silicos ITLogP: 2.33
Consensus LogP:1.76

Water solubility
ESOL
LogS: -2.36
Solubility(mg/ml): 1.080000
Solubility(mol/l): 0.004410
Class: Soluble

Ali
LogS: -2.41
Solubility(mg/ml): 0.959000
Solubility(mol/l): 0.003930
Class: Soluble

SilicosIT
LogS: -4.49
Solubility(mg/ml): 0.007980
Solubility(mol/l): 0.000033
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: -6.87
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: 2.47
83377335

N#Cc1cccc(c1)NCc1ccc2c(c1)[nH]cc2
Physiochemical Properties
Formula: C16H13N3
Mol.Weight: 247.29
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.06
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 76.81
TPSA: 51.61

Lipophilicity
ILOGP: 2.28
XLOGP3: 3.25
WLOGP: 3.31

MLOGP:1.95
Silicos ITLogP: 3.64
Consensus LogP:2.89

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.50
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.86
49476540

O=C(c1ccc(=O)[nH]c1)Nc1c[nH]nc1C
Physiochemical Properties
Formula: C10H10N4O2
Mol.Weight: 218.21
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 58.39
TPSA: 90.64

Lipophilicity
ILOGP: 0.76
XLOGP3: -0.55
WLOGP: 0.47

MLOGP:-0.01
Silicos ITLogP: 1.69
Consensus LogP:0.47

Water solubility
ESOL
LogS: -1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.069600
Class: Very soluble

Ali
LogS: -0.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.131000
Class: Very soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.045400
Solubility(mol/l): 0.000208
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.02
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99
37791601

CCOc1ccc(c(c1)C)NC(=O)c1c[nH]nc1
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: 1.87
XLOGP3: 1.75
WLOGP: 2.18

MLOGP:1.18
Silicos ITLogP: 2.45
Consensus LogP:1.89

Water solubility
ESOL
LogS: -2.59
Solubility(mg/ml): 0.637000
Solubility(mol/l): 0.002600
Class: Soluble

Ali
LogS: -2.77
Solubility(mg/ml): 0.412000
Solubility(mol/l): 0.001680
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: -6.55
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.75
15980001

O=C(c1ccccn1)Nc1cccc2c1cccn2
Physiochemical Properties
Formula: C15H11N3O
Mol.Weight: 249.27
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 73.75
TPSA: 54.88

Lipophilicity
ILOGP: 1.63
XLOGP3: 1.63
WLOGP: 2.69

MLOGP:1.49
Silicos ITLogP: 2.55
Consensus LogP:2.00

Water solubility
ESOL
LogS: -2.84
Solubility(mg/ml): 0.362000
Solubility(mol/l): 0.001450
Class: Soluble

Ali
LogS: -2.40
Solubility(mg/ml): 1.000000
Solubility(mol/l): 0.004030
Class: Soluble

SilicosIT
LogS: -5.85
Solubility(mg/ml): 0.000351
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.66
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.81
49516849

O=C(Nc1c[nH]nc1C)Nc1cccc(c1)C
Physiochemical Properties
Formula: C12H14N4O
Mol.Weight: 230.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 67.24
TPSA: 69.81

Lipophilicity
ILOGP: 1.55
XLOGP3: 1.54
WLOGP: 2.29

MLOGP:1.45
Silicos ITLogP: 1.77
Consensus LogP:1.72

Water solubility
ESOL
LogS: -2.45
Solubility(mg/ml): 0.812000
Solubility(mol/l): 0.003530
Class: Soluble

Ali
LogS: -2.62
Solubility(mg/ml): 0.558000
Solubility(mol/l): 0.002430
Class: Soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: 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: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
72240747

COC(=O)c1nc(Nc2ccccc2)nc(c1)C
Physiochemical Properties
Formula: C13H13N3O2
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 67.82
TPSA: 64.11

Lipophilicity
ILOGP: 2.53
XLOGP3: 2.66
WLOGP: 2.32

MLOGP:1.55
Silicos ITLogP: 2.02
Consensus LogP:2.21

Water solubility
ESOL
LogS: -3.25
Solubility(mg/ml): 0.136000
Solubility(mol/l): 0.000558
Class: Soluble

Ali
LogS: -3.66
Solubility(mg/ml): 0.053500
Solubility(mol/l): 0.000220
Class: Soluble

SilicosIT
LogS: -4.69
Solubility(mg/ml): 0.004960
Solubility(mol/l): 0.000020
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: -5.90
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: 2.39
83380976

Nc1[nH+]cccc1CNc1ccc2c(c1)cccc2
Physiochemical Properties
Formula: C16H16N3
Mol.Weight: 250.32
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.06
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 3
MR: 80.83
TPSA: 52.19

Lipophilicity
ILOGP: 2.25
XLOGP3: 3.23
WLOGP: 2.51

MLOGP:2.39
Silicos ITLogP: 2.84
Consensus LogP:2.65

Water solubility
ESOL
LogS: -3.85
Solubility(mg/ml): 0.035200
Solubility(mol/l): 0.000141
Class: Soluble

Ali
LogS: -4.00
Solubility(mg/ml): 0.025100
Solubility(mol/l): 0.000100
Class: Soluble

SilicosIT
LogS: -6.32
Solubility(mg/ml): 0.000120
Solubility(mol/l): 0.000000
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.53
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: 2.01
62725708

Nc1cnccc1NC(=O)c1cnoc1C
Physiochemical Properties
Formula: C10H10N4O2
Mol.Weight: 218.21
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 57.88
TPSA: 94.04

Lipophilicity
ILOGP: 1.26
XLOGP3: -0.15
WLOGP: 1.03

MLOGP:-0.48
Silicos ITLogP: 0.70
Consensus LogP:0.47

Water solubility
ESOL
LogS: -1.41
Solubility(mg/ml): 8.510000
Solubility(mol/l): 0.039000
Class: Very soluble

Ali
LogS: -1.37
Solubility(mg/ml): 9.300000
Solubility(mol/l): 0.042600
Class: Very soluble

SilicosIT
LogS: -3.42
Solubility(mg/ml): 0.083000
Solubility(mol/l): 0.000380
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.74
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51
83654290

c1ccc(cc1)[C@H]1NCCc2c1c1cc[nH]c1cc2
Physiochemical Properties
Formula: C17H16N2
Mol.Weight: 248.32
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.18
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 2
MR: 82.13
TPSA: 27.82

Lipophilicity
ILOGP: 2.25
XLOGP3: 3.15
WLOGP: 2.70

MLOGP:2.88
Silicos ITLogP: 4.11
Consensus LogP:3.02

Water solubility
ESOL
LogS: -3.88
Solubility(mg/ml): 0.032600
Solubility(mol/l): 0.000131
Class: Soluble

Ali
LogS: -3.40
Solubility(mg/ml): 0.097900
Solubility(mol/l): 0.000394
Class: Soluble

SilicosIT
LogS: -6.46
Solubility(mg/ml): 0.000087
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: -5.58
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.64
1513266

COC(=O)[C@@H](Nc1nc2c(s1)cccc2)C
Physiochemical Properties
Formula: C11H12N2O2S
Mol.Weight: 236.29
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 64.63
TPSA: 79.46

Lipophilicity
ILOGP: 2.50
XLOGP3: 3.02
WLOGP: 2.08

MLOGP:1.50
Silicos ITLogP: 2.69
Consensus LogP:2.36

Water solubility
ESOL
LogS: -3.36
Solubility(mg/ml): 0.103000
Solubility(mol/l): 0.000437
Class: Soluble

Ali
LogS: -4.35
Solubility(mg/ml): 0.010500
Solubility(mol/l): 0.000044
Class: Moderately soluble

SilicosIT
LogS: -3.54
Solubility(mg/ml): 0.068000
Solubility(mol/l): 0.000288
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -5.60
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.05
12539184

Clc1ccnc(c1)C(=O)NCc1cccnc1
Physiochemical Properties
Formula: C12H10ClN3O
Mol.Weight: 247.68
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 64.53
TPSA: 54.88

Lipophilicity
ILOGP: 2.25
XLOGP3: 1.51
WLOGP: 1.91

MLOGP:0.89
Silicos ITLogP: 2.50
Consensus LogP:1.81

Water solubility
ESOL
LogS: -2.59
Solubility(mg/ml): 0.644000
Solubility(mol/l): 0.002600
Class: Soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.330000
Solubility(mol/l): 0.005360
Class: Soluble

SilicosIT
LogS: -5.20
Solubility(mg/ml): 0.001580
Solubility(mol/l): 0.000006
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.83
17201133

Nc1ccc(cc1)C(=O)c1cc2c(o1)cccc2
Physiochemical Properties
Formula: C15H11NO2
Mol.Weight: 237.25
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 70.49
TPSA: 56.23

Lipophilicity
ILOGP: 2.02
XLOGP3: 3.32
WLOGP: 3.25

MLOGP:1.70
Silicos ITLogP: 3.11
Consensus LogP:2.68

Water solubility
ESOL
LogS: -3.89
Solubility(mg/ml): 0.030800
Solubility(mol/l): 0.000130
Class: Soluble

Ali
LogS: -4.18
Solubility(mg/ml): 0.015800
Solubility(mol/l): 0.000067
Class: Moderately soluble

SilicosIT
LogS: -5.40
Solubility(mg/ml): 0.000945
Solubility(mol/l): 0.000004
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.47
37630744

NC(=O)C[C@H](C(=O)NC[C@H]1Cc2c1cccc2)[NH3+]
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 68.17
TPSA: 99.83

Lipophilicity
ILOGP: 1.40
XLOGP3: -1.16
WLOGP: -1.07

MLOGP:-3.59
Silicos ITLogP: 0.70
Consensus LogP:-0.74

Water solubility
ESOL
LogS: -0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.317000
Class: Very soluble

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

SilicosIT
LogS: -2.81
Solubility(mg/ml): 0.382000
Solubility(mol/l): 0.001540
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.64
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.78
48707432

Cc1nccc(n1)C(=O)Nc1ccc(c(c1)F)F
Physiochemical Properties
Formula: C12H9F2N3O
Mol.Weight: 249.22
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 61.13
TPSA: 54.88

Lipophilicity
ILOGP: 2.37
XLOGP3: 1.97
WLOGP: 2.97

MLOGP:1.83
Silicos ITLogP: 2.83
Consensus LogP:2.39

Water solubility
ESOL
LogS: -2.92
Solubility(mg/ml): 0.299000
Solubility(mol/l): 0.001200
Class: Soluble

Ali
LogS: -2.75
Solubility(mg/ml): 0.445000
Solubility(mol/l): 0.001790
Class: Soluble

SilicosIT
LogS: -5.12
Solubility(mg/ml): 0.001890
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: 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: 2.00
62775200

Fc1ccc(c(c1)N)NC(=O)c1c[nH]nc1
Physiochemical Properties
Formula: C10H9FN4O
Mol.Weight: 220.20
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 57.16
TPSA: 83.80

Lipophilicity
ILOGP: 0.78
XLOGP3: 0.47
WLOGP: 1.62

MLOGP:0.75
Silicos ITLogP: 1.29
Consensus LogP:0.98

Water solubility
ESOL
LogS: -1.81
Solubility(mg/ml): 3.390000
Solubility(mol/l): 0.015400
Class: Very soluble

Ali
LogS: -1.80
Solubility(mg/ml): 3.500000
Solubility(mol/l): 0.015900
Class: Very soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.045900
Solubility(mol/l): 0.000208
Class: 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: 1
Leadlikeness: 1
Synthetic Accessibility: 1.64
36165814

O=C(c1cccc2c1cc[nH]2)Nc1ccncc1
Physiochemical Properties
Formula: C14H11N3O
Mol.Weight: 237.26
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 70.31
TPSA: 57.78

Lipophilicity
ILOGP: 1.36
XLOGP3: 1.81
WLOGP: 2.62

MLOGP:1.27
Silicos ITLogP: 2.63
Consensus LogP:1.94

Water solubility
ESOL
LogS: -2.87
Solubility(mg/ml): 0.320000
Solubility(mol/l): 0.001350
Class: Soluble

Ali
LogS: -2.64
Solubility(mg/ml): 0.540000
Solubility(mol/l): 0.002280
Class: Soluble

SilicosIT
LogS: -5.43
Solubility(mg/ml): 0.000871
Solubility(mol/l): 0.000004
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.64
83370367

N#Cc1cnn(c1NCc1ccc(c(c1)C)O)C
Physiochemical Properties
Formula: C13H14N4O
Mol.Weight: 242.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 68.99
TPSA: 73.87

Lipophilicity
ILOGP: 1.99
XLOGP3: 2.32
WLOGP: 1.58

MLOGP:0.91
Silicos ITLogP: 1.49
Consensus LogP:1.66

Water solubility
ESOL
LogS: -3.06
Solubility(mg/ml): 0.212000
Solubility(mol/l): 0.000875
Class: Soluble

Ali
LogS: -3.51
Solubility(mg/ml): 0.074900
Solubility(mol/l): 0.000309
Class: Soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.051100
Solubility(mol/l): 0.000211
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: -6.13
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: 2.20
95977263

O=C(c1cnccn1)NCC(=O)c1cccs1
Physiochemical Properties
Formula: C11H9N3O2S
Mol.Weight: 247.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 62.62
TPSA: 100.19

Lipophilicity
ILOGP: 1.29
XLOGP3: 0.82
WLOGP: 1.15

MLOGP:-0.80
Silicos ITLogP: 2.42
Consensus LogP:0.98

Water solubility
ESOL
LogS: -2.04
Solubility(mg/ml): 2.260000
Solubility(mol/l): 0.009150
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.771000
Solubility(mol/l): 0.003120
Class: Soluble

SilicosIT
LogS: -3.80
Solubility(mg/ml): 0.039400
Solubility(mol/l): 0.000159
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.23
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21
40706889

CNc1ncnc(c1N)Nc1cccc(c1C)C
Physiochemical Properties
Formula: C13H17N5
Mol.Weight: 243.31
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 75.22
TPSA: 75.86

Lipophilicity
ILOGP: 2.07
XLOGP3: 2.44
WLOGP: 2.28

MLOGP:1.08
Silicos ITLogP: 1.57
Consensus LogP:1.89

Water solubility
ESOL
LogS: -3.18
Solubility(mg/ml): 0.160000
Solubility(mol/l): 0.000659
Class: Soluble

Ali
LogS: -3.68
Solubility(mg/ml): 0.051300
Solubility(mol/l): 0.000211
Class: Soluble

SilicosIT
LogS: -5.08
Solubility(mg/ml): 0.002010
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -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
75279704

CC(=O)c1cn(Cc2ccco2)c(=O)n(c1=O)C
Physiochemical Properties
Formula: C12H12N2O4
Mol.Weight: 248.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 64.43
TPSA: 74.21

Lipophilicity
ILOGP: 1.80
XLOGP3: -0.12
WLOGP: 0.39

MLOGP:-0.05
Silicos ITLogP: 1.23
Consensus LogP:0.65

Water solubility
ESOL
LogS: -1.56
Solubility(mg/ml): 6.870000
Solubility(mol/l): 0.027700
Class: Very soluble

Ali
LogS: -0.99
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.103000
Class: Very soluble

SilicosIT
LogS: -2.68
Solubility(mg/ml): 0.517000
Solubility(mol/l): 0.002080
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.90
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
37504155

Clc1ccc(o1)CNc1c(C)n[nH]c1C
Physiochemical Properties
Formula: C10H12ClN3O
Mol.Weight: 225.67
Heavy atoms: 15
Aromatic heavy atoms:10
Fraction Csp3: 0.30
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 59.59
TPSA: 53.85

Lipophilicity
ILOGP: 1.97
XLOGP3: 2.56
WLOGP: 2.54

MLOGP:0.90
Silicos ITLogP: 3.06
Consensus LogP:2.21

Water solubility
ESOL
LogS: -3.15
Solubility(mg/ml): 0.161000
Solubility(mol/l): 0.000712
Class: Soluble

Ali
LogS: -3.34
Solubility(mg/ml): 0.103000
Solubility(mol/l): 0.000459
Class: Soluble

SilicosIT
LogS: -4.82
Solubility(mg/ml): 0.003410
Solubility(mol/l): 0.000015
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -5.86
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: 2.47
72238515

O=C(c1cccnc1)Nc1ncnc2c1[nH]cn2
Physiochemical Properties
Formula: C11H8N6O
Mol.Weight: 240.22
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 63.69
TPSA: 96.45

Lipophilicity
ILOGP: -0.04
XLOGP3: 0.20
WLOGP: 0.81

MLOGP:-0.51
Silicos ITLogP: 1.02
Consensus LogP:0.30

Water solubility
ESOL
LogS: -1.87
Solubility(mg/ml): 3.210000
Solubility(mol/l): 0.013400
Class: Very soluble

Ali
LogS: -1.78
Solubility(mg/ml): 3.950000
Solubility(mol/l): 0.016400
Class: Very soluble

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.011600
Solubility(mol/l): 0.000048
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.62
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: 2.02
97175386

CCC[C@H](C(=O)Nc1ccc(cc1OC)F)C
Physiochemical Properties
Formula: C13H18FNO2
Mol.Weight: 239.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 66.43
TPSA: 38.33

Lipophilicity
ILOGP: 3.14
XLOGP3: 3.37
WLOGP: 3.44

MLOGP:2.78
Silicos ITLogP: 3.15
Consensus LogP:3.18

Water solubility
ESOL
LogS: -3.31
Solubility(mg/ml): 0.117000
Solubility(mol/l): 0.000488
Class: Soluble

Ali
LogS: -3.85
Solubility(mg/ml): 0.033600
Solubility(mol/l): 0.000140
Class: Soluble

SilicosIT
LogS: -4.44
Solubility(mg/ml): 0.008610
Solubility(mol/l): 0.000036
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -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: 2.31
82326766

N#Cc1nn(c(c1C)C(=O)C)Cc1ccccc1
Physiochemical Properties
Formula: C14H13N3O
Mol.Weight: 239.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 0
MR: 67.85
TPSA: 58.68

Lipophilicity
ILOGP: 2.28
XLOGP3: 2.26
WLOGP: 2.31

MLOGP:0.98
Silicos ITLogP: 2.67
Consensus LogP:2.10

Water solubility
ESOL
LogS: -3.00
Solubility(mg/ml): 0.238000
Solubility(mol/l): 0.000997
Class: Soluble

Ali
LogS: -3.13
Solubility(mg/ml): 0.178000
Solubility(mol/l): 0.000744
Class: Soluble

SilicosIT
LogS: -4.15
Solubility(mg/ml): 0.017000
Solubility(mol/l): 0.000071
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.15
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: 2.41
6742505

N#Cc1cccc(c1)COCCc1ccccc1
Physiochemical Properties
Formula: C16H15NO
Mol.Weight: 237.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.19
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 0
MR: 71.31
TPSA: 33.02

Lipophilicity
ILOGP: 2.98
XLOGP3: 3.25
WLOGP: 3.17

MLOGP:2.84
Silicos ITLogP: 4.12
Consensus LogP:3.27

Water solubility
ESOL
LogS: -3.52
Solubility(mg/ml): 0.071300
Solubility(mol/l): 0.000301
Class: Soluble

Ali
LogS: -3.62
Solubility(mg/ml): 0.057300
Solubility(mol/l): 0.000241
Class: Soluble

SilicosIT
LogS: -5.96
Solubility(mg/ml): 0.000259
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.44
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.37
34958260

Clc1cc(nc(n1)N)Nc1c[nH]nc1C
Physiochemical Properties
Formula: C8H9ClN6
Mol.Weight: 224.65
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.12
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 3
MR: 58.10
TPSA: 92.51

Lipophilicity
ILOGP: 0.71
XLOGP3: 1.39
WLOGP: 1.50

MLOGP:0.38
Silicos ITLogP: 1.11
Consensus LogP:1.02

Water solubility
ESOL
LogS: -2.52
Solubility(mg/ml): 0.680000
Solubility(mol/l): 0.003030
Class: Soluble

Ali
LogS: -2.94
Solubility(mg/ml): 0.260000
Solubility(mol/l): 0.001160
Class: Soluble

SilicosIT
LogS: -3.71
Solubility(mg/ml): 0.043700
Solubility(mol/l): 0.000195
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: -6.68
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.48
49469746

Cc1n[nH]cc1Nc1ncnc2c1cccc2
Physiochemical Properties
Formula: C12H11N5
Mol.Weight: 225.25
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 66.19
TPSA: 66.49

Lipophilicity
ILOGP: 1.50
XLOGP3: 2.67
WLOGP: 2.40

MLOGP:1.46
Silicos ITLogP: 2.15
Consensus LogP:2.04

Water solubility
ESOL
LogS: -3.44
Solubility(mg/ml): 0.081900
Solubility(mol/l): 0.000363
Class: Soluble

Ali
LogS: -3.72
Solubility(mg/ml): 0.043100
Solubility(mol/l): 0.000191
Class: Soluble

SilicosIT
LogS: -5.13
Solubility(mg/ml): 0.001670
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
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: 2.31
49469793

Nc1ncnc(n1)Nc1ccc(cc1)C(=O)C
Physiochemical Properties
Formula: C11H11N5O
Mol.Weight: 229.24
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 63.97
TPSA: 93.79

Lipophilicity
ILOGP: 1.73
XLOGP3: 1.19
WLOGP: 1.41

MLOGP:0.18
Silicos ITLogP: 0.75
Consensus LogP:1.05

Water solubility
ESOL
LogS: -2.34
Solubility(mg/ml): 1.060000
Solubility(mol/l): 0.004620
Class: Soluble

Ali
LogS: -2.76
Solubility(mg/ml): 0.402000
Solubility(mol/l): 0.001760
Class: Soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.033700
Solubility(mol/l): 0.000147
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.85
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.72
82295236

CCOC(=O)[C@H](c1cc2c([nH]1)cccc2)C#N
Physiochemical Properties
Formula: C13H12N2O2
Mol.Weight: 228.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 63.53
TPSA: 65.88

Lipophilicity
ILOGP: 1.71
XLOGP3: 2.23
WLOGP: 2.34

MLOGP:1.03
Silicos ITLogP: 2.77
Consensus LogP:2.02

Water solubility
ESOL
LogS: -2.79
Solubility(mg/ml): 0.372000
Solubility(mol/l): 0.001630
Class: Soluble

Ali
LogS: -3.25
Solubility(mg/ml): 0.129000
Solubility(mol/l): 0.000564
Class: Soluble

SilicosIT
LogS: -3.91
Solubility(mg/ml): 0.028300
Solubility(mol/l): 0.000124
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.11
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: 2.60
82328508

Cc1cccc(c1)C(=O)[C@H](Cc1ccccc1)N
Physiochemical Properties
Formula: C16H17NO
Mol.Weight: 239.31
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.19
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 73.60
TPSA: 43.09

Lipophilicity
ILOGP: 2.55
XLOGP3: 3.05
WLOGP: 2.75

MLOGP:2.84
Silicos ITLogP: 3.59
Consensus LogP:2.96

Water solubility
ESOL
LogS: -3.47
Solubility(mg/ml): 0.080200
Solubility(mol/l): 0.000335
Class: Soluble

Ali
LogS: -3.62
Solubility(mg/ml): 0.057300
Solubility(mol/l): 0.000239
Class: Soluble

SilicosIT
LogS: -5.35
Solubility(mg/ml): 0.001070
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: -5.59
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03
5605018

O=C(c1n[nH]cn1)Nc1cccc2c1cccc2
Physiochemical Properties
Formula: C13H10N4O
Mol.Weight: 238.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 68.10
TPSA: 70.67

Lipophilicity
ILOGP: 1.28
XLOGP3: 2.40
WLOGP: 2.02

MLOGP:1.12
Silicos ITLogP: 2.08
Consensus LogP:1.78

Water solubility
ESOL
LogS: -3.25
Solubility(mg/ml): 0.135000
Solubility(mol/l): 0.000565
Class: Soluble

Ali
LogS: -3.53
Solubility(mg/ml): 0.071000
Solubility(mol/l): 0.000298
Class: Soluble

SilicosIT
LogS: -5.06
Solubility(mg/ml): 0.002060
Solubility(mol/l): 0.000009
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91
83378193

NC(=O)C[C@@H](c1nnc(o1)c1cnc(cn1)C)[NH3+]
Physiochemical Properties
Formula: C10H13N6O2
Mol.Weight: 249.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 61.74
TPSA: 135.43

Lipophilicity
ILOGP: 0.74
XLOGP3: -2.52
WLOGP: -1.33

MLOGP:-5.47
Silicos ITLogP: 0.12
Consensus LogP:-1.69

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

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

SilicosIT
LogS: -2.72
Solubility(mg/ml): 0.479000
Solubility(mol/l): 0.001920
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: -9.61
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.51
28819136

O=C(c1ccccn1)Nn1cnc2c1cccc2
Physiochemical Properties
Formula: C13H10N4O
Mol.Weight: 238.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 67.48
TPSA: 59.81

Lipophilicity
ILOGP: 1.20
XLOGP3: 1.97
WLOGP: 1.62

MLOGP:1.66
Silicos ITLogP: 1.04
Consensus LogP:1.50

Water solubility
ESOL
LogS: -2.98
Solubility(mg/ml): 0.251000
Solubility(mol/l): 0.001050
Class: Soluble

Ali
LogS: -2.85
Solubility(mg/ml): 0.335000
Solubility(mol/l): 0.001410
Class: Soluble

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
49474255

Clc1ncnc(n1)N1CCc2c(C1)cccc2
Physiochemical Properties
Formula: C12H11ClN4
Mol.Weight: 246.70
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 0
MR: 69.32
TPSA: 41.91

Lipophilicity
ILOGP: 2.64
XLOGP3: 2.92
WLOGP: 1.55

MLOGP:1.78
Silicos ITLogP: 2.40
Consensus LogP:2.26

Water solubility
ESOL
LogS: -3.67
Solubility(mg/ml): 0.053300
Solubility(mol/l): 0.000216
Class: Soluble

Ali
LogS: -3.46
Solubility(mg/ml): 0.085300
Solubility(mol/l): 0.000346
Class: Soluble

SilicosIT
LogS: -4.58
Solubility(mg/ml): 0.006410
Solubility(mol/l): 0.000026
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.88
50779222

CNc1ccc(nn1)C(=O)NCc1nccs1
Physiochemical Properties
Formula: C10H11N5OS
Mol.Weight: 249.29
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 64.49
TPSA: 108.04

Lipophilicity
ILOGP: 1.89
XLOGP3: 0.33
WLOGP: 0.56

MLOGP:-0.34
Silicos ITLogP: 1.71
Consensus LogP:0.83

Water solubility
ESOL
LogS: -1.74
Solubility(mg/ml): 4.510000
Solubility(mol/l): 0.018100
Class: Very soluble

Ali
LogS: -2.16
Solubility(mg/ml): 1.710000
Solubility(mol/l): 0.006880
Class: Soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.030200
Solubility(mol/l): 0.000121
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: -7.59
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: 2.41
40723908

COc1ccccc1Nc1ncnc(c1N)N
Physiochemical Properties
Formula: C11H13N5O
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 66.88
TPSA: 99.08

Lipophilicity
ILOGP: 1.68
XLOGP3: 1.02
WLOGP: 1.41

MLOGP:-0.02
Silicos ITLogP: 0.20
Consensus LogP:0.86

Water solubility
ESOL
LogS: -2.24
Solubility(mg/ml): 1.330000
Solubility(mol/l): 0.005740
Class: Soluble

Ali
LogS: -2.69
Solubility(mg/ml): 0.472000
Solubility(mol/l): 0.002040
Class: Soluble

SilicosIT
LogS: -3.64
Solubility(mg/ml): 0.053100
Solubility(mol/l): 0.000230
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: -6.99
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: 2.41
19967290

N#Cc1cccc(c1)COCc1ccc(cc1)N
Physiochemical Properties
Formula: C15H14N2O
Mol.Weight: 238.28
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 70.91
TPSA: 59.04

Lipophilicity
ILOGP: 2.27
XLOGP3: -3.41
WLOGP: 2.56

MLOGP:1.98
Silicos ITLogP: 3.02
Consensus LogP:1.28

Water solubility
ESOL
LogS: 0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.000000
Class: Highly soluble

Ali
LogS: 2.75
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -5.20
Solubility(mg/ml): 0.001510
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.17
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.12
40248693

O=C1CCc2c(N1)ccc(c2)[C@@H](c1ccco1)O
Physiochemical Properties
Formula: C14H13NO3
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 69.42
TPSA: 62.47

Lipophilicity
ILOGP: 1.92
XLOGP3: 0.98
WLOGP: 1.35

MLOGP:0.92
Silicos ITLogP: 2.60
Consensus LogP:1.55

Water solubility
ESOL
LogS: -2.29
Solubility(mg/ml): 1.260000
Solubility(mol/l): 0.005180
Class: Soluble

Ali
LogS: -1.88
Solubility(mg/ml): 3.210000
Solubility(mol/l): 0.013200
Class: Very soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.010200
Solubility(mol/l): 0.000042
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.09
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.82
44970481

O=C(Nc1noc(c1)C)NCc1ccc(nc1)C
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 66.22
TPSA: 80.05

Lipophilicity
ILOGP: 2.22
XLOGP3: 0.93
WLOGP: 1.67

MLOGP:0.78
Silicos ITLogP: 1.47
Consensus LogP:1.41

Water solubility
ESOL
LogS: -2.07
Solubility(mg/ml): 2.070000
Solubility(mol/l): 0.008410
Class: Soluble

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

SilicosIT
LogS: -4.62
Solubility(mg/ml): 0.005890
Solubility(mol/l): 0.000024
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: 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: 2.71
62725857

Nc1cnccc1NC(=O)c1scnc1C
Physiochemical Properties
Formula: C10H10N4OS
Mol.Weight: 234.28
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 63.49
TPSA: 109.14

Lipophilicity
ILOGP: 1.35
XLOGP3: 0.77
WLOGP: 1.50

MLOGP:-0.48
Silicos ITLogP: 1.95
Consensus LogP:1.02

Water solubility
ESOL
LogS: -2.09
Solubility(mg/ml): 1.910000
Solubility(mol/l): 0.008160
Class: Soluble

Ali
LogS: -2.64
Solubility(mg/ml): 0.534000
Solubility(mol/l): 0.002280
Class: Soluble

SilicosIT
LogS: -3.48
Solubility(mg/ml): 0.078500
Solubility(mol/l): 0.000335
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: -7.18
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
75912707

O=C(c1nccn1C(C)C)Nc1ccccc1F
Physiochemical Properties
Formula: C13H14FN3O
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.28
TPSA: 46.92

Lipophilicity
ILOGP: 2.35
XLOGP3: 1.98
WLOGP: 3.08

MLOGP:1.73
Silicos ITLogP: 1.99
Consensus LogP:2.23

Water solubility
ESOL
LogS: -2.81
Solubility(mg/ml): 0.384000
Solubility(mol/l): 0.001550
Class: Soluble

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

SilicosIT
LogS: -4.04
Solubility(mg/ml): 0.022800
Solubility(mol/l): 0.000092
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: -6.40
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: 2.07
12390755

O=C(c1ccccc1)Nc1ncnc2n1ncn2
Physiochemical Properties
Formula: C11H8N6O
Mol.Weight: 240.22
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 62.79
TPSA: 85.07

Lipophilicity
ILOGP: 1.46
XLOGP3: 1.04
WLOGP: 0.58

MLOGP:1.12
Silicos ITLogP: -0.06
Consensus LogP:0.83

Water solubility
ESOL
LogS: -2.40
Solubility(mg/ml): 0.949000
Solubility(mol/l): 0.003950
Class: Soluble

Ali
LogS: -2.42
Solubility(mg/ml): 0.920000
Solubility(mol/l): 0.003830
Class: Soluble

SilicosIT
LogS: -3.49
Solubility(mg/ml): 0.077200
Solubility(mol/l): 0.000321
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: -7.03
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.82
36242842

Cc1cnc(c(c1)N)Nc1ccc2c(c1)OCO2
Physiochemical Properties
Formula: C13H13N3O2
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 69.21
TPSA: 69.40

Lipophilicity
ILOGP: 2.13
XLOGP3: 2.22
WLOGP: 2.45

MLOGP:1.35
Silicos ITLogP: 1.84
Consensus LogP:2.00

Water solubility
ESOL
LogS: -3.11
Solubility(mg/ml): 0.190000
Solubility(mol/l): 0.000780
Class: Soluble

Ali
LogS: -3.31
Solubility(mg/ml): 0.119000
Solubility(mol/l): 0.000487
Class: Soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.010100
Solubility(mol/l): 0.000042
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: -6.21
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: 2.62
50698138

Nc1ccnc(c1)C(=O)N[C@H](c1ccccc1)C
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.93
TPSA: 68.01

Lipophilicity
ILOGP: 2.24
XLOGP3: 1.68
WLOGP: 1.84

MLOGP:1.15
Silicos ITLogP: 1.88
Consensus LogP:1.76

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25
37623190

CCc1ccc(cc1)NC(=O)[C@H](CC(=O)N)[NH3+]
Physiochemical Properties
Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 67.01
TPSA: 99.83

Lipophilicity
ILOGP: 1.12
XLOGP3: -0.13
WLOGP: -0.52

MLOGP:-3.20
Silicos ITLogP: 0.67
Consensus LogP:-0.41

Water solubility
ESOL
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.081600
Class: Very soluble

Ali
LogS: -1.51
Solubility(mg/ml): 7.260000
Solubility(mol/l): 0.030700
Class: Very soluble

SilicosIT
LogS: -2.88
Solubility(mg/ml): 0.311000
Solubility(mol/l): 0.001320
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.83
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.12
62725830

Nc1cnccc1NC(=O)c1ccnn1C
Physiochemical Properties
Formula: C10H11N5O
Mol.Weight: 217.23
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 59.90
TPSA: 85.83

Lipophilicity
ILOGP: 0.94
XLOGP3: -0.35
WLOGP: 0.47

MLOGP:-0.48
Silicos ITLogP: -0.22
Consensus LogP:0.07

Water solubility
ESOL
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.052800
Class: Very soluble

Ali
LogS: -0.99
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.102000
Class: Very soluble

SilicosIT
LogS: -2.59
Solubility(mg/ml): 0.557000
Solubility(mol/l): 0.002560
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.87
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: 1.92
98022540

C#Cc1cccc(c1)NC(=O)Nc1ccncc1
Physiochemical Properties
Formula: C14H11N3O
Mol.Weight: 237.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.89
TPSA: 54.02

Lipophilicity
ILOGP: 1.93
XLOGP3: 1.66
WLOGP: 2.40

MLOGP:1.89
Silicos ITLogP: 1.94
Consensus LogP:1.96

Water solubility
ESOL
LogS: -2.59
Solubility(mg/ml): 0.615000
Solubility(mol/l): 0.002590
Class: Soluble

Ali
LogS: -2.41
Solubility(mg/ml): 0.927000
Solubility(mol/l): 0.003910
Class: Soluble

SilicosIT
LogS: -4.68
Solubility(mg/ml): 0.004910
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: -6.57
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: 2.12
95642562

COC(=O)CN[C@@H](c1cccc(c1F)F)C#N
Physiochemical Properties
Formula: C11H10F2N2O2
Mol.Weight: 240.21
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 1
MR: 54.39
TPSA: 62.12

Lipophilicity
ILOGP: 2.11
XLOGP3: 1.40
WLOGP: 1.81

MLOGP:1.58
Silicos ITLogP: 2.24
Consensus LogP:1.83

Water solubility
ESOL
LogS: -2.14
Solubility(mg/ml): 1.730000
Solubility(mol/l): 0.007200
Class: Soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.180000
Solubility(mol/l): 0.004910
Class: Soluble

SilicosIT
LogS: -3.63
Solubility(mg/ml): 0.056300
Solubility(mol/l): 0.000234
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
17838260

O=c1[nH]c(Nc2ccccc2)nc2c1nc[nH]2
Physiochemical Properties
Formula: C11H9N5O
Mol.Weight: 227.22
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 3
MR: 64.05
TPSA: 86.46

Lipophilicity
ILOGP: 0.47
XLOGP3: 1.53
WLOGP: 1.39

MLOGP:0.70
Silicos ITLogP: 1.81
Consensus LogP:1.18

Water solubility
ESOL
LogS: -2.73
Solubility(mg/ml): 0.420000
Solubility(mol/l): 0.001850
Class: Soluble

Ali
LogS: -2.95
Solubility(mg/ml): 0.252000
Solubility(mol/l): 0.001110
Class: Soluble

SilicosIT
LogS: -4.65
Solubility(mg/ml): 0.005090
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: -6.60
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.20
42783521

CCN(c1ncnc(c1)Cl)Cc1ccccc1
Physiochemical Properties
Formula: C13H14ClN3
Mol.Weight: 247.72
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 0
MR: 70.54
TPSA: 29.02

Lipophilicity
ILOGP: 2.67
XLOGP3: 3.48
WLOGP: 3.00

MLOGP:2.49
Silicos ITLogP: 2.88
Consensus LogP:2.90

Water solubility
ESOL
LogS: -3.83
Solubility(mg/ml): 0.036900
Solubility(mol/l): 0.000149
Class: Soluble

Ali
LogS: -3.77
Solubility(mg/ml): 0.041900
Solubility(mol/l): 0.000169
Class: Soluble

SilicosIT
LogS: -5.32
Solubility(mg/ml): 0.001170
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.34
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.82
97374364

O=C(Nc1nc(nn1C)C)Cc1ccc(nc1)C
Physiochemical Properties
Formula: C12H15N5O
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 67.81
TPSA: 72.70

Lipophilicity
ILOGP: 1.84
XLOGP3: 0.84
WLOGP: 0.82

MLOGP:0.37
Silicos ITLogP: 1.29
Consensus LogP:1.03

Water solubility
ESOL
LogS: -2.08
Solubility(mg/ml): 2.050000
Solubility(mol/l): 0.008350
Class: Soluble

Ali
LogS: -1.95
Solubility(mg/ml): 2.750000
Solubility(mol/l): 0.011200
Class: Very soluble

SilicosIT
LogS: -3.75
Solubility(mg/ml): 0.043100
Solubility(mol/l): 0.000176
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.20
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
359137

O=C(c1ccccc1)Nc1ccc2c(c1)cccn2
Physiochemical Properties
Formula: C16H12N2O
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 75.96
TPSA: 41.99

Lipophilicity
ILOGP: 2.31
XLOGP3: 3.21
WLOGP: 3.30

MLOGP:2.59
Silicos ITLogP: 3.10
Consensus LogP:2.90

Water solubility
ESOL
LogS: -3.83
Solubility(mg/ml): 0.037000
Solubility(mol/l): 0.000149
Class: Soluble

Ali
LogS: -3.76
Solubility(mg/ml): 0.042700
Solubility(mol/l): 0.000172
Class: Soluble

SilicosIT
LogS: -6.22
Solubility(mg/ml): 0.000149
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
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: 1.43
27636513

C=CCNC(=O)CNC(=O)c1cc(C)cc(c1)C
Physiochemical Properties
Formula: C14H18N2O2
Mol.Weight: 246.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.29
Rotatable bonds: 7
H-bond acceptors: 2
H-bond donors: 2
MR: 71.13
TPSA: 58.20

Lipophilicity
ILOGP: 2.45
XLOGP3: 1.92
WLOGP: 1.34

MLOGP:1.76
Silicos ITLogP: 2.64
Consensus LogP:2.02

Water solubility
ESOL
LogS: -2.36
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004350
Class: Soluble

Ali
LogS: -2.77
Solubility(mg/ml): 0.422000
Solubility(mol/l): 0.001710
Class: Soluble

SilicosIT
LogS: -4.43
Solubility(mg/ml): 0.009070
Solubility(mol/l): 0.000037
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.86
40444447

O=c1[nH]c(=O)[nH]nc1NCc1nccs1
Physiochemical Properties
Formula: C7H7N5O2S
Mol.Weight: 225.23
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.14
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 54.94
TPSA: 131.77

Lipophilicity
ILOGP: 1.04
XLOGP3: -0.53
WLOGP: -0.82

MLOGP:-0.82
Silicos ITLogP: 2.01
Consensus LogP:0.18

Water solubility
ESOL
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.056600
Class: Very soluble

Ali
LogS: -1.77
Solubility(mg/ml): 3.840000
Solubility(mol/l): 0.017000
Class: Very soluble

SilicosIT
LogS: -2.97
Solubility(mg/ml): 0.240000
Solubility(mol/l): 0.001060
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.05
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.76
59371913

COC(=O)/N=c/1\[nH]c2c(n1C(=O)OC)cccc2
Physiochemical Properties
Formula: C11H11N3O4
Mol.Weight: 249.22
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 61.94
TPSA: 85.68

Lipophilicity
ILOGP: 2.62
XLOGP3: 1.40
WLOGP: 1.25

MLOGP:1.33
Silicos ITLogP: 1.04
Consensus LogP:1.53

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 1.060000
Solubility(mol/l): 0.004230
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.392000
Solubility(mol/l): 0.001570
Class: Soluble

SilicosIT
LogS: -2.30
Solubility(mg/ml): 1.260000
Solubility(mol/l): 0.005060
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: -6.83
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: 2.82
78727130

COc1ccccc1NC(=O)c1nccnc1N
Physiochemical Properties
Formula: C12H12N4O2
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 67.14
TPSA: 90.13

Lipophilicity
ILOGP: 1.55
XLOGP3: 1.13
WLOGP: 1.14

MLOGP:-0.08
Silicos ITLogP: 0.81
Consensus LogP:0.91

Water solubility
ESOL
LogS: -2.30
Solubility(mg/ml): 1.240000
Solubility(mol/l): 0.005060
Class: Soluble

Ali
LogS: -2.62
Solubility(mg/ml): 0.591000
Solubility(mol/l): 0.002420
Class: Soluble

SilicosIT
LogS: -3.94
Solubility(mg/ml): 0.027700
Solubility(mol/l): 0.000114
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: -6.99
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: 2.15
39551560

O=C(c1ccccc1)Nc1cccc2c1[nH]nc2
Physiochemical Properties
Formula: C14H11N3O
Mol.Weight: 237.26
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 70.31
TPSA: 57.78

Lipophilicity
ILOGP: 1.37
XLOGP3: 2.39
WLOGP: 2.62

MLOGP:2.08
Silicos ITLogP: 2.63
Consensus LogP:2.22

Water solubility
ESOL
LogS: -3.24
Solubility(mg/ml): 0.138000
Solubility(mol/l): 0.000582
Class: Soluble

Ali
LogS: -3.24
Solubility(mg/ml): 0.135000
Solubility(mol/l): 0.000569
Class: Soluble

SilicosIT
LogS: -5.43
Solubility(mg/ml): 0.000871
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: 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: 1.81
72361413

Cc1cccc(n1)C[NH+]1CCC[C@@H]1c1n[nH]cc1
Physiochemical Properties
Formula: C14H19N4
Mol.Weight: 243.33
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.43
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 75.69
TPSA: 46.01

Lipophilicity
ILOGP: 2.02
XLOGP3: 1.47
WLOGP: 0.18

MLOGP:-2.54
Silicos ITLogP: 2.74
Consensus LogP:0.77

Water solubility
ESOL
LogS: -2.53
Solubility(mg/ml): 0.720000
Solubility(mol/l): 0.002960
Class: Soluble

Ali
LogS: -2.04
Solubility(mg/ml): 2.200000
Solubility(mol/l): 0.009060
Class: Soluble

SilicosIT
LogS: -4.39
Solubility(mg/ml): 0.009840
Solubility(mol/l): 0.000041
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.77
37481802

[NH3+][C@H](C(=O)Nc1ccc(cc1)C)CC(=O)N
Physiochemical Properties
Formula: C11H16N3O2
Mol.Weight: 222.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 62.21
TPSA: 99.83

Lipophilicity
ILOGP: 0.74
XLOGP3: -0.56
WLOGP: -0.77

MLOGP:-3.49
Silicos ITLogP: 0.29
Consensus LogP:-0.76

Water solubility
ESOL
LogS: -0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.154000
Class: Very soluble

Ali
LogS: -1.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.085800
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.05
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99
49516814

O=C(Nc1ccnn1C(C)C)Nc1c[nH]nc1C
Physiochemical Properties
Formula: C11H16N6O
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 68.94
TPSA: 87.63

Lipophilicity
ILOGP: 1.31
XLOGP3: 0.52
WLOGP: 1.76

MLOGP:0.82
Silicos ITLogP: 0.29
Consensus LogP:0.94

Water solubility
ESOL
LogS: -1.79
Solubility(mg/ml): 4.040000
Solubility(mol/l): 0.016300
Class: Very soluble

Ali
LogS: -1.93
Solubility(mg/ml): 2.910000
Solubility(mol/l): 0.011700
Class: Very soluble

SilicosIT
LogS: -3.03
Solubility(mg/ml): 0.230000
Solubility(mol/l): 0.000927
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: -7.45
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.72
83374607

[NH3+]Cc1ccccc1C(=O)c1ccc(cc1)Cl
Physiochemical Properties
Formula: C14H13ClNO
Mol.Weight: 246.71
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 70.26
TPSA: 44.71

Lipophilicity
ILOGP: 2.28
XLOGP3: 2.75
WLOGP: 2.16

MLOGP:-0.83
Silicos ITLogP: 3.65
Consensus LogP:2.00

Water solubility
ESOL
LogS: -3.43
Solubility(mg/ml): 0.092400
Solubility(mol/l): 0.000375
Class: Soluble

Ali
LogS: -3.34
Solubility(mg/ml): 0.112000
Solubility(mol/l): 0.000453
Class: Soluble

SilicosIT
LogS: -5.53
Solubility(mg/ml): 0.000726
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.85
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.82
19875351

C#CCNCc1cccc(c1)Oc1ccccc1
Physiochemical Properties
Formula: C16H15NO
Mol.Weight: 237.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.12
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 73.31
TPSA: 21.26

Lipophilicity
ILOGP: 3.12
XLOGP3: 2.86
WLOGP: 3.13

MLOGP:3.37
Silicos ITLogP: 3.65
Consensus LogP:3.23

Water solubility
ESOL
LogS: -3.28
Solubility(mg/ml): 0.126000
Solubility(mol/l): 0.000529
Class: Soluble

Ali
LogS: -2.97
Solubility(mg/ml): 0.257000
Solubility(mol/l): 0.001080
Class: Soluble

SilicosIT
LogS: -5.61
Solubility(mg/ml): 0.000589
Solubility(mol/l): 0.000002
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.99
36736200

CCOc1ccccc1CNc1c(C)n[nH]c1C
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: 73.61
TPSA: 49.94

Lipophilicity
ILOGP: 2.48
XLOGP3: 2.83
WLOGP: 2.69

MLOGP:1.68
Silicos ITLogP: 3.41
Consensus LogP:2.62

Water solubility
ESOL
LogS: -3.27
Solubility(mg/ml): 0.133000
Solubility(mol/l): 0.000542
Class: Soluble

Ali
LogS: -3.54
Solubility(mg/ml): 0.071300
Solubility(mol/l): 0.000291
Class: Soluble

SilicosIT
LogS: -5.52
Solubility(mg/ml): 0.000737
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.79
Druglikeness
Lipinski: 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
35238120

C[C@H](c1ccco1)Nc1ncnc2c1nc[nH]2
Physiochemical Properties
Formula: C11H11N5O
Mol.Weight: 229.24
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 62.55
TPSA: 79.63

Lipophilicity
ILOGP: 1.60
XLOGP3: 1.41
WLOGP: 1.60

MLOGP:-0.27
Silicos ITLogP: 1.62
Consensus LogP:1.19

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

Ali
LogS: -2.69
Solubility(mg/ml): 0.472000
Solubility(mol/l): 0.002060
Class: Soluble

SilicosIT
LogS: -4.39
Solubility(mg/ml): 0.009300
Solubility(mol/l): 0.000041
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.87
35184067

Fc1cccc(c1)OCC(=O)c1ccn(c1)C
Physiochemical Properties
Formula: C13H12FNO2
Mol.Weight: 233.24
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 0
MR: 61.86
TPSA: 31.23

Lipophilicity
ILOGP: 2.54
XLOGP3: 2.14
WLOGP: 2.85

MLOGP:1.51
Silicos ITLogP: 2.65
Consensus LogP:2.34

Water solubility
ESOL
LogS: -2.85
Solubility(mg/ml): 0.330000
Solubility(mol/l): 0.001420
Class: Soluble

Ali
LogS: -2.43
Solubility(mg/ml): 0.871000
Solubility(mol/l): 0.003740
Class: Soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.20
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.98
82781593

COc1cccc2c1c1ccc(cc1[C@H]2[NH3+])Cl
Physiochemical Properties
Formula: C14H13ClNO
Mol.Weight: 246.71
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 1
MR: 70.36
TPSA: 36.87

Lipophilicity
ILOGP: 2.44
XLOGP3: 2.78
WLOGP: 2.34

MLOGP:-0.87
Silicos ITLogP: 3.43
Consensus LogP:2.02

Water solubility
ESOL
LogS: -3.58
Solubility(mg/ml): 0.065300
Solubility(mol/l): 0.000265
Class: Soluble

Ali
LogS: -3.21
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000616
Class: Soluble

SilicosIT
LogS: -5.35
Solubility(mg/ml): 0.001110
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.83
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.96
394190

Cc1cc(C)nc(n1)Nc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C13H13N5
Mol.Weight: 239.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.15
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 71.16
TPSA: 66.49

Lipophilicity
ILOGP: 1.64
XLOGP3: 2.55
WLOGP: 2.71

MLOGP:1.74
Silicos ITLogP: 2.63
Consensus LogP:2.25

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00
449471

O=C(n1cnnc1N)COc1ccccc1
Physiochemical Properties
Formula: C10H10N4O2
Mol.Weight: 218.21
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 56.93
TPSA: 83.03

Lipophilicity
ILOGP: 1.22
XLOGP3: 1.21
WLOGP: 0.59

MLOGP:0.47
Silicos ITLogP: -0.03
Consensus LogP:0.69

Water solubility
ESOL
LogS: -2.20
Solubility(mg/ml): 1.380000
Solubility(mol/l): 0.006310
Class: Soluble

Ali
LogS: -2.55
Solubility(mg/ml): 0.614000
Solubility(mol/l): 0.002820
Class: Soluble

SilicosIT
LogS: -2.30
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.005050
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: 1.95
1749403

Fc1cccc(c1)C(=O)Nc1c(N)ncnc1N
Physiochemical Properties
Formula: C11H10FN5O
Mol.Weight: 247.23
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 65.01
TPSA: 106.92

Lipophilicity
ILOGP: 1.23
XLOGP3: 0.44
WLOGP: 1.28

MLOGP:0.45
Silicos ITLogP: 0.49
Consensus LogP:0.78

Water solubility
ESOL
LogS: -1.95
Solubility(mg/ml): 2.800000
Solubility(mol/l): 0.011300
Class: Very soluble

Ali
LogS: -2.25
Solubility(mg/ml): 1.380000
Solubility(mol/l): 0.005580
Class: Soluble

SilicosIT
LogS: -3.74
Solubility(mg/ml): 0.045300
Solubility(mol/l): 0.000183
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.50
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.04
80443121

Nc1ccc(cc1)Oc1ccc2c(c1)[nH]cn2
Physiochemical Properties
Formula: C13H11N3O
Mol.Weight: 225.25
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 67.01
TPSA: 63.93

Lipophilicity
ILOGP: 1.42
XLOGP3: 2.66
WLOGP: 2.95

MLOGP:1.62
Silicos ITLogP: 2.34
Consensus LogP:2.20

Water solubility
ESOL
LogS: -3.43
Solubility(mg/ml): 0.083100
Solubility(mol/l): 0.000369
Class: Soluble

Ali
LogS: -3.65
Solubility(mg/ml): 0.050000
Solubility(mol/l): 0.000222
Class: Soluble

SilicosIT
LogS: -4.82
Solubility(mg/ml): 0.003430
Solubility(mol/l): 0.000015
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: -5.79
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.87
83355563

Cc1ccc(c(c1)NCc1ccc[nH+]c1N)C
Physiochemical Properties
Formula: C14H18N3
Mol.Weight: 228.31
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.21
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 3
MR: 73.26
TPSA: 52.19

Lipophilicity
ILOGP: 2.26
XLOGP3: 2.71
WLOGP: 1.98

MLOGP:2.08
Silicos ITLogP: 2.78
Consensus LogP:2.36

Water solubility
ESOL
LogS: -3.29
Solubility(mg/ml): 0.118000
Solubility(mol/l): 0.000516
Class: Soluble

Ali
LogS: -3.46
Solubility(mg/ml): 0.079300
Solubility(mol/l): 0.000347
Class: Soluble

SilicosIT
LogS: -5.42
Solubility(mg/ml): 0.000866
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.77
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03
83360629

NC(=O)C[C@H](c1nnc(o1)c1ncccn1)[NH3+]
Physiochemical Properties
Formula: C9H11N6O2
Mol.Weight: 235.22
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 56.78
TPSA: 135.43

Lipophilicity
ILOGP: 0.92
XLOGP3: -2.50
WLOGP: -1.64

MLOGP:-5.37
Silicos ITLogP: -0.34
Consensus LogP:-1.79

Water solubility
ESOL
LogS: 0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.150000
Class: Highly soluble

Ali
LogS: 0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.580000
Class: Highly soluble

SilicosIT
LogS: -2.33
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004680
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: -9.51
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.17
96987245

Cc1cccc(c1)[C@H]([C@@H](Cc1ccncc1)[NH3+])O
Physiochemical Properties
Formula: C15H19N2O
Mol.Weight: 243.32
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 73.40
TPSA: 60.76

Lipophilicity
ILOGP: 2.34
XLOGP3: 1.45
WLOGP: 0.95

MLOGP:-2.29
Silicos ITLogP: 2.71
Consensus LogP:1.03

Water solubility
ESOL
LogS: -2.49
Solubility(mg/ml): 0.785000
Solubility(mol/l): 0.003230
Class: Soluble

Ali
LogS: -2.33
Solubility(mg/ml): 1.130000
Solubility(mol/l): 0.004660
Class: Soluble

SilicosIT
LogS: -4.50
Solubility(mg/ml): 0.007640
Solubility(mol/l): 0.000031
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: -6.75
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: 2.48
49476455

COc1ccc(cn1)C(=O)Nc1c[nH]nc1C
Physiochemical Properties
Formula: C11H12N4O2
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 62.05
TPSA: 79.90

Lipophilicity
ILOGP: 1.47
XLOGP3: 0.69
WLOGP: 1.18

MLOGP:0.22
Silicos ITLogP: 1.56
Consensus LogP:1.02

Water solubility
ESOL
LogS: -1.93
Solubility(mg/ml): 2.730000
Solubility(mol/l): 0.011800
Class: Very soluble

Ali
LogS: -1.95
Solubility(mg/ml): 2.640000
Solubility(mol/l): 0.011300
Class: Very soluble

SilicosIT
LogS: -3.90
Solubility(mg/ml): 0.029000
Solubility(mol/l): 0.000125
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.23
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17
38435622

COc1cccc2c1[nH]cc(c2=O)C(=O)C
Physiochemical Properties
Formula: C12H11NO3
Mol.Weight: 217.22
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 61.26
TPSA: 59.16

Lipophilicity
ILOGP: 1.58
XLOGP3: 1.42
WLOGP: 1.74

MLOGP:0.17
Silicos ITLogP: 2.91
Consensus LogP:1.57

Water solubility
ESOL
LogS: -2.41
Solubility(mg/ml): 0.841000
Solubility(mol/l): 0.003870
Class: Soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.005410
Class: Soluble

SilicosIT
LogS: -4.08
Solubility(mg/ml): 0.018100
Solubility(mol/l): 0.000083
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: -6.62
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.83
40706968

CNc1ncnc(c1N)Nc1ccccc1OC
Physiochemical Properties
Formula: C12H15N5O
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 71.78
TPSA: 85.09

Lipophilicity
ILOGP: 2.03
XLOGP3: 1.69
WLOGP: 1.67

MLOGP:0.26
Silicos ITLogP: 0.62
Consensus LogP:1.25

Water solubility
ESOL
LogS: -2.65
Solubility(mg/ml): 0.543000
Solubility(mol/l): 0.002210
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.199000
Solubility(mol/l): 0.000809
Class: Soluble

SilicosIT
LogS: -4.43
Solubility(mg/ml): 0.009010
Solubility(mol/l): 0.000037
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: -6.60
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.53
49515501

Clc1ccc(cc1)[C@H](Nc1cccc(c1)N)C
Physiochemical Properties
Formula: C14H15ClN2
Mol.Weight: 246.74
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 2
MR: 74.46
TPSA: 38.05

Lipophilicity
ILOGP: 2.44
XLOGP3: 3.75
WLOGP: 3.59

MLOGP:3.47
Silicos ITLogP: 3.16
Consensus LogP:3.28

Water solubility
ESOL
LogS: -4.06
Solubility(mg/ml): 0.021700
Solubility(mol/l): 0.000088
Class: Moderately soluble

Ali
LogS: -4.24
Solubility(mg/ml): 0.014100
Solubility(mol/l): 0.000057
Class: Moderately soluble

SilicosIT
LogS: -5.66
Solubility(mg/ml): 0.000535
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log kp: -5.14
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 2
Synthetic Accessibility: 2.17
82286690

O=C(Nc1ccnn1C)Cc1ccc(cc1)Cl
Physiochemical Properties
Formula: C12H12ClN3O
Mol.Weight: 249.70
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 67.30
TPSA: 46.92

Lipophilicity
ILOGP: 2.06
XLOGP3: 1.97
WLOGP: 2.06

MLOGP:2.15
Silicos ITLogP: 2.01
Consensus LogP:2.05

Water solubility
ESOL
LogS: -2.84
Solubility(mg/ml): 0.358000
Solubility(mol/l): 0.001430
Class: Soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.656000
Solubility(mol/l): 0.002630
Class: Soluble

SilicosIT
LogS: -4.34
Solubility(mg/ml): 0.011400
Solubility(mol/l): 0.000046
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.42
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: 1.88
83369635

Cc1cccc(c1)CNc1cccc(c1)[C@H](O)C
Physiochemical Properties
Formula: C16H19NO
Mol.Weight: 241.33
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 76.14
TPSA: 32.26

Lipophilicity
ILOGP: 3.00
XLOGP3: 3.28
WLOGP: 2.99

MLOGP:3.19
Silicos ITLogP: 3.64
Consensus LogP:3.22

Water solubility
ESOL
LogS: -3.63
Solubility(mg/ml): 0.056300
Solubility(mol/l): 0.000233
Class: Soluble

Ali
LogS: -3.63
Solubility(mg/ml): 0.056300
Solubility(mol/l): 0.000233
Class: Soluble

SilicosIT
LogS: -5.62
Solubility(mg/ml): 0.000572
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.44
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.23
442502

CCc1cccc(c1NC(=O)c1ccoc1C)C
Physiochemical Properties
Formula: C15H17NO2
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 72.63
TPSA: 42.24

Lipophilicity
ILOGP: 2.90
XLOGP3: 3.38
WLOGP: 3.52

MLOGP:2.30
Silicos ITLogP: 3.84
Consensus LogP:3.19

Water solubility
ESOL
LogS: -3.67
Solubility(mg/ml): 0.052500
Solubility(mol/l): 0.000216
Class: Soluble

Ali
LogS: -3.95
Solubility(mg/ml): 0.027600
Solubility(mol/l): 0.000113
Class: Soluble

SilicosIT
LogS: -5.70
Solubility(mg/ml): 0.000484
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.38
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51
4708766

N#Cc1nc(N)nc(n1)N(c1ccccc1)CC
Physiochemical Properties
Formula: C12H12N6
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 68.20
TPSA: 91.72

Lipophilicity
ILOGP: 2.20
XLOGP3: 2.06
WLOGP: 1.49

MLOGP:0.46
Silicos ITLogP: 0.62
Consensus LogP:1.37

Water solubility
ESOL
LogS: -2.92
Solubility(mg/ml): 0.287000
Solubility(mol/l): 0.001190
Class: Soluble

Ali
LogS: -3.61
Solubility(mg/ml): 0.058300
Solubility(mol/l): 0.000243
Class: Soluble

SilicosIT
LogS: -3.66
Solubility(mg/ml): 0.052600
Solubility(mol/l): 0.000219
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: 2.35
36226373

COc1ccccc1CNc1[nH+]cc(cc1N)C
Physiochemical Properties
Formula: C14H18N3O
Mol.Weight: 244.31
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 74.79
TPSA: 61.42

Lipophilicity
ILOGP: 2.40
XLOGP3: 2.32
WLOGP: 1.68

MLOGP:1.50
Silicos ITLogP: 2.30
Consensus LogP:2.04

Water solubility
ESOL
LogS: -3.05
Solubility(mg/ml): 0.220000
Solubility(mol/l): 0.000900
Class: Soluble

Ali
LogS: -3.25
Solubility(mg/ml): 0.138000
Solubility(mol/l): 0.000564
Class: Soluble

SilicosIT
LogS: -5.16
Solubility(mg/ml): 0.001690
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.14
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.10
37756949

COC(=O)[C@@H](Nc1nc2c([nH]1)cccc2)C
Physiochemical Properties
Formula: C11H13N3O2
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 61.11
TPSA: 67.01

Lipophilicity
ILOGP: 1.53
XLOGP3: 2.13
WLOGP: 1.35

MLOGP:1.07
Silicos ITLogP: 1.57
Consensus LogP:1.53

Water solubility
ESOL
LogS: -2.69
Solubility(mg/ml): 0.444000
Solubility(mol/l): 0.002030
Class: Soluble

Ali
LogS: -3.17
Solubility(mg/ml): 0.149000
Solubility(mol/l): 0.000678
Class: Soluble

SilicosIT
LogS: -3.48
Solubility(mg/ml): 0.072300
Solubility(mol/l): 0.000330
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: 0.55

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