ADME PROPERTIES of CTLA4 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
26258239

Fc1ccc2c(c1)cc([nH]2)C(=O)Nc1[n-]ncn1
Physiochemical Properties
Formula: C11H7FN5O
Mol.Weight: 244.20
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 61.38
TPSA: 83.56

Lipophilicity
ILOGP: -0.39
XLOGP3: 1.72
WLOGP: 1.54

MLOGP:1.29
Silicos ITLogP: 2.05
Consensus LogP:1.24

Water solubility
ESOL
LogS: -2.82
Solubility(mg/ml): 0.374000
Solubility(mol/l): 0.001530
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.198000
Solubility(mol/l): 0.000811
Class: Soluble

SilicosIT
LogS: -4.55
Solubility(mg/ml): 0.006850
Solubility(mol/l): 0.000028
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: -6.57
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96
20254485

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66
75947408

COc1ccc2c(c1)[nH+]c(n2[C@H](C(=O)[O-])C)N
Physiochemical Properties
Formula: C11H13N3O3
Mol.Weight: 235.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 62.23
TPSA: 94.45

Lipophilicity
ILOGP: 1.22
XLOGP3: 0.97
WLOGP: -0.63

MLOGP:0.53
Silicos ITLogP: 0.12
Consensus LogP:0.44

Water solubility
ESOL
LogS: -2.10
Solubility(mg/ml): 1.850000
Solubility(mol/l): 0.007880
Class: Soluble

Ali
LogS: -2.54
Solubility(mg/ml): 0.677000
Solubility(mol/l): 0.002880
Class: Soluble

SilicosIT
LogS: -1.67
Solubility(mg/ml): 5.020000
Solubility(mol/l): 0.021300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.05
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: 2.56
82538910

[NH3+][C@@H](C(=O)Nc1ccc(cc1)C)CC(=O)[O-]
Physiochemical Properties
Formula: C11H14N2O3
Mol.Weight: 222.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 59.13
TPSA: 96.87

Lipophilicity
ILOGP: 0.98
XLOGP3: -2.19
WLOGP: -1.51

MLOGP:-3.08
Silicos ITLogP: 0.52
Consensus LogP:-1.05

Water solubility
ESOL
LogS: 0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.640000
Class: Highly soluble

Ali
LogS: 0.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.870000
Class: Highly soluble

SilicosIT
LogS: -2.26
Solubility(mg/ml): 1.220000
Solubility(mol/l): 0.005480
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.21
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96
20387867

Cc1cccc(c1)c1ncc(c(=O)[nH]1)N
Physiochemical Properties
Formula: C11H11N3O
Mol.Weight: 201.22
Heavy atoms: 15
Aromatic heavy atoms:12
Fraction Csp3: 0.09
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 59.66
TPSA: 71.77

Lipophilicity
ILOGP: 1.58
XLOGP3: 0.83
WLOGP: 1.34

MLOGP:0.74
Silicos ITLogP: 2.33
Consensus LogP:1.36

Water solubility
ESOL
LogS: -2.14
Solubility(mg/ml): 1.470000
Solubility(mol/l): 0.007300
Class: Soluble

Ali
LogS: -1.92
Solubility(mg/ml): 2.420000
Solubility(mol/l): 0.012000
Class: Very soluble

SilicosIT
LogS: -4.11
Solubility(mg/ml): 0.015600
Solubility(mol/l): 0.000078
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: -6.94
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: 2.08
75414963

[O-]C(=O)[C@@H](n1c(N)[nH+]c2c1cc(C)c(c2)C)C
Physiochemical Properties
Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 65.67
TPSA: 85.22

Lipophilicity
ILOGP: 1.33
XLOGP3: 1.92
WLOGP: -0.03

MLOGP:1.35
Silicos ITLogP: 1.07
Consensus LogP:1.13

Water solubility
ESOL
LogS: -2.76
Solubility(mg/ml): 0.409000
Solubility(mol/l): 0.001760
Class: Soluble

Ali
LogS: -3.33
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000464
Class: Soluble

SilicosIT
LogS: -2.32
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.004810
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58
76171027

C[NH2+][C@@H](C(=O)[O-])Cc1n(C)ncc1C(=O)[O-]
Physiochemical Properties
Formula: C9H12N3O4
Mol.Weight: 226.21
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.44
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 51.78
TPSA: 114.69

Lipophilicity
ILOGP: 0.55
XLOGP3: -3.02
WLOGP: -4.36

MLOGP:-4.42
Silicos ITLogP: -0.75
Consensus LogP:-2.40

Water solubility
ESOL
LogS: 0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.740000
Class: Highly soluble

Ali
LogS: 1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.359000
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: -9.82
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.76
1731777

[O-]C(=O)CNC(=O)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C6H9N2O5
Mol.Weight: 189.15
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 37.58
TPSA: 137.00

Lipophilicity
ILOGP: -0.23
XLOGP3: -4.52
WLOGP: -5.40

MLOGP:-5.57
Silicos ITLogP: -1.85
Consensus LogP:-3.51

Water solubility
ESOL
LogS: 2.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.410000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.66
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 1
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.04
82378168

[O-]C(=O)[C@@H]1CCC[NH2+]c2c1cccc2O
Physiochemical Properties
Formula: C11H13NO3
Mol.Weight: 207.23
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 2
MR: 58.77
TPSA: 76.97

Lipophilicity
ILOGP: 1.24
XLOGP3: 1.54
WLOGP: -1.17

MLOGP:-2.69
Silicos ITLogP: 1.09
Consensus LogP:0.00

Water solubility
ESOL
LogS: -2.33
Solubility(mg/ml): 0.980000
Solubility(mol/l): 0.004730
Class: Soluble

Ali
LogS: -2.77
Solubility(mg/ml): 0.355000
Solubility(mol/l): 0.001720
Class: Soluble

SilicosIT
LogS: -2.13
Solubility(mg/ml): 1.530000
Solubility(mol/l): 0.007360
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.47
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.58
75415788

[O-]C(=O)[C@@H](n1c(N)[nH+]c2c1ccc(c2)Cl)C
Physiochemical Properties
Formula: C10H10ClN3O2
Mol.Weight: 239.66
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 60.75
TPSA: 85.22

Lipophilicity
ILOGP: 1.04
XLOGP3: 2.19
WLOGP: 0.01

MLOGP:1.34
Silicos ITLogP: 0.74
Consensus LogP:1.06

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

Ali
LogS: -3.61
Solubility(mg/ml): 0.058400
Solubility(mol/l): 0.000244
Class: Soluble

SilicosIT
LogS: -2.16
Solubility(mg/ml): 1.660000
Solubility(mol/l): 0.006930
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: -6.21
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: 2.46
76170411

C[NH2+][C@H](C(=O)[O-])Cc1scc(n1)C(=O)[O-]
Physiochemical Properties
Formula: C8H9N2O4S
Mol.Weight: 229.23
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 50.41
TPSA: 138.00

Lipophilicity
ILOGP: 0.74
XLOGP3: -1.97
WLOGP: -3.64

MLOGP:-4.75
Silicos ITLogP: 0.92
Consensus LogP:-1.74

Water solubility
ESOL
LogS: 0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.160000
Class: Highly soluble

Ali
LogS: -0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.394000
Class: Very soluble

SilicosIT
LogS: -0.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.114000
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: -9.10
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.19
19903743

c1ccc(nc1)CNc1cccc2c1nccc2
Physiochemical Properties
Formula: C15H13N3
Mol.Weight: 235.28
Heavy atoms: 18
Aromatic heavy atoms:16
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 73.33
TPSA: 37.81

Lipophilicity
ILOGP: 2.12
XLOGP3: 2.47
WLOGP: 2.90

MLOGP:1.74
Silicos ITLogP: 3.03
Consensus LogP:2.45

Water solubility
ESOL
LogS: -3.31
Solubility(mg/ml): 0.114000
Solubility(mol/l): 0.000485
Class: Soluble

Ali
LogS: -2.91
Solubility(mg/ml): 0.291000
Solubility(mol/l): 0.001240
Class: Soluble

SilicosIT
LogS: -6.31
Solubility(mg/ml): 0.000116
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: -5.98
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.10
4298842

CC([NH2+]Cc1cnc(s1)c1ccccc1)C
Physiochemical Properties
Formula: C13H17N2S
Mol.Weight: 233.35
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 71.00
TPSA: 57.74

Lipophilicity
ILOGP: 3.00
XLOGP3: 2.82
WLOGP: 2.13

MLOGP:-1.62
Silicos ITLogP: 4.20
Consensus LogP:2.11

Water solubility
ESOL
LogS: -3.31
Solubility(mg/ml): 0.115000
Solubility(mol/l): 0.000492
Class: Soluble

Ali
LogS: -3.69
Solubility(mg/ml): 0.047600
Solubility(mol/l): 0.000204
Class: Soluble

SilicosIT
LogS: -5.10
Solubility(mg/ml): 0.001860
Solubility(mol/l): 0.000008
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: -5.72
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.76
82961226

OCCNC(=O)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C6H12N2O4
Mol.Weight: 176.17
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 38.91
TPSA: 117.10

Lipophilicity
ILOGP: -0.24
XLOGP3: -4.80
WLOGP: -4.15

MLOGP:-5.49
Silicos ITLogP: -1.50
Consensus LogP:-3.24

Water solubility
ESOL
LogS: 2.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.620000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.78
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.04
39216740

O=C(c1ccccc1)/N=c/1\cn[nH]cc1C(=O)[O-]
Physiochemical Properties
Formula: C12H8N3O3
Mol.Weight: 242.21
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 59.94
TPSA: 98.24

Lipophilicity
ILOGP: 1.28
XLOGP3: 1.33
WLOGP: -0.49

MLOGP:0.85
Silicos ITLogP: 2.02
Consensus LogP:1.00

Water solubility
ESOL
LogS: -2.47
Solubility(mg/ml): 0.811000
Solubility(mol/l): 0.003350
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.245000
Solubility(mol/l): 0.001010
Class: Soluble

SilicosIT
LogS: -3.55
Solubility(mg/ml): 0.068300
Solubility(mol/l): 0.000282
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
89220184

CC(=O)NCCNc1nccc2c1c(C)n[nH]2
Physiochemical Properties
Formula: C11H15N5O
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 65.58
TPSA: 82.70

Lipophilicity
ILOGP: 1.17
XLOGP3: 0.52
WLOGP: 0.62

MLOGP:0.26
Silicos ITLogP: 1.39
Consensus LogP:0.79

Water solubility
ESOL
LogS: -1.68
Solubility(mg/ml): 4.920000
Solubility(mol/l): 0.021100
Class: Very soluble

Ali
LogS: -1.83
Solubility(mg/ml): 3.470000
Solubility(mol/l): 0.014900
Class: Very soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.015300
Solubility(mol/l): 0.000066
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: -7.35
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: 2.08
9059532

Cc1c(C)[nH]n(c1=O)c1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C12H12N4O
Mol.Weight: 228.25
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.17
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 65.97
TPSA: 66.47

Lipophilicity
ILOGP: 1.22
XLOGP3: 2.12
WLOGP: 1.66

MLOGP:1.83
Silicos ITLogP: 2.59
Consensus LogP:1.88

Water solubility
ESOL
LogS: -3.13
Solubility(mg/ml): 0.168000
Solubility(mol/l): 0.000734
Class: Soluble

Ali
LogS: -3.15
Solubility(mg/ml): 0.163000
Solubility(mol/l): 0.000713
Class: Soluble

SilicosIT
LogS: -4.13
Solubility(mg/ml): 0.016900
Solubility(mol/l): 0.000074
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: -6.19
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: 2.49
35458812

CC[C@H](c1ccc(s1)C)[NH2+]C
Physiochemical Properties
Formula: C9H16NS
Mol.Weight: 170.30
Heavy atoms: 11
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 1
MR: 52.73
TPSA: 44.85

Lipophilicity
ILOGP: 2.72
XLOGP3: 2.34
WLOGP: 1.38

MLOGP:-1.84
Silicos ITLogP: 3.44
Consensus LogP:1.61

Water solubility
ESOL
LogS: -2.51
Solubility(mg/ml): 0.528000
Solubility(mol/l): 0.003100
Class: Soluble

Ali
LogS: -2.92
Solubility(mg/ml): 0.204000
Solubility(mol/l): 0.001200
Class: Soluble

SilicosIT
LogS: -3.33
Solubility(mg/ml): 0.080200
Solubility(mol/l): 0.000471
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: -5.68
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.68
82529240

C=CCNC(=O)[C@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C7H12N2O3
Mol.Weight: 172.18
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.43
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 42.09
TPSA: 96.87

Lipophilicity
ILOGP: 0.78
XLOGP3: -3.47
WLOGP: -2.96

MLOGP:-4.42
Silicos ITLogP: -0.63
Consensus LogP:-2.14

Water solubility
ESOL
LogS: 1.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.638000
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: -9.81
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.16
75947426

[O-]C(=O)[C@@H](n1c(N)[nH+]c2c1ccc(c2)F)C
Physiochemical Properties
Formula: C10H10FN3O2
Mol.Weight: 223.20
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 55.70
TPSA: 85.22

Lipophilicity
ILOGP: 0.88
XLOGP3: 1.29
WLOGP: -0.08

MLOGP:1.20
Silicos ITLogP: 0.52
Consensus LogP:0.76

Water solubility
ESOL
LogS: -2.32
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004780
Class: Soluble

Ali
LogS: -2.68
Solubility(mg/ml): 0.467000
Solubility(mol/l): 0.002090
Class: Soluble

SilicosIT
LogS: -1.82
Solubility(mg/ml): 3.360000
Solubility(mol/l): 0.015000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.75
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
85432618

C[C@@H](CNC(=O)CCc1nc2c([nH]1)cccn2)O
Physiochemical Properties
Formula: C12H16N4O2
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.42
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 67.05
TPSA: 90.90

Lipophilicity
ILOGP: 0.81
XLOGP3: 0.04
WLOGP: 0.39

MLOGP:-0.13
Silicos ITLogP: 1.63
Consensus LogP:0.55

Water solubility
ESOL
LogS: -1.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.041800
Class: Very soluble

Ali
LogS: -1.50
Solubility(mg/ml): 7.820000
Solubility(mol/l): 0.031500
Class: Very soluble

SilicosIT
LogS: -3.62
Solubility(mg/ml): 0.059600
Solubility(mol/l): 0.000240
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.79
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: 2.60
32016265

OCC[NH+]([C@H](C(=O)N)C)CC
Physiochemical Properties
Formula: C7H17N2O2
Mol.Weight: 161.22
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 43.99
TPSA: 67.76

Lipophilicity
ILOGP: 1.30
XLOGP3: -0.71
WLOGP: -2.24

MLOGP:-4.20
Silicos ITLogP: -0.71
Consensus LogP:-1.31

Water solubility
ESOL
LogS: -0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.866000
Class: Very soluble

Ali
LogS: -0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.579000
Class: Very soluble

SilicosIT
LogS: -0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.553000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.79
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91
20074978

Cn1ncc(c1)CNc1cccc2c1nccc2
Physiochemical Properties
Formula: C14H14N4
Mol.Weight: 238.29
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.14
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 72.58
TPSA: 42.74

Lipophilicity
ILOGP: 2.23
XLOGP3: 1.98
WLOGP: 2.24

MLOGP:1.48
Silicos ITLogP: 2.00
Consensus LogP:1.99

Water solubility
ESOL
LogS: -2.98
Solubility(mg/ml): 0.248000
Solubility(mol/l): 0.001040
Class: Soluble

Ali
LogS: -2.50
Solubility(mg/ml): 0.748000
Solubility(mol/l): 0.003140
Class: Soluble

SilicosIT
LogS: -5.08
Solubility(mg/ml): 0.001980
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -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: 2.06
83103554

[O-]C(=O)[C@@H]1CC[NH2+][C@@H]1c1[nH]c2n(c1C)ccn2
Physiochemical Properties
Formula: C11H14N4O2
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:8
Fraction Csp3: 0.45
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 64.10
TPSA: 89.83

Lipophilicity
ILOGP: 1.35
XLOGP3: -1.81
WLOGP: -2.36

MLOGP:-3.65
Silicos ITLogP: 0.39
Consensus LogP:-1.21

Water solubility
ESOL
LogS: -0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.428000
Class: Very soluble

Ali
LogS: 0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.760000
Class: Highly soluble

SilicosIT
LogS: -1.76
Solubility(mg/ml): 4.030000
Solubility(mol/l): 0.017200
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: -9.01
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.20
5396924

Cc1[nH]n(c(=O)c1)c1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C11H10N4O
Mol.Weight: 214.22
Heavy atoms: 16
Aromatic heavy atoms:14
Fraction Csp3: 0.09
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 61.01
TPSA: 66.47

Lipophilicity
ILOGP: 1.00
XLOGP3: 1.75
WLOGP: 1.35

MLOGP:1.96
Silicos ITLogP: 2.13
Consensus LogP:1.64

Water solubility
ESOL
LogS: -2.85
Solubility(mg/ml): 0.301000
Solubility(mol/l): 0.001410
Class: Soluble

Ali
LogS: -2.76
Solubility(mg/ml): 0.370000
Solubility(mol/l): 0.001730
Class: Soluble

SilicosIT
LogS: -3.74
Solubility(mg/ml): 0.038800
Solubility(mol/l): 0.000181
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: -6.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
73271985

O=C([C@H](c1ccccc1)O)Nc1ncc(s1)C
Physiochemical Properties
Formula: C12H12N2O2S
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 67.04
TPSA: 90.46

Lipophilicity
ILOGP: 1.83
XLOGP3: 1.91
WLOGP: 1.61

MLOGP:0.79
Silicos ITLogP: 2.75
Consensus LogP:1.78

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.89
75947416

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

Lipophilicity
ILOGP: 0.43
XLOGP3: 0.51
WLOGP: -1.05

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.55
92051858

O=C(c1n[nH]c(n1)[O-])Nc1ccc2c(c1)COC2
Physiochemical Properties
Formula: C11H9N4O3
Mol.Weight: 245.21
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 59.63
TPSA: 102.96

Lipophilicity
ILOGP: 1.19
XLOGP3: 0.36
WLOGP: 0.74

MLOGP:-0.17
Silicos ITLogP: 1.11
Consensus LogP:0.64

Water solubility
ESOL
LogS: -1.84
Solubility(mg/ml): 3.530000
Solubility(mol/l): 0.014400
Class: Very soluble

Ali
LogS: -2.09
Solubility(mg/ml): 2.010000
Solubility(mol/l): 0.008190
Class: Soluble

SilicosIT
LogS: -3.10
Solubility(mg/ml): 0.193000
Solubility(mol/l): 0.000789
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: -7.54
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
49801000

COC(=O)[C@H](NCc1[nH+]c2n(c1)cccc2)C
Physiochemical Properties
Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 64.37
TPSA: 56.88

Lipophilicity
ILOGP: 2.54
XLOGP3: 1.49
WLOGP: 0.25

MLOGP:0.41
Silicos ITLogP: 0.85
Consensus LogP:1.11

Water solubility
ESOL
LogS: -2.29
Solubility(mg/ml): 1.190000
Solubility(mol/l): 0.005090
Class: Soluble

Ali
LogS: -2.29
Solubility(mg/ml): 1.200000
Solubility(mol/l): 0.005110
Class: Soluble

SilicosIT
LogS: -3.06
Solubility(mg/ml): 0.203000
Solubility(mol/l): 0.000867
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.67
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: 2.60
325035

C1CC[C@@H]([NH2+]1)c1onc(n1)c1ccccc1
Physiochemical Properties
Formula: C12H14N3O
Mol.Weight: 216.26
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 64.69
TPSA: 55.53

Lipophilicity
ILOGP: 2.70
XLOGP3: 1.73
WLOGP: 0.43

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

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

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

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.010400
Solubility(mol/l): 0.000048
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.39
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.27
52345207

CCn1ccnc1COc1ccccc1C(=O)C
Physiochemical Properties
Formula: C14H16N2O2
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 0
MR: 69.47
TPSA: 44.12

Lipophilicity
ILOGP: 2.03
XLOGP3: 1.50
WLOGP: 2.53

MLOGP:0.92
Silicos ITLogP: 2.56
Consensus LogP:1.91

Water solubility
ESOL
LogS: -2.42
Solubility(mg/ml): 0.925000
Solubility(mol/l): 0.003790
Class: Soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.260000
Solubility(mol/l): 0.009240
Class: Soluble

SilicosIT
LogS: -4.21
Solubility(mg/ml): 0.015200
Solubility(mol/l): 0.000062
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: -6.73
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
75414698

[O-]C(=O)[C@@H](n1c(N)[nH+]c2c1cccc2)C
Physiochemical Properties
Formula: C10H11N3O2
Mol.Weight: 205.21
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 55.74
TPSA: 85.22

Lipophilicity
ILOGP: 1.01
XLOGP3: 1.19
WLOGP: -0.64

MLOGP:0.78
Silicos ITLogP: 0.09
Consensus LogP:0.48

Water solubility
ESOL
LogS: -2.17
Solubility(mg/ml): 1.370000
Solubility(mol/l): 0.006700
Class: Soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.545000
Solubility(mol/l): 0.002660
Class: Soluble

SilicosIT
LogS: -1.54
Solubility(mg/ml): 5.890000
Solubility(mol/l): 0.028700
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.71
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
56924309

CCNC(=O)c1csc(n1)Nc1ncccn1
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: 65.05
TPSA: 108.04

Lipophilicity
ILOGP: 2.21
XLOGP3: 1.42
WLOGP: 1.43

MLOGP:-0.07
Silicos ITLogP: 1.71
Consensus LogP:1.34

Water solubility
ESOL
LogS: -2.43
Solubility(mg/ml): 0.928000
Solubility(mol/l): 0.003720
Class: Soluble

Ali
LogS: -3.29
Solubility(mg/ml): 0.127000
Solubility(mol/l): 0.000509
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: -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: 2.65
44896881

O=C(c1ccccn1)Nc1scc(n1)C(=O)C
Physiochemical Properties
Formula: C11H9N3O2S
Mol.Weight: 247.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 64.32
TPSA: 100.19

Lipophilicity
ILOGP: 1.98
XLOGP3: 1.40
WLOGP: 1.80

MLOGP:-0.13
Silicos ITLogP: 2.55
Consensus LogP:1.52

Water solubility
ESOL
LogS: -2.47
Solubility(mg/ml): 0.838000
Solubility(mol/l): 0.003390
Class: Soluble

Ali
LogS: -3.11
Solubility(mg/ml): 0.193000
Solubility(mol/l): 0.000780
Class: Soluble

SilicosIT
LogS: -3.78
Solubility(mg/ml): 0.040900
Solubility(mol/l): 0.000166
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: -6.81
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: 2.47
83703475

[O-]C(=O)C(C[C@@H]1[NH2+]CCc2c1cccc2O)(C)C
Physiochemical Properties
Formula: C14H19NO3
Mol.Weight: 249.31
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 72.37
TPSA: 76.97

Lipophilicity
ILOGP: 2.03
XLOGP3: -0.49
WLOGP: -0.99

MLOGP:-2.15
Silicos ITLogP: 1.96
Consensus LogP:0.07

Water solubility
ESOL
LogS: -1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.074900
Class: Very soluble

Ali
LogS: -0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.219000
Class: Very soluble

SilicosIT
LogS: -3.08
Solubility(mg/ml): 0.207000
Solubility(mol/l): 0.000830
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: -8.17
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: 2.58
51072619

Cc1cccc(c1)NC(=O)c1cccc(n1)Cl
Physiochemical Properties
Formula: C13H11ClN2O
Mol.Weight: 246.69
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 68.43
TPSA: 41.99

Lipophilicity
ILOGP: 2.70
XLOGP3: 3.35
WLOGP: 3.10

MLOGP:2.27
Silicos ITLogP: 3.17
Consensus LogP:2.92

Water solubility
ESOL
LogS: -3.80
Solubility(mg/ml): 0.038700
Solubility(mol/l): 0.000157
Class: Soluble

Ali
LogS: -3.91
Solubility(mg/ml): 0.030400
Solubility(mol/l): 0.000123
Class: Soluble

SilicosIT
LogS: -5.55
Solubility(mg/ml): 0.000694
Solubility(mol/l): 0.000003
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.96
49234207

[O-]C(=O)[C@H]1CC(=O)N(C1)[C@H](Cn1c[nH+]cc1)C
Physiochemical Properties
Formula: C11H15N3O3
Mol.Weight: 237.26
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.55
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 62.76
TPSA: 79.51

Lipophilicity
ILOGP: 1.22
XLOGP3: -0.88
WLOGP: -2.09

MLOGP:-0.42
Silicos ITLogP: -0.21
Consensus LogP:-0.48

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

Ali
LogS: -0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.492000
Class: Very soluble

SilicosIT
LogS: -0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.184000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.37
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: 2.85
59371981

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

Lipophilicity
ILOGP: 0.71
XLOGP3: 0.69
WLOGP: 0.14

MLOGP:0.52
Silicos ITLogP: 1.90
Consensus LogP:0.79

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

Ali
LogS: -2.48
Solubility(mg/ml): 0.795000
Solubility(mol/l): 0.003280
Class: Soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.084200
Solubility(mol/l): 0.000348
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.13
82529298

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97
19797275

Cc1cccc(c1)c1cc2c(s1)c(=O)[nH]cn2
Physiochemical Properties
Formula: C13H10N2OS
Mol.Weight: 242.30
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 70.64
TPSA: 73.99

Lipophilicity
ILOGP: 1.97
XLOGP3: 2.75
WLOGP: 2.96

MLOGP:2.40
Silicos ITLogP: 4.74
Consensus LogP:2.96

Water solubility
ESOL
LogS: -3.66
Solubility(mg/ml): 0.052800
Solubility(mol/l): 0.000218
Class: Soluble

Ali
LogS: -3.96
Solubility(mg/ml): 0.026600
Solubility(mol/l): 0.000110
Class: Soluble

SilicosIT
LogS: -5.42
Solubility(mg/ml): 0.000932
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: -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: 2.60
35114349

OCC([NH2+][C@H](C(=O)NC)C)(C)C
Physiochemical Properties
Formula: C8H19N2O2
Mol.Weight: 175.25
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.88
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 48.83
TPSA: 65.94

Lipophilicity
ILOGP: 1.70
XLOGP3: -0.52
WLOGP: -1.54

MLOGP:-3.86
Silicos ITLogP: -0.11
Consensus LogP:-0.87

Water solubility
ESOL
LogS: -0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.538000
Class: Very soluble

Ali
LogS: -0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.401000
Class: Very soluble

SilicosIT
LogS: -1.40
Solubility(mg/ml): 6.910000
Solubility(mol/l): 0.039400
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03
9927129

[O-]C(=O)[C@H](Sc1c2nc[nH]c2nc([nH+]1)N)C
Physiochemical Properties
Formula: C8H9N5O2S
Mol.Weight: 239.25
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 58.15
TPSA: 147.16

Lipophilicity
ILOGP: 0.38
XLOGP3: 0.59
WLOGP: -1.41

MLOGP:-0.78
Silicos ITLogP: 0.26
Consensus LogP:-0.19

Water solubility
ESOL
LogS: -1.91
Solubility(mg/ml): 2.920000
Solubility(mol/l): 0.012200
Class: Very soluble

Ali
LogS: -3.25
Solubility(mg/ml): 0.133000
Solubility(mol/l): 0.000557
Class: Soluble

SilicosIT
LogS: -1.74
Solubility(mg/ml): 4.400000
Solubility(mol/l): 0.018400
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.34
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.00
56924635

NC(=O)c1csc(n1)Nc1nc(C)cc(n1)C
Physiochemical Properties
Formula: C10H11N5OS
Mol.Weight: 249.29
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 65.27
TPSA: 122.03

Lipophilicity
ILOGP: 2.00
XLOGP3: 1.45
WLOGP: 1.39

MLOGP:-0.07
Silicos ITLogP: 1.91
Consensus LogP:1.33

Water solubility
ESOL
LogS: -2.58
Solubility(mg/ml): 0.656000
Solubility(mol/l): 0.002630
Class: Soluble

Ali
LogS: -3.62
Solubility(mg/ml): 0.060000
Solubility(mol/l): 0.000241
Class: Soluble

SilicosIT
LogS: -3.49
Solubility(mg/ml): 0.081000
Solubility(mol/l): 0.000325
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: -6.79
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: 2.60
76589088

C[C@H]1C[C@H]1NC(=O)c1cccc(n1)n1cccn1
Physiochemical Properties
Formula: C13H14N4O
Mol.Weight: 242.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 66.66
TPSA: 59.81

Lipophilicity
ILOGP: 2.63
XLOGP3: 1.76
WLOGP: 1.41

MLOGP:1.32
Silicos ITLogP: 1.05
Consensus LogP:1.63

Water solubility
ESOL
LogS: -2.64
Solubility(mg/ml): 0.556000
Solubility(mol/l): 0.002300
Class: Soluble

Ali
LogS: -2.63
Solubility(mg/ml): 0.563000
Solubility(mol/l): 0.002330
Class: Soluble

SilicosIT
LogS: -3.32
Solubility(mg/ml): 0.116000
Solubility(mol/l): 0.000481
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: -6.53
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: 2.99
95080165

c1cc(nc(c1)n1ncnc1)n1ncnc1
Physiochemical Properties
Formula: C9H7N7
Mol.Weight: 213.20
Heavy atoms: 16
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 0
MR: 54.07
TPSA: 74.31

Lipophilicity
ILOGP: 1.81
XLOGP3: 1.00
WLOGP: 0.24

MLOGP:0.47
Silicos ITLogP: -0.53
Consensus LogP:0.60

Water solubility
ESOL
LogS: -2.40
Solubility(mg/ml): 0.849000
Solubility(mol/l): 0.003980
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.510000
Solubility(mol/l): 0.007090
Class: Soluble

SilicosIT
LogS: -2.35
Solubility(mg/ml): 0.961000
Solubility(mol/l): 0.004510
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -6.89
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
76684312

[O-]C(=O)[C@H]([C@H](c1c[nH]c2c1ccc(c2)F)O)[NH3+]
Physiochemical Properties
Formula: C11H11FN2O3
Mol.Weight: 238.22
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 57.79
TPSA: 103.79

Lipophilicity
ILOGP: 0.31
XLOGP3: -2.29
WLOGP: -1.20

MLOGP:-3.55
Silicos ITLogP: 1.18
Consensus LogP:-1.11

Water solubility
ESOL
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.855000
Class: Very soluble

Ali
LogS: 0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.420000
Class: Highly soluble

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.64
82529299

[NH3+][C@@H](C(=O)NC(C)C)CC(=O)[O-]
Physiochemical Properties
Formula: C7H14N2O3
Mol.Weight: 174.20
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 42.56
TPSA: 96.87

Lipophilicity
ILOGP: 0.53
XLOGP3: -3.32
WLOGP: -2.74

MLOGP:-4.32
Silicos ITLogP: -0.79
Consensus LogP:-2.13

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

Ali
LogS: 1.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.679000
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: -9.72
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.92
71856487

CCc1csc(n1)NC(=O)c1n[nH]nc1
Physiochemical Properties
Formula: C8H9N5OS
Mol.Weight: 223.25
Heavy atoms: 15
Aromatic heavy atoms:10
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 56.04
TPSA: 111.80

Lipophilicity
ILOGP: 0.32
XLOGP3: 0.96
WLOGP: 0.89

MLOGP:-0.11
Silicos ITLogP: 2.09
Consensus LogP:0.83

Water solubility
ESOL
LogS: -2.06
Solubility(mg/ml): 1.950000
Solubility(mol/l): 0.008740
Class: Soluble

Ali
LogS: -2.90
Solubility(mg/ml): 0.284000
Solubility(mol/l): 0.001270
Class: Soluble

SilicosIT
LogS: -3.08
Solubility(mg/ml): 0.187000
Solubility(mol/l): 0.000838
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.98
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.76
76190361

N#Cc1cccc(c1)c1n[nH]c2c1cc(C#N)cc2
Physiochemical Properties
Formula: C15H8N4
Mol.Weight: 244.25
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 70.96
TPSA: 76.26

Lipophilicity
ILOGP: 1.57
XLOGP3: 2.65
WLOGP: 2.97

MLOGP:1.32
Silicos ITLogP: 3.52
Consensus LogP:2.41

Water solubility
ESOL
LogS: -3.54
Solubility(mg/ml): 0.070100
Solubility(mol/l): 0.000287
Class: Soluble

Ali
LogS: -3.90
Solubility(mg/ml): 0.030600
Solubility(mol/l): 0.000125
Class: Soluble

SilicosIT
LogS: -5.61
Solubility(mg/ml): 0.000605
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.91
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.29
40708961

C=CCNc1ncnc(c1N)Nc1ccccn1
Physiochemical Properties
Formula: C12H14N6
Mol.Weight: 242.28
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 72.22
TPSA: 88.75

Lipophilicity
ILOGP: 1.53
XLOGP3: 1.62
WLOGP: 1.61

MLOGP:0.32
Silicos ITLogP: 0.76
Consensus LogP:1.17

Water solubility
ESOL
LogS: -2.53
Solubility(mg/ml): 0.722000
Solubility(mol/l): 0.002980
Class: Soluble

Ali
LogS: -3.10
Solubility(mg/ml): 0.194000
Solubility(mol/l): 0.000802
Class: Soluble

SilicosIT
LogS: -4.40
Solubility(mg/ml): 0.009670
Solubility(mol/l): 0.000040
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.63
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: 2.72
72366159

Cc1cc(nc(n1)N)N1CCC[C@H]1c1ccn[nH]1
Physiochemical Properties
Formula: C12H16N6
Mol.Weight: 244.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.42
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 72.68
TPSA: 83.72

Lipophilicity
ILOGP: 1.42
XLOGP3: 1.06
WLOGP: 0.73

MLOGP:0.31
Silicos ITLogP: 1.11
Consensus LogP:0.93

Water solubility
ESOL
LogS: -2.34
Solubility(mg/ml): 1.110000
Solubility(mol/l): 0.004540
Class: Soluble

Ali
LogS: -2.41
Solubility(mg/ml): 0.952000
Solubility(mol/l): 0.003900
Class: Soluble

SilicosIT
LogS: -3.26
Solubility(mg/ml): 0.135000
Solubility(mol/l): 0.000553
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: -7.04
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94
42573670

O=C(c1ncccc1O)Nc1sc(c(n1)C)C
Physiochemical Properties
Formula: C11H11N3O2S
Mol.Weight: 249.29
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 66.08
TPSA: 103.35

Lipophilicity
ILOGP: 1.10
XLOGP3: 2.38
WLOGP: 1.92

MLOGP:0.22
Silicos ITLogP: 2.66
Consensus LogP:1.66

Water solubility
ESOL
LogS: -3.17
Solubility(mg/ml): 0.170000
Solubility(mol/l): 0.000683
Class: Soluble

Ali
LogS: -4.19
Solubility(mg/ml): 0.016000
Solubility(mol/l): 0.000064
Class: Moderately soluble

SilicosIT
LogS: -3.64
Solubility(mg/ml): 0.056600
Solubility(mol/l): 0.000227
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.13
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: 2.45
61863272

OCC#Cc1ccc(nc1)C(=O)Nc1conc1
Physiochemical Properties
Formula: C12H9N3O3
Mol.Weight: 243.22
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 62.42
TPSA: 88.25

Lipophilicity
ILOGP: 1.33
XLOGP3: -0.02
WLOGP: 0.55

MLOGP:-0.25
Silicos ITLogP: 1.18
Consensus LogP:0.56

Water solubility
ESOL
LogS: -1.59
Solubility(mg/ml): 6.260000
Solubility(mol/l): 0.025700
Class: Very soluble

Ali
LogS: -1.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.041300
Class: Very soluble

SilicosIT
LogS: -3.30
Solubility(mg/ml): 0.121000
Solubility(mol/l): 0.000498
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.80
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: 2.74
75948165

Nc1ncccc1Cn1c(N)nc2c1nccc2
Physiochemical Properties
Formula: C12H12N6
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 69.88
TPSA: 95.64

Lipophilicity
ILOGP: 1.29
XLOGP3: 0.53
WLOGP: 1.05

MLOGP:0.24
Silicos ITLogP: 0.30
Consensus LogP:0.68

Water solubility
ESOL
LogS: -2.15
Solubility(mg/ml): 1.710000
Solubility(mol/l): 0.007110
Class: Soluble

Ali
LogS: -2.11
Solubility(mg/ml): 1.870000
Solubility(mol/l): 0.007770
Class: Soluble

SilicosIT
LogS: -3.55
Solubility(mg/ml): 0.067400
Solubility(mol/l): 0.000281
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -7.39
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: 2.31
75415337

[O-]C(=O)[C@@H](n1c(N)nc2c1cc(F)c(c2)F)C
Physiochemical Properties
Formula: C10H8F2N3O2
Mol.Weight: 240.19
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 1
MR: 54.76
TPSA: 83.97

Lipophilicity
ILOGP: 1.13
XLOGP3: 1.39
WLOGP: 1.06

MLOGP:1.61
Silicos ITLogP: 0.95
Consensus LogP:1.23

Water solubility
ESOL
LogS: -2.46
Solubility(mg/ml): 0.824000
Solubility(mol/l): 0.003430
Class: Soluble

Ali
LogS: -2.76
Solubility(mg/ml): 0.420000
Solubility(mol/l): 0.001750
Class: Soluble

SilicosIT
LogS: -2.10
Solubility(mg/ml): 1.900000
Solubility(mol/l): 0.007910
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.78
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.55
37692330

C[C@@H](C(=O)N)[NH2+]CC(O)(C)C
Physiochemical Properties
Formula: C7H17N2O2
Mol.Weight: 161.22
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 43.93
TPSA: 79.93

Lipophilicity
ILOGP: 1.47
XLOGP3: -0.92
WLOGP: -1.81

MLOGP:-4.20
Silicos ITLogP: -0.59
Consensus LogP:-1.21

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

Ali
LogS: -0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.531000
Class: Very soluble

SilicosIT
LogS: -0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.252000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.94
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.93
42575539

CNC(=O)[C@@H](NC(=O)N[C@@H](C(=O)[O-])[C@H](O)C)C
Physiochemical Properties
Formula: C9H16N3O5
Mol.Weight: 246.24
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 8
H-bond acceptors: 5
H-bond donors: 4
MR: 55.56
TPSA: 130.59

Lipophilicity
ILOGP: 0.67
XLOGP3: -1.51
WLOGP: -3.08

MLOGP:-1.26
Silicos ITLogP: -1.71
Consensus LogP:-1.38

Water solubility
ESOL
LogS: 0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.300000
Class: Highly soluble

Ali
LogS: -0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.188000
Class: Very soluble

SilicosIT
LogS: -0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.902000
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: -8.87
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 3.15
72376492

C1CC[C@H]([NH2+]1)c1cccc(n1)Nc1ncccn1
Physiochemical Properties
Formula: C13H16N5
Mol.Weight: 242.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 74.32
TPSA: 67.31

Lipophilicity
ILOGP: 2.07
XLOGP3: 1.27
WLOGP: 0.31

MLOGP:-2.73
Silicos ITLogP: 1.60
Consensus LogP:0.50

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.884000
Solubility(mol/l): 0.003650
Class: Soluble

Ali
LogS: -2.28
Solubility(mg/ml): 1.260000
Solubility(mol/l): 0.005220
Class: Soluble

SilicosIT
LogS: -4.79
Solubility(mg/ml): 0.003980
Solubility(mol/l): 0.000016
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: -6.88
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.75
82961298

C[C@H](CNC(=O)[C@@H](CC(=O)[O-])[NH3+])O
Physiochemical Properties
Formula: C7H14N2O4
Mol.Weight: 190.20
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 43.72
TPSA: 117.10

Lipophilicity
ILOGP: 0.38
XLOGP3: -4.37
WLOGP: -3.77

MLOGP:-5.13
Silicos ITLogP: -1.31
Consensus LogP:-2.84

Water solubility
ESOL
LogS: 2.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.420000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.56
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
88189291

OC(c1ncc[nH]1)c1ncc[nH]1
Physiochemical Properties
Formula: C7H8N4O
Mol.Weight: 164.16
Heavy atoms: 12
Aromatic heavy atoms:10
Fraction Csp3: 0.14
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 3
MR: 41.35
TPSA: 77.59

Lipophilicity
ILOGP: -3.83
XLOGP3: -0.92
WLOGP: -0.11

MLOGP:-1.71
Silicos ITLogP: 1.19
Consensus LogP:-1.07

Water solubility
ESOL
LogS: -0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.173000
Class: Very soluble

Ali
LogS: -0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.594000
Class: Very soluble

SilicosIT
LogS: -2.06
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.008810
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.95
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
40708149

CC(Nc1ncnc(c1N)Nc1ccccn1)C
Physiochemical Properties
Formula: C12H16N6
Mol.Weight: 244.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 72.69
TPSA: 88.75

Lipophilicity
ILOGP: 1.40
XLOGP3: 1.78
WLOGP: 1.83

MLOGP:0.40
Silicos ITLogP: 0.60
Consensus LogP:1.20

Water solubility
ESOL
LogS: -2.71
Solubility(mg/ml): 0.481000
Solubility(mol/l): 0.001970
Class: Soluble

Ali
LogS: -3.26
Solubility(mg/ml): 0.134000
Solubility(mol/l): 0.000547
Class: Soluble

SilicosIT
LogS: -4.37
Solubility(mg/ml): 0.010400
Solubility(mol/l): 0.000043
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.53
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69
33559233

[O-]C(=O)c1ccccc1c1nc2c([nH]1)ccnc2
Physiochemical Properties
Formula: C13H8N3O2
Mol.Weight: 238.22
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 64.34
TPSA: 81.70

Lipophilicity
ILOGP: 0.96
XLOGP3: 1.61
WLOGP: 0.99

MLOGP:1.25
Silicos ITLogP: 2.38
Consensus LogP:1.44

Water solubility
ESOL
LogS: -2.82
Solubility(mg/ml): 0.364000
Solubility(mol/l): 0.001530
Class: Soluble

Ali
LogS: -2.94
Solubility(mg/ml): 0.275000
Solubility(mol/l): 0.001150
Class: Soluble

SilicosIT
LogS: -4.44
Solubility(mg/ml): 0.008730
Solubility(mol/l): 0.000037
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.61
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: 1.92
76748340

CNC(=O)C[NH+]1CCCCC[C@H]1c1ccccc1
Physiochemical Properties
Formula: C15H23N2O
Mol.Weight: 247.36
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 78.53
TPSA: 33.54

Lipophilicity
ILOGP: 2.25
XLOGP3: 2.34
WLOGP: 0.23

MLOGP:-1.71
Silicos ITLogP: 2.29
Consensus LogP:1.08

Water solubility
ESOL
LogS: -2.83
Solubility(mg/ml): 0.365000
Solubility(mol/l): 0.001480
Class: Soluble

Ali
LogS: -2.68
Solubility(mg/ml): 0.512000
Solubility(mol/l): 0.002070
Class: Soluble

SilicosIT
LogS: -3.97
Solubility(mg/ml): 0.026600
Solubility(mol/l): 0.000108
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: 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: 2.31
19425611

N#Cc1ccc(nc1)Nc1cccc2c1nccc2
Physiochemical Properties
Formula: C15H10N4
Mol.Weight: 246.27
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 73.80
TPSA: 61.60

Lipophilicity
ILOGP: 2.13
XLOGP3: 2.71
WLOGP: 3.25

MLOGP:1.49
Silicos ITLogP: 2.65
Consensus LogP:2.44

Water solubility
ESOL
LogS: -3.57
Solubility(mg/ml): 0.067000
Solubility(mol/l): 0.000272
Class: Soluble

Ali
LogS: -3.66
Solubility(mg/ml): 0.054300
Solubility(mol/l): 0.000220
Class: Soluble

SilicosIT
LogS: -5.99
Solubility(mg/ml): 0.000253
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: -5.88
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.60
49474259

Cc1c[nH]c(n1)NC(=[NH2+])N1CCc2c1cccc2
Physiochemical Properties
Formula: C13H16N5
Mol.Weight: 242.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 3
MR: 76.63
TPSA: 69.54

Lipophilicity
ILOGP: 1.40
XLOGP3: 1.66
WLOGP: -0.26

MLOGP:1.72
Silicos ITLogP: 1.84
Consensus LogP:1.27

Water solubility
ESOL
LogS: -2.64
Solubility(mg/ml): 0.552000
Solubility(mol/l): 0.002280
Class: Soluble

Ali
LogS: -2.73
Solubility(mg/ml): 0.447000
Solubility(mol/l): 0.001840
Class: Soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.016100
Solubility(mol/l): 0.000066
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: 2
Leadlikeness: 1
Synthetic Accessibility: 2.45
325036

C1CC[C@H]([NH2+]1)c1onc(n1)c1ccccc1
Physiochemical Properties
Formula: C12H14N3O
Mol.Weight: 216.26
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 64.69
TPSA: 55.53

Lipophilicity
ILOGP: 2.60
XLOGP3: 1.73
WLOGP: 0.43

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

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

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

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.010400
Solubility(mol/l): 0.000048
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.39
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.27
78170037

CCCNC(=O)c1cccc(n1)n1cccn1
Physiochemical Properties
Formula: C12H14N4O
Mol.Weight: 230.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 63.97
TPSA: 59.81

Lipophilicity
ILOGP: 2.62
XLOGP3: 1.66
WLOGP: 1.41

MLOGP:1.04
Silicos ITLogP: 1.20
Consensus LogP:1.59

Water solubility
ESOL
LogS: -2.46
Solubility(mg/ml): 0.794000
Solubility(mol/l): 0.003450
Class: Soluble

Ali
LogS: -2.53
Solubility(mg/ml): 0.680000
Solubility(mol/l): 0.002950
Class: Soluble

SilicosIT
LogS: -3.76
Solubility(mg/ml): 0.040100
Solubility(mol/l): 0.000174
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: -6.53
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: 2.24
37372981

N#Cc1ccc(nc1)Nc1cccc2c1ccnc2
Physiochemical Properties
Formula: C15H10N4
Mol.Weight: 246.27
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 73.80
TPSA: 61.60

Lipophilicity
ILOGP: 1.79
XLOGP3: 2.63
WLOGP: 3.25

MLOGP:1.22
Silicos ITLogP: 2.65
Consensus LogP:2.31

Water solubility
ESOL
LogS: -3.51
Solubility(mg/ml): 0.075200
Solubility(mol/l): 0.000306
Class: Soluble

Ali
LogS: -3.57
Solubility(mg/ml): 0.065700
Solubility(mol/l): 0.000267
Class: Soluble

SilicosIT
LogS: -5.99
Solubility(mg/ml): 0.000253
Solubility(mol/l): 0.000001
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
75751556

[O-]C(=O)C(C[C@@H]1[NH2+]CCc2c1cc(N)cc2)(C)C
Physiochemical Properties
Formula: C14H20N2O2
Mol.Weight: 248.32
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 74.76
TPSA: 82.76

Lipophilicity
ILOGP: 1.25
XLOGP3: -0.82
WLOGP: -1.10

MLOGP:-2.15
Silicos ITLogP: 1.72
Consensus LogP:-0.22

Water solubility
ESOL
LogS: -0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.123000
Class: Very soluble

Ali
LogS: -0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.365000
Class: Very soluble

SilicosIT
LogS: -3.30
Solubility(mg/ml): 0.125000
Solubility(mol/l): 0.000505
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: -8.40
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.53
76558091

COCCNC(=O)c1cccc(n1)n1cccn1
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 65.05
TPSA: 69.04

Lipophilicity
ILOGP: 2.36
XLOGP3: 0.62
WLOGP: 0.64

MLOGP:0.23
Silicos ITLogP: 0.74
Consensus LogP:0.92

Water solubility
ESOL
LogS: -1.81
Solubility(mg/ml): 3.780000
Solubility(mol/l): 0.015400
Class: Very soluble

Ali
LogS: -1.64
Solubility(mg/ml): 5.580000
Solubility(mol/l): 0.022700
Class: Very soluble

SilicosIT
LogS: -3.50
Solubility(mg/ml): 0.078200
Solubility(mol/l): 0.000318
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: -7.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
51072754

Cc1ccnc(c1)NC(=O)c1cccc(n1)Cl
Physiochemical Properties
Formula: C12H10ClN3O
Mol.Weight: 247.68
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 66.22
TPSA: 54.88

Lipophilicity
ILOGP: 1.18
XLOGP3: 2.61
WLOGP: 2.50

MLOGP:1.56
Silicos ITLogP: 2.63
Consensus LogP:2.10

Water solubility
ESOL
LogS: -3.34
Solubility(mg/ml): 0.112000
Solubility(mol/l): 0.000453
Class: Soluble

Ali
LogS: -3.41
Solubility(mg/ml): 0.095900
Solubility(mol/l): 0.000387
Class: Soluble

SilicosIT
LogS: -5.18
Solubility(mg/ml): 0.001640
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: -5.96
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.15
46346354

CC[C@H]([C@@H](C(=O)NC(C)C)NC(=O)N)C
Physiochemical Properties
Formula: C10H21N3O2
Mol.Weight: 215.29
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 7
H-bond acceptors: 2
H-bond donors: 3
MR: 59.28
TPSA: 84.22

Lipophilicity
ILOGP: 1.32
XLOGP3: 0.37
WLOGP: 0.59

MLOGP:0.72
Silicos ITLogP: 0.08
Consensus LogP:0.62

Water solubility
ESOL
LogS: -0.95
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.113000
Class: Very soluble

Ali
LogS: -1.70
Solubility(mg/ml): 4.260000
Solubility(mol/l): 0.019800
Class: Very soluble

SilicosIT
LogS: -1.63
Solubility(mg/ml): 5.060000
Solubility(mol/l): 0.023500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.63
8736515

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

Lipophilicity
ILOGP: 1.52
XLOGP3: 1.33
WLOGP: 1.30

MLOGP:0.55
Silicos ITLogP: 1.87
Consensus LogP:1.31

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.36
9337581

COc1cccc(c1)NC(=O)c1ccc[nH]c1=O
Physiochemical Properties
Formula: C13H12N2O3
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 67.77
TPSA: 71.19

Lipophilicity
ILOGP: 2.25
XLOGP3: 1.22
WLOGP: 1.44

MLOGP:1.06
Silicos ITLogP: 2.21
Consensus LogP:1.64

Water solubility
ESOL
LogS: -2.35
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004440
Class: Soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.190000
Solubility(mol/l): 0.004870
Class: Soluble

SilicosIT
LogS: -4.58
Solubility(mg/ml): 0.006380
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: -6.92
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96
83307342

[O-]C(=O)C[C@@H](c1[nH+]cc2n1CCC2)C(C)C
Physiochemical Properties
Formula: C12H18N2O2
Mol.Weight: 222.28
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 60.87
TPSA: 59.20

Lipophilicity
ILOGP: 2.01
XLOGP3: 1.29
WLOGP: 0.13

MLOGP:1.19
Silicos ITLogP: 1.80
Consensus LogP:1.28

Water solubility
ESOL
LogS: -2.00
Solubility(mg/ml): 2.230000
Solubility(mol/l): 0.010000
Class: Very soluble

Ali
LogS: -2.13
Solubility(mg/ml): 1.640000
Solubility(mol/l): 0.007360
Class: Soluble

SilicosIT
LogS: -1.90
Solubility(mg/ml): 2.820000
Solubility(mol/l): 0.012700
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.05
68391862

O=C(c1ccc[nH]1)Nc1ccc(c(c1)C)C(=O)N
Physiochemical Properties
Formula: C13H13N3O2
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 68.07
TPSA: 87.98

Lipophilicity
ILOGP: 1.59
XLOGP3: 1.12
WLOGP: 1.48

MLOGP:0.69
Silicos ITLogP: 1.78
Consensus LogP:1.33

Water solubility
ESOL
LogS: -2.24
Solubility(mg/ml): 1.390000
Solubility(mol/l): 0.005730
Class: Soluble

Ali
LogS: -2.56
Solubility(mg/ml): 0.668000
Solubility(mol/l): 0.002750
Class: Soluble

SilicosIT
LogS: -4.11
Solubility(mg/ml): 0.018900
Solubility(mol/l): 0.000078
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.80
49027170

OCCNC(=O)Nc1nc2c(s1)cccc2
Physiochemical Properties
Formula: C10H11N3O2S
Mol.Weight: 237.28
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 63.09
TPSA: 102.49

Lipophilicity
ILOGP: 1.21
XLOGP3: 0.59
WLOGP: 1.22

MLOGP:0.78
Silicos ITLogP: 1.58
Consensus LogP:1.08

Water solubility
ESOL
LogS: -1.77
Solubility(mg/ml): 4.040000
Solubility(mol/l): 0.017000
Class: Very soluble

Ali
LogS: -2.32
Solubility(mg/ml): 1.150000
Solubility(mol/l): 0.004830
Class: Soluble

SilicosIT
LogS: -3.26
Solubility(mg/ml): 0.129000
Solubility(mol/l): 0.000545
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.53
83363137

O=C(C[C@H](C(=O)[O-])[NH3+])NCc1cccc(c1)C
Physiochemical Properties
Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 62.40
TPSA: 96.87

Lipophilicity
ILOGP: 1.46
XLOGP3: -2.26
WLOGP: -1.79

MLOGP:-3.07
Silicos ITLogP: 0.91
Consensus LogP:-0.95

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

Ali
LogS: 0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.750000
Class: Highly soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.35
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.04
42575536

CNC(=O)[C@@H](NC(=O)N[C@@H](C(=O)[O-])[C@@H](O)C)C
Physiochemical Properties
Formula: C9H16N3O5
Mol.Weight: 246.24
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 8
H-bond acceptors: 5
H-bond donors: 4
MR: 55.56
TPSA: 130.59

Lipophilicity
ILOGP: 0.57
XLOGP3: -1.51
WLOGP: -3.08

MLOGP:-1.26
Silicos ITLogP: -1.71
Consensus LogP:-1.40

Water solubility
ESOL
LogS: 0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.300000
Class: Highly soluble

Ali
LogS: -0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.188000
Class: Very soluble

SilicosIT
LogS: -0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.902000
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: -8.87
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 3.15
40707752

CCCNc1ncnc(c1N)Nc1ccccn1
Physiochemical Properties
Formula: C12H16N6
Mol.Weight: 244.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 72.69
TPSA: 88.75

Lipophilicity
ILOGP: 1.43
XLOGP3: 1.87
WLOGP: 1.84

MLOGP:0.40
Silicos ITLogP: 0.77
Consensus LogP:1.26

Water solubility
ESOL
LogS: -2.70
Solubility(mg/ml): 0.492000
Solubility(mol/l): 0.002010
Class: Soluble

Ali
LogS: -3.36
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000441
Class: Soluble

SilicosIT
LogS: -4.75
Solubility(mg/ml): 0.004390
Solubility(mol/l): 0.000018
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: -6.46
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: 2.65
35114430

C[C@H]([NH2+]C[C@H](O)C)C(=O)N
Physiochemical Properties
Formula: C6H15N2O2
Mol.Weight: 147.20
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 39.08
TPSA: 79.93

Lipophilicity
ILOGP: 0.98
XLOGP3: -1.11
WLOGP: -2.20

MLOGP:-4.55
Silicos ITLogP: -0.82
Consensus LogP:-1.54

Water solubility
ESOL
LogS: 0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.620000
Class: Highly soluble

Ali
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.836000
Class: Very soluble

SilicosIT
LogS: -0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.630000
Class: 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: 3
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.10
75531367

O=C(c1nc2n(c1)CCCC2)Nc1ccccc1
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 70.17
TPSA: 46.92

Lipophilicity
ILOGP: 2.25
XLOGP3: 1.90
WLOGP: 2.28

MLOGP:1.60
Silicos ITLogP: 1.93
Consensus LogP:1.99

Water solubility
ESOL
LogS: -2.79
Solubility(mg/ml): 0.394000
Solubility(mol/l): 0.001630
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.749000
Solubility(mol/l): 0.003100
Class: Soluble

SilicosIT
LogS: -4.04
Solubility(mg/ml): 0.021900
Solubility(mol/l): 0.000091
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.42
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44
75947424

[O-]C(=O)[C@@H](n1c(N)[nH+]c2c1cc(F)cc2)C
Physiochemical Properties
Formula: C10H10FN3O2
Mol.Weight: 223.20
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 55.70
TPSA: 85.22

Lipophilicity
ILOGP: 1.07
XLOGP3: 1.29
WLOGP: -0.08

MLOGP:1.20
Silicos ITLogP: 0.52
Consensus LogP:0.80

Water solubility
ESOL
LogS: -2.32
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004780
Class: Soluble

Ali
LogS: -2.68
Solubility(mg/ml): 0.467000
Solubility(mol/l): 0.002090
Class: Soluble

SilicosIT
LogS: -1.82
Solubility(mg/ml): 3.360000
Solubility(mol/l): 0.015000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.75
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
19930118

N[C@H](c1nc2c(n1C)cccc2)c1ccccn1
Physiochemical Properties
Formula: C14H14N4
Mol.Weight: 238.29
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.14
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 70.95
TPSA: 56.73

Lipophilicity
ILOGP: 1.24
XLOGP3: 0.99
WLOGP: 1.69

MLOGP:1.07
Silicos ITLogP: 1.76
Consensus LogP:1.35

Water solubility
ESOL
LogS: -2.43
Solubility(mg/ml): 0.894000
Solubility(mol/l): 0.003750
Class: Soluble

Ali
LogS: -1.77
Solubility(mg/ml): 4.050000
Solubility(mol/l): 0.017000
Class: Very soluble

SilicosIT
LogS: -4.31
Solubility(mg/ml): 0.011600
Solubility(mol/l): 0.000049
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: -7.05
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
61872067

[NH3+]CC#Cc1ccc(nc1)C(=O)N[C@@H](C(=O)N)C
Physiochemical Properties
Formula: C12H15N4O2
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 66.46
TPSA: 112.72

Lipophilicity
ILOGP: 1.82
XLOGP3: -0.94
WLOGP: -1.64

MLOGP:-4.49
Silicos ITLogP: 0.20
Consensus LogP:-1.01

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

Ali
LogS: -0.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.114000
Class: Very soluble

SilicosIT
LogS: -2.19
Solubility(mg/ml): 1.610000
Solubility(mol/l): 0.006520
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.48
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.84
51072746

Cc1ccc(nc1)NC(=O)c1cccc(n1)Cl
Physiochemical Properties
Formula: C12H10ClN3O
Mol.Weight: 247.68
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 66.22
TPSA: 54.88

Lipophilicity
ILOGP: 1.17
XLOGP3: 2.61
WLOGP: 2.50

MLOGP:1.56
Silicos ITLogP: 2.63
Consensus LogP:2.09

Water solubility
ESOL
LogS: -3.34
Solubility(mg/ml): 0.112000
Solubility(mol/l): 0.000453
Class: Soluble

Ali
LogS: -3.41
Solubility(mg/ml): 0.095900
Solubility(mol/l): 0.000387
Class: Soluble

SilicosIT
LogS: -5.18
Solubility(mg/ml): 0.001640
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: -5.96
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.15
72376493

C1CC[C@@H]([NH2+]1)c1cccc(n1)Nc1ncccn1
Physiochemical Properties
Formula: C13H16N5
Mol.Weight: 242.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 74.32
TPSA: 67.31

Lipophilicity
ILOGP: 1.87
XLOGP3: 1.27
WLOGP: 0.31

MLOGP:-2.73
Silicos ITLogP: 1.60
Consensus LogP:0.46

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.884000
Solubility(mol/l): 0.003650
Class: Soluble

Ali
LogS: -2.28
Solubility(mg/ml): 1.260000
Solubility(mol/l): 0.005220
Class: Soluble

SilicosIT
LogS: -4.79
Solubility(mg/ml): 0.003980
Solubility(mol/l): 0.000016
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: -6.88
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.75
33407901

Cc1cccc(n1)c1nc(N)c2c(c1)cccc2
Physiochemical Properties
Formula: C15H13N3
Mol.Weight: 235.28
Heavy atoms: 18
Aromatic heavy atoms:16
Fraction Csp3: 0.07
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 74.34
TPSA: 51.80

Lipophilicity
ILOGP: 2.36
XLOGP3: 3.14
WLOGP: 3.20

MLOGP:2.14
Silicos ITLogP: 3.23
Consensus LogP:2.81

Water solubility
ESOL
LogS: -3.87
Solubility(mg/ml): 0.031800
Solubility(mol/l): 0.000135
Class: Soluble

Ali
LogS: -3.90
Solubility(mg/ml): 0.029800
Solubility(mol/l): 0.000127
Class: Soluble

SilicosIT
LogS: -5.88
Solubility(mg/ml): 0.000310
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.51
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: 2.27
76080155

C[C@H](c1nc2c(n1C1CC[NH2+]CC1)cccc2)O
Physiochemical Properties
Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.50
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 76.72
TPSA: 54.66

Lipophilicity
ILOGP: 2.10
XLOGP3: 1.02
WLOGP: 0.28

MLOGP:-2.37
Silicos ITLogP: 1.71
Consensus LogP:0.55

Water solubility
ESOL
LogS: -2.25
Solubility(mg/ml): 1.390000
Solubility(mol/l): 0.005650
Class: Soluble

Ali
LogS: -1.76
Solubility(mg/ml): 4.310000
Solubility(mol/l): 0.017500
Class: Very soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.170000
Solubility(mol/l): 0.000689
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: -7.08
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: 2.81
37760553

O=C(c1ncccc1O)Nc1ccc(c(c1)C)C
Physiochemical Properties
Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 70.41
TPSA: 62.22

Lipophilicity
ILOGP: 1.92
XLOGP3: 2.95
WLOGP: 2.47

MLOGP:1.42
Silicos ITLogP: 2.55
Consensus LogP:2.26

Water solubility
ESOL
LogS: -3.50
Solubility(mg/ml): 0.077300
Solubility(mol/l): 0.000319
Class: Soluble

Ali
LogS: -3.92
Solubility(mg/ml): 0.029200
Solubility(mol/l): 0.000120
Class: Soluble

SilicosIT
LogS: -4.75
Solubility(mg/ml): 0.004330
Solubility(mol/l): 0.000018
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.68
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: 1.89
39058599

[O-][S@](=O)C[C@@H](C(=O)OC)N
Physiochemical Properties
Formula: C4H8NO4S
Mol.Weight: 166.18
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 33.33
TPSA: 111.66

Lipophilicity
ILOGP: 2.07
XLOGP3: -1.59
WLOGP: -0.77

MLOGP:-1.37
Silicos ITLogP: -1.96
Consensus LogP:-0.72

Water solubility
ESOL
LogS: 0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.490000
Class: Highly soluble

Ali
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.567000
Class: Very soluble

SilicosIT
LogS: 0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.260000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.44
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.10
8700669

[O-]C(=O)[C@@H]([C@@H](c1cccc2c1cccc2)[NH3+])O
Physiochemical Properties
Formula: C13H13NO3
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 63.48
TPSA: 88.00

Lipophilicity
ILOGP: 1.10
XLOGP3: -1.27
WLOGP: -1.09

MLOGP:-2.49
Silicos ITLogP: 1.23
Consensus LogP:-0.51

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

Ali
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.829000
Class: Very soluble

SilicosIT
LogS: -2.62
Solubility(mg/ml): 0.559000
Solubility(mol/l): 0.002420
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
92869773

O=c1[nH]nc([nH]1)CSc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C10H9N5OS
Mol.Weight: 247.28
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 65.07
TPSA: 115.52

Lipophilicity
ILOGP: 0.58
XLOGP3: 1.33
WLOGP: 1.11

MLOGP:0.58
Silicos ITLogP: 2.60
Consensus LogP:1.24

Water solubility
ESOL
LogS: -2.62
Solubility(mg/ml): 0.590000
Solubility(mol/l): 0.002390
Class: Soluble

Ali
LogS: -3.36
Solubility(mg/ml): 0.109000
Solubility(mol/l): 0.000439
Class: Soluble

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.011800
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: -6.86
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: 2.46
19366626

OC(=O)[C@H]([C@@H](C(=O)[O-])[NH3+])N
Physiochemical Properties
Formula: C4H8N2O4
Mol.Weight: 148.12
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 3
MR: 29.62
TPSA: 131.09

Lipophilicity
ILOGP: -0.35
XLOGP3: -6.96
WLOGP: -4.24

MLOGP:-8.08
Silicos ITLogP: -2.36
Consensus LogP:-4.40

Water solubility
ESOL
LogS: 3.82
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 4.92
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 2.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
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: -12.15
Druglikeness
Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 3
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13
83694905

[O-]C(=O)C(C[C@@H]1[NH2+]CCc2c1cccc2)(C)C
Physiochemical Properties
Formula: C14H19NO2
Mol.Weight: 233.31
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 70.35
TPSA: 56.74

Lipophilicity
ILOGP: 2.10
XLOGP3: -0.14
WLOGP: -0.69

MLOGP:-1.56
Silicos ITLogP: 2.44
Consensus LogP:0.43

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

Ali
LogS: -0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.253000
Class: Very soluble

SilicosIT
LogS: -3.66
Solubility(mg/ml): 0.051400
Solubility(mol/l): 0.000220
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.82
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
63907933

N#Cc1ccc(cc1)OCC(=O)C1=NC=CC1
Physiochemical Properties
Formula: C13H10N2O2
Mol.Weight: 226.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 66.31
TPSA: 62.45

Lipophilicity
ILOGP: 2.18
XLOGP3: 1.19
WLOGP: 1.48

MLOGP:0.21
Silicos ITLogP: 2.85
Consensus LogP:1.58

Water solubility
ESOL
LogS: -1.99
Solubility(mg/ml): 2.320000
Solubility(mol/l): 0.010200
Class: Very soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.810000
Solubility(mol/l): 0.007990
Class: Soluble

SilicosIT
LogS: -3.26
Solubility(mg/ml): 0.125000
Solubility(mol/l): 0.000551
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: -6.84
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.03
82549116

COc1cccc(c1)NC(=O)[C@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C11H14N2O4
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 60.66
TPSA: 106.10

Lipophilicity
ILOGP: 1.31
XLOGP3: -2.59
WLOGP: -1.81

MLOGP:-3.62
Silicos ITLogP: 0.09
Consensus LogP:-1.32

Water solubility
ESOL
LogS: 0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.810000
Class: Highly soluble

Ali
LogS: 0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.100000
Class: Highly soluble

SilicosIT
LogS: -2.00
Solubility(mg/ml): 2.380000
Solubility(mol/l): 0.009980
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.59
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
92728500

Cn1nncc1C[NH+]1CCCC[C@H]1c1ncc[nH]1
Physiochemical Properties
Formula: C12H19N6
Mol.Weight: 247.32
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.58
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 72.58
TPSA: 63.83

Lipophilicity
ILOGP: 1.39
XLOGP3: 0.11
WLOGP: -1.01

MLOGP:-3.46
Silicos ITLogP: 0.92
Consensus LogP:-0.41

Water solubility
ESOL
LogS: -1.66
Solubility(mg/ml): 5.460000
Solubility(mol/l): 0.022100
Class: Very soluble

Ali
LogS: -1.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.098700
Class: Very soluble

SilicosIT
LogS: -2.68
Solubility(mg/ml): 0.512000
Solubility(mol/l): 0.002070
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: -7.73
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09
76161591

[NH3+][C@@H](C(=O)[O-])Cc1n(C)ncc1C(=O)[O-]
Physiochemical Properties
Formula: C8H10N3O4
Mol.Weight: 212.18
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 46.88
TPSA: 125.72

Lipophilicity
ILOGP: 0.28
XLOGP3: -3.54
WLOGP: -4.31

MLOGP:-4.74
Silicos ITLogP: -1.18
Consensus LogP:-2.70

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

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

SilicosIT
LogS: 0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.260000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.11
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66
77617082

CCc1ccccc1CNC(=O)c1n[nH]c(=O)[nH]1
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: 3
H-bond donors: 3
MR: 66.46
TPSA: 90.64

Lipophilicity
ILOGP: 1.39
XLOGP3: 1.20
WLOGP: 0.44

MLOGP:0.70
Silicos ITLogP: 2.39
Consensus LogP:1.22

Water solubility
ESOL
LogS: -2.25
Solubility(mg/ml): 1.400000
Solubility(mol/l): 0.005690
Class: Soluble

Ali
LogS: -2.70
Solubility(mg/ml): 0.491000
Solubility(mol/l): 0.002000
Class: Soluble

SilicosIT
LogS: -4.49
Solubility(mg/ml): 0.007970
Solubility(mol/l): 0.000032
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.95
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.07
72376494

C1CC[C@H]([NH2+]1)c1cccc(n1)Nc1ccccn1
Physiochemical Properties
Formula: C14H17N4
Mol.Weight: 241.31
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.29
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 76.53
TPSA: 54.42

Lipophilicity
ILOGP: 2.09
XLOGP3: 1.92
WLOGP: 0.91

MLOGP:-2.05
Silicos ITLogP: 2.14
Consensus LogP:1.00

Water solubility
ESOL
LogS: -2.84
Solubility(mg/ml): 0.348000
Solubility(mol/l): 0.001440
Class: Soluble

Ali
LogS: -2.69
Solubility(mg/ml): 0.497000
Solubility(mol/l): 0.002060
Class: Soluble

SilicosIT
LogS: -5.16
Solubility(mg/ml): 0.001680
Solubility(mol/l): 0.000007
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: -6.41
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.92
75139316

O=C(Nc1ccccc1F)NCc1n[nH]c(n1)C
Physiochemical Properties
Formula: C11H12FN5O
Mol.Weight: 249.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 63.30
TPSA: 82.70

Lipophilicity
ILOGP: 1.46
XLOGP3: 1.02
WLOGP: 1.65

MLOGP:1.31
Silicos ITLogP: 1.53
Consensus LogP:1.40

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

Ali
LogS: -2.35
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.004500
Class: Soluble

SilicosIT
LogS: -4.51
Solubility(mg/ml): 0.007720
Solubility(mol/l): 0.000031
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: -7.10
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: 2.44
26420390

Clc1ccccc1c1ccc(=O)[nH]n1
Physiochemical Properties
Formula: C10H7ClN2O
Mol.Weight: 206.63
Heavy atoms: 14
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 55.30
TPSA: 45.75

Lipophilicity
ILOGP: 1.68
XLOGP3: 1.89
WLOGP: 2.09

MLOGP:2.14
Silicos ITLogP: 3.23
Consensus LogP:2.21

Water solubility
ESOL
LogS: -2.88
Solubility(mg/ml): 0.272000
Solubility(mol/l): 0.001320
Class: Soluble

Ali
LogS: -2.47
Solubility(mg/ml): 0.695000
Solubility(mol/l): 0.003360
Class: Soluble

SilicosIT
LogS: -4.70
Solubility(mg/ml): 0.004130
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: -6.22
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
80323873

COc1ccc(cn1)CNC(=O)c1n[nH]c(=O)[nH]1
Physiochemical Properties
Formula: C10H11N5O3
Mol.Weight: 249.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 3
MR: 60.98
TPSA: 112.76

Lipophilicity
ILOGP: 0.74
XLOGP3: -0.37
WLOGP: -0.72

MLOGP:-0.79
Silicos ITLogP: 1.07
Consensus LogP:-0.01

Water solubility
ESOL
LogS: -1.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.053200
Class: Very soluble

Ali
LogS: -1.54
Solubility(mg/ml): 7.270000
Solubility(mol/l): 0.029200
Class: Very soluble

SilicosIT
LogS: -3.45
Solubility(mg/ml): 0.087800
Solubility(mol/l): 0.000352
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.08
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17
41146379

Nc1nc(Nc2ccncc2)[nH+]c2c1cccc2
Physiochemical Properties
Formula: C13H12N5
Mol.Weight: 238.27
Heavy atoms: 18
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 72.18
TPSA: 77.97

Lipophilicity
ILOGP: 2.04
XLOGP3: 2.15
WLOGP: 1.78

MLOGP:1.15
Silicos ITLogP: 1.39
Consensus LogP:1.70

Water solubility
ESOL
LogS: -3.20
Solubility(mg/ml): 0.151000
Solubility(mol/l): 0.000635
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.090700
Solubility(mol/l): 0.000381
Class: Soluble

SilicosIT
LogS: -5.17
Solubility(mg/ml): 0.001600
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
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: 2.22
48722777

COc1ccccc1CNC(=O)c1n[nH]c(=O)[nH]1
Physiochemical Properties
Formula: C11H12N4O3
Mol.Weight: 248.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 63.18
TPSA: 99.87

Lipophilicity
ILOGP: 1.27
XLOGP3: 0.37
WLOGP: -0.12

MLOGP:-0.12
Silicos ITLogP: 1.58
Consensus LogP:0.60

Water solubility
ESOL
LogS: -1.73
Solubility(mg/ml): 4.580000
Solubility(mol/l): 0.018400
Class: Very soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.300000
Solubility(mol/l): 0.009280
Class: Soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.037100
Solubility(mol/l): 0.000149
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.55
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99
96231931

O=C(c1n[nH]c2c1CCCCC2)Nc1nc[nH]n1
Physiochemical Properties
Formula: C11H14N6O
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 64.98
TPSA: 99.35

Lipophilicity
ILOGP: 0.18
XLOGP3: 1.55
WLOGP: 0.86

MLOGP:0.82
Silicos ITLogP: 1.68
Consensus LogP:1.02

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.71
4657472

CC(C[NH2+]Cc1ccc(s1)C)C
Physiochemical Properties
Formula: C10H18NS
Mol.Weight: 184.32
Heavy atoms: 12
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 0
H-bond donors: 1
MR: 57.54
TPSA: 44.85

Lipophilicity
ILOGP: 2.96
XLOGP3: 2.74
WLOGP: 1.62

MLOGP:-1.54
Silicos ITLogP: 3.80
Consensus LogP:1.92

Water solubility
ESOL
LogS: -2.75
Solubility(mg/ml): 0.325000
Solubility(mol/l): 0.001760
Class: Soluble

Ali
LogS: -3.34
Solubility(mg/ml): 0.085000
Solubility(mol/l): 0.000461
Class: Soluble

SilicosIT
LogS: -3.74
Solubility(mg/ml): 0.033700
Solubility(mol/l): 0.000183
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: -5.48
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.12
8617741

Cc1ccc(cc1)Nc1cc(=O)[nH]c(n1)N
Physiochemical Properties
Formula: C11H12N4O
Mol.Weight: 216.24
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.09
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 63.77
TPSA: 83.80

Lipophilicity
ILOGP: 1.06
XLOGP3: 0.82
WLOGP: 1.41

MLOGP:1.40
Silicos ITLogP: 1.53
Consensus LogP:1.25

Water solubility
ESOL
LogS: -2.12
Solubility(mg/ml): 1.640000
Solubility(mol/l): 0.007580
Class: Soluble

Ali
LogS: -2.16
Solubility(mg/ml): 1.490000
Solubility(mol/l): 0.006890
Class: Soluble

SilicosIT
LogS: -4.16
Solubility(mg/ml): 0.014800
Solubility(mol/l): 0.000069
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: -7.04
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
35674977

N#Cc1ccc(c(c1)N)Oc1cccc(c1)C#N
Physiochemical Properties
Formula: C14H9N3O
Mol.Weight: 235.24
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 66.79
TPSA: 82.83

Lipophilicity
ILOGP: 2.07
XLOGP3: 2.22
WLOGP: 2.81

MLOGP:1.33
Silicos ITLogP: 2.29
Consensus LogP:2.15

Water solubility
ESOL
LogS: -3.06
Solubility(mg/ml): 0.206000
Solubility(mol/l): 0.000874
Class: Soluble

Ali
LogS: -3.59
Solubility(mg/ml): 0.059900
Solubility(mol/l): 0.000254
Class: Soluble

SilicosIT
LogS: -4.47
Solubility(mg/ml): 0.007880
Solubility(mol/l): 0.000034
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: -6.16
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.01
82297820

Cc1ccccc1Nc1nc(N)[nH]c(=O)c1N
Physiochemical Properties
Formula: C11H13N5O
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.09
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 4
MR: 68.18
TPSA: 109.82

Lipophilicity
ILOGP: 0.94
XLOGP3: 0.35
WLOGP: 1.00

MLOGP:0.85
Silicos ITLogP: 0.80
Consensus LogP:0.79

Water solubility
ESOL
LogS: -1.88
Solubility(mg/ml): 3.020000
Solubility(mol/l): 0.013000
Class: Very soluble

Ali
LogS: -2.22
Solubility(mg/ml): 1.390000
Solubility(mol/l): 0.006020
Class: Soluble

SilicosIT
LogS: -3.81
Solubility(mg/ml): 0.036200
Solubility(mol/l): 0.000157
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: -7.46
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: 2.49
8652428

Cc1cc(=O)[nH]c(n1)Nc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 3
MR: 69.02
TPSA: 86.46

Lipophilicity
ILOGP: 0.44
XLOGP3: 0.93
WLOGP: 1.70

MLOGP:1.39
Silicos ITLogP: 2.28
Consensus LogP:1.35

Water solubility
ESOL
LogS: -2.41
Solubility(mg/ml): 0.947000
Solubility(mol/l): 0.003920
Class: Soluble

Ali
LogS: -2.33
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.004660
Class: Soluble

SilicosIT
LogS: -5.04
Solubility(mg/ml): 0.002220
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.11
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
37977710

CC(=O)NCC[NH2+]Cc1nc2c(s1)cccc2
Physiochemical Properties
Formula: C12H16N3OS
Mol.Weight: 250.34
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 70.88
TPSA: 86.84

Lipophilicity
ILOGP: 2.27
XLOGP3: 1.10
WLOGP: 0.34

MLOGP:-2.99
Silicos ITLogP: 2.91
Consensus LogP:0.73

Water solubility
ESOL
LogS: -2.08
Solubility(mg/ml): 2.080000
Solubility(mol/l): 0.008300
Class: Soluble

Ali
LogS: -2.52
Solubility(mg/ml): 0.762000
Solubility(mol/l): 0.003050
Class: Soluble

SilicosIT
LogS: -4.63
Solubility(mg/ml): 0.005880
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: -7.05
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: 2.48
40707504

CCNc1ncnc(c1N)Nc1ccc(cn1)C
Physiochemical Properties
Formula: C12H16N6
Mol.Weight: 244.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 72.85
TPSA: 88.75

Lipophilicity
ILOGP: 1.53
XLOGP3: 1.71
WLOGP: 1.75

MLOGP:0.40
Silicos ITLogP: 0.90
Consensus LogP:1.26

Water solubility
ESOL
LogS: -2.66
Solubility(mg/ml): 0.533000
Solubility(mol/l): 0.002180
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.158000
Solubility(mol/l): 0.000647
Class: Soluble

SilicosIT
LogS: -4.73
Solubility(mg/ml): 0.004580
Solubility(mol/l): 0.000019
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
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: 2.63
2384840

[O-]C(=O)CNC(=O)[C@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C6H9N2O5
Mol.Weight: 189.15
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 37.58
TPSA: 137.00

Lipophilicity
ILOGP: 0.02
XLOGP3: -4.52
WLOGP: -5.40

MLOGP:-5.57
Silicos ITLogP: -1.85
Consensus LogP:-3.46

Water solubility
ESOL
LogS: 2.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.410000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.66
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 1
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.04
40723601

Cc1ccc(nc1)Nc1ncnc(c1)N(C)C
Physiochemical Properties
Formula: C12H15N5
Mol.Weight: 229.28
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 68.54
TPSA: 53.94

Lipophilicity
ILOGP: 1.78
XLOGP3: 2.16
WLOGP: 1.99

MLOGP:0.95
Silicos ITLogP: 1.18
Consensus LogP:1.61

Water solubility
ESOL
LogS: -2.95
Solubility(mg/ml): 0.259000
Solubility(mol/l): 0.001130
Class: Soluble

Ali
LogS: -2.93
Solubility(mg/ml): 0.272000
Solubility(mol/l): 0.001190
Class: Soluble

SilicosIT
LogS: -4.35
Solubility(mg/ml): 0.010100
Solubility(mol/l): 0.000044
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: -6.17
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: 2.53
76559311

C#CCNC(=O)c1cccc(n1)n1cccn1
Physiochemical Properties
Formula: C12H10N4O
Mol.Weight: 226.23
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 62.13
TPSA: 59.81

Lipophilicity
ILOGP: 1.90
XLOGP3: 0.88
WLOGP: 0.71

MLOGP:0.97
Silicos ITLogP: 1.03
Consensus LogP:1.10

Water solubility
ESOL
LogS: -2.01
Solubility(mg/ml): 2.200000
Solubility(mol/l): 0.009730
Class: Soluble

Ali
LogS: -1.72
Solubility(mg/ml): 4.310000
Solubility(mol/l): 0.019000
Class: Very soluble

SilicosIT
LogS: -3.05
Solubility(mg/ml): 0.202000
Solubility(mol/l): 0.000891
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: -7.06
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.26
76462069

O=C(c1[nH]ncc1)Nc1[n-]nc(n1)c1ccco1
Physiochemical Properties
Formula: C10H7N6O2
Mol.Weight: 243.20
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 59.41
TPSA: 109.59

Lipophilicity
ILOGP: -0.14
XLOGP3: 0.54
WLOGP: 0.48

MLOGP:-0.60
Silicos ITLogP: 1.08
Consensus LogP:0.27

Water solubility
ESOL
LogS: -2.04
Solubility(mg/ml): 2.210000
Solubility(mol/l): 0.009110
Class: Soluble

Ali
LogS: -2.41
Solubility(mg/ml): 0.940000
Solubility(mol/l): 0.003860
Class: Soluble

SilicosIT
LogS: -3.96
Solubility(mg/ml): 0.026900
Solubility(mol/l): 0.000111
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.40
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.50
87492690

[NH3+][C@H](C(=O)[O-])C[NH+]([C@H](O)C)[C@H](C)[O-]
Physiochemical Properties
Formula: C7H16N2O4
Mol.Weight: 192.21
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 44.50
TPSA: 115.50

Lipophilicity
ILOGP: 0.75
XLOGP3: -3.64
WLOGP: -4.65

MLOGP:-8.71
Silicos ITLogP: -2.08
Consensus LogP:-3.67

Water solubility
ESOL
LogS: 1.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 1.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.06
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.69
75947406

[O-]C(=O)[C@@H](n1c(N)nc2c1nccc2)C
Physiochemical Properties
Formula: C9H9N4O2
Mol.Weight: 205.19
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 52.64
TPSA: 96.86

Lipophilicity
ILOGP: 0.21
XLOGP3: 0.45
WLOGP: -0.67

MLOGP:-0.34
Silicos ITLogP: -0.42
Consensus LogP:-0.15

Water solubility
ESOL
LogS: -1.71
Solubility(mg/ml): 4.020000
Solubility(mol/l): 0.019600
Class: Very soluble

Ali
LogS: -2.05
Solubility(mg/ml): 1.820000
Solubility(mol/l): 0.008870
Class: Soluble

SilicosIT
LogS: -1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.067600
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.23
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
78167964

O=C(c1cccc(n1)n1cccn1)NC(C)(C)C
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 68.81
TPSA: 59.81

Lipophilicity
ILOGP: 2.37
XLOGP3: 1.75
WLOGP: 1.80

MLOGP:1.32
Silicos ITLogP: 1.24
Consensus LogP:1.70

Water solubility
ESOL
LogS: -2.65
Solubility(mg/ml): 0.553000
Solubility(mol/l): 0.002260
Class: Soluble

Ali
LogS: -2.62
Solubility(mg/ml): 0.582000
Solubility(mol/l): 0.002380
Class: Soluble

SilicosIT
LogS: -3.77
Solubility(mg/ml): 0.041400
Solubility(mol/l): 0.000169
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: -6.55
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.37
348750

Nn1c(Nc2ccccc2)nc2c1cccc2
Physiochemical Properties
Formula: C13H12N4
Mol.Weight: 224.26
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 69.42
TPSA: 55.87

Lipophilicity
ILOGP: 1.68
XLOGP3: 3.07
WLOGP: 2.50

MLOGP:2.83
Silicos ITLogP: 0.97
Consensus LogP:2.21

Water solubility
ESOL
LogS: -3.69
Solubility(mg/ml): 0.046300
Solubility(mol/l): 0.000206
Class: Soluble

Ali
LogS: -3.91
Solubility(mg/ml): 0.027600
Solubility(mol/l): 0.000123
Class: Soluble

SilicosIT
LogS: -4.30
Solubility(mg/ml): 0.011200
Solubility(mol/l): 0.000050
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: -5.49
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
20166243

[O-]C(=O)Cc1ccc(cc1)Nc1[nH]ncc(=O)n1
Physiochemical Properties
Formula: C11H9N4O3
Mol.Weight: 245.21
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 61.80
TPSA: 110.80

Lipophilicity
ILOGP: 0.45
XLOGP3: 0.19
WLOGP: -0.80

MLOGP:0.66
Silicos ITLogP: 1.00
Consensus LogP:0.30

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.66
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
25250605

O=C(c1cnccn1)Nc1scc(n1)C(=O)C
Physiochemical Properties
Formula: C10H8N4O2S
Mol.Weight: 248.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 62.11
TPSA: 113.08

Lipophilicity
ILOGP: 0.84
XLOGP3: 0.33
WLOGP: 1.20

MLOGP:-1.23
Silicos ITLogP: 2.03
Consensus LogP:0.63

Water solubility
ESOL
LogS: -1.80
Solubility(mg/ml): 3.920000
Solubility(mol/l): 0.015800
Class: Very soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.340000
Solubility(mol/l): 0.005390
Class: Soluble

SilicosIT
LogS: -3.41
Solubility(mg/ml): 0.096800
Solubility(mol/l): 0.000390
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: -7.58
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: 2.72
82657288

[O-]C(=O)C1CCC(CC1)n1cnc2c1cccc2
Physiochemical Properties
Formula: C14H15N2O2
Mol.Weight: 243.28
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.43
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 67.55
TPSA: 57.95

Lipophilicity
ILOGP: 1.79
XLOGP3: 2.14
WLOGP: 1.52

MLOGP:2.04
Silicos ITLogP: 1.57
Consensus LogP:1.81

Water solubility
ESOL
LogS: -2.93
Solubility(mg/ml): 0.283000
Solubility(mol/l): 0.001160
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.250000
Solubility(mol/l): 0.001030
Class: Soluble

SilicosIT
LogS: -2.67
Solubility(mg/ml): 0.519000
Solubility(mol/l): 0.002130
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: -6.26
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.47
83273948

[O-]C(=O)[C@H](c1[nH+]cc2n1CCC2)N
Physiochemical Properties
Formula: C8H11N3O2
Mol.Weight: 181.19
Heavy atoms: 13
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 44.35
TPSA: 85.22

Lipophilicity
ILOGP: 0.44
XLOGP3: -3.22
WLOGP: -2.33

MLOGP:-3.05
Silicos ITLogP: -0.28
Consensus LogP:-1.69

Water solubility
ESOL
LogS: 0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.180000
Class: Highly soluble

Ali
LogS: 2.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.498000
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: -9.69
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.83
12203816

COc1ccc(cc1)CNc1n[nH+]cc(=O)n1N
Physiochemical Properties
Formula: C11H14N5O2
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 67.61
TPSA: 96.31

Lipophilicity
ILOGP: 1.37
XLOGP3: 0.07
WLOGP: -0.94

MLOGP:1.00
Silicos ITLogP: -0.16
Consensus LogP:0.27

Water solubility
ESOL
LogS: -1.65
Solubility(mg/ml): 5.520000
Solubility(mol/l): 0.022300
Class: Very soluble

Ali
LogS: -1.65
Solubility(mg/ml): 5.600000
Solubility(mol/l): 0.022600
Class: Very soluble

SilicosIT
LogS: -3.11
Solubility(mg/ml): 0.193000
Solubility(mol/l): 0.000776
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.76
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: 2.58
76589087

C[C@@H]1C[C@H]1NC(=O)c1cccc(n1)n1cccn1
Physiochemical Properties
Formula: C13H14N4O
Mol.Weight: 242.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 66.66
TPSA: 59.81

Lipophilicity
ILOGP: 2.69
XLOGP3: 1.76
WLOGP: 1.41

MLOGP:1.32
Silicos ITLogP: 1.05
Consensus LogP:1.64

Water solubility
ESOL
LogS: -2.64
Solubility(mg/ml): 0.556000
Solubility(mol/l): 0.002300
Class: Soluble

Ali
LogS: -2.63
Solubility(mg/ml): 0.563000
Solubility(mol/l): 0.002330
Class: Soluble

SilicosIT
LogS: -3.32
Solubility(mg/ml): 0.116000
Solubility(mol/l): 0.000481
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: -6.53
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: 2.99
3325452

CSc1cccc(c1)NC(=O)c1ccccn1
Physiochemical Properties
Formula: C13H12N2OS
Mol.Weight: 244.31
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 70.17
TPSA: 67.29

Lipophilicity
ILOGP: 1.76
XLOGP3: 2.53
WLOGP: 2.87

MLOGP:2.01
Silicos ITLogP: 2.63
Consensus LogP:2.36

Water solubility
ESOL
LogS: -3.21
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000621
Class: Soluble

Ali
LogS: -3.59
Solubility(mg/ml): 0.062800
Solubility(mol/l): 0.000257
Class: Soluble

SilicosIT
LogS: -5.05
Solubility(mg/ml): 0.002200
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.99
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: 2.00
40911109

[O-]C(=O)C(Nc1[nH+]ccc2c1ccs2)(C)C
Physiochemical Properties
Formula: C11H12N2O2S
Mol.Weight: 236.29
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 64.11
TPSA: 94.54

Lipophilicity
ILOGP: 1.83
XLOGP3: 2.37
WLOGP: 0.46

MLOGP:-0.72
Silicos ITLogP: 2.39
Consensus LogP:1.27

Water solubility
ESOL
LogS: -3.02
Solubility(mg/ml): 0.228000
Solubility(mol/l): 0.000963
Class: Soluble

Ali
LogS: -4.00
Solubility(mg/ml): 0.023900
Solubility(mol/l): 0.000101
Class: Soluble

SilicosIT
LogS: -3.23
Solubility(mg/ml): 0.141000
Solubility(mol/l): 0.000596
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.06
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: 2.33
92097884

CNC(=O)[C@H]1CCC[NH+]1Cc1ccn(c1)C
Physiochemical Properties
Formula: C12H20N3O
Mol.Weight: 222.31
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.58
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 68.16
TPSA: 38.47

Lipophilicity
ILOGP: 2.14
XLOGP3: 0.37
WLOGP: -1.21

MLOGP:-3.31
Silicos ITLogP: 0.75
Consensus LogP:-0.25

Water solubility
ESOL
LogS: -1.42
Solubility(mg/ml): 8.480000
Solubility(mol/l): 0.038100
Class: Very soluble

Ali
LogS: -0.74
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.181000
Class: Very soluble

SilicosIT
LogS: -2.18
Solubility(mg/ml): 1.460000
Solubility(mol/l): 0.006550
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: -7.39
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.41
33852720

Cc1ccc2c(n1)Nc1c(S2)c(N)nc([nH+]1)N
Physiochemical Properties
Formula: C10H11N6S
Mol.Weight: 247.30
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.10
Rotatable bonds: 0
H-bond acceptors: 2
H-bond donors: 4
MR: 71.10
TPSA: 129.29

Lipophilicity
ILOGP: 1.56
XLOGP3: 1.19
WLOGP: 0.61

MLOGP:0.77
Silicos ITLogP: 0.62
Consensus LogP:0.95

Water solubility
ESOL
LogS: -2.65
Solubility(mg/ml): 0.560000
Solubility(mol/l): 0.002260
Class: Soluble

Ali
LogS: -3.50
Solubility(mg/ml): 0.078000
Solubility(mol/l): 0.000315
Class: Soluble

SilicosIT
LogS: -3.63
Solubility(mg/ml): 0.058200
Solubility(mol/l): 0.000236
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.97
5378206

O=C(CNC(=O)C)NCC(=O)N
Physiochemical Properties
Formula: C6H11N3O3
Mol.Weight: 173.17
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 39.87
TPSA: 101.29

Lipophilicity
ILOGP: 0.86
XLOGP3: -2.48
WLOGP: -2.28

MLOGP:-1.90
Silicos ITLogP: -1.35
Consensus LogP:-1.43

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

Ali
LogS: 0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.860000
Class: Highly soluble

SilicosIT
LogS: -0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.217000
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: -9.12
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.40
40072363

Cc1cccc(n1)C(=O)NCCCn1cccn1
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 68.38
TPSA: 59.81

Lipophilicity
ILOGP: 2.51
XLOGP3: 1.16
WLOGP: 1.41

MLOGP:0.64
Silicos ITLogP: 1.56
Consensus LogP:1.46

Water solubility
ESOL
LogS: -2.14
Solubility(mg/ml): 1.760000
Solubility(mol/l): 0.007220
Class: Soluble

Ali
LogS: -2.01
Solubility(mg/ml): 2.380000
Solubility(mol/l): 0.009750
Class: Soluble

SilicosIT
LogS: -4.16
Solubility(mg/ml): 0.016800
Solubility(mol/l): 0.000069
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: -6.97
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: 2.00
48889175

O=C(c1cnn[nH]1)N[C@@H]1CCCc2c1cccc2
Physiochemical Properties
Formula: C13H14N4O
Mol.Weight: 242.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 66.33
TPSA: 70.67

Lipophilicity
ILOGP: 1.10
XLOGP3: 1.56
WLOGP: 1.29

MLOGP:1.45
Silicos ITLogP: 2.01
Consensus LogP:1.48

Water solubility
ESOL
LogS: -2.58
Solubility(mg/ml): 0.639000
Solubility(mol/l): 0.002640
Class: Soluble

Ali
LogS: -2.65
Solubility(mg/ml): 0.537000
Solubility(mol/l): 0.002220
Class: Soluble

SilicosIT
LogS: -4.26
Solubility(mg/ml): 0.013200
Solubility(mol/l): 0.000054
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: -6.67
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: 2.56
72293911

COc1cc(C#N)ccc1OCCn1cncn1
Physiochemical Properties
Formula: C12H12N4O2
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 63.31
TPSA: 72.96

Lipophilicity
ILOGP: 2.17
XLOGP3: 1.29
WLOGP: 1.24

MLOGP:0.23
Silicos ITLogP: 1.16
Consensus LogP:1.22

Water solubility
ESOL
LogS: -2.29
Solubility(mg/ml): 1.250000
Solubility(mol/l): 0.005140
Class: Soluble

Ali
LogS: -2.42
Solubility(mg/ml): 0.924000
Solubility(mol/l): 0.003780
Class: Soluble

SilicosIT
LogS: -3.33
Solubility(mg/ml): 0.116000
Solubility(mol/l): 0.000473
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.87
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
76558544

COc1cc(C#N)ccc1OCCn1cncn1
Physiochemical Properties
Formula: C12H12N4O2
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 63.31
TPSA: 72.96

Lipophilicity
ILOGP: 2.17
XLOGP3: 1.29
WLOGP: 1.24

MLOGP:0.23
Silicos ITLogP: 1.16
Consensus LogP:1.22

Water solubility
ESOL
LogS: -2.29
Solubility(mg/ml): 1.250000
Solubility(mol/l): 0.005140
Class: Soluble

Ali
LogS: -2.42
Solubility(mg/ml): 0.924000
Solubility(mol/l): 0.003780
Class: Soluble

SilicosIT
LogS: -3.33
Solubility(mg/ml): 0.116000
Solubility(mol/l): 0.000473
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.87
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
19428173

O=C(N[C@H](C(=O)[O-])[C@H](O)C)CNC(=O)C
Physiochemical Properties
Formula: C8H13N2O5
Mol.Weight: 217.20
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.62
Rotatable bonds: 7
H-bond acceptors: 5
H-bond donors: 3
MR: 47.56
TPSA: 118.56

Lipophilicity
ILOGP: 0.82
XLOGP3: -1.74
WLOGP: -3.26

MLOGP:-1.61
Silicos ITLogP: -1.23
Consensus LogP:-1.40

Water solubility
ESOL
LogS: 0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.350000
Class: Highly soluble

Ali
LogS: -0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.582000
Class: Very soluble

SilicosIT
LogS: 0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.090000
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: -8.86
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
60893889

CC[C@H](NC(=O)NCC(=O)NC(C)(C)C)C
Physiochemical Properties
Formula: C11H23N3O2
Mol.Weight: 229.32
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.82
Rotatable bonds: 8
H-bond acceptors: 2
H-bond donors: 3
MR: 64.22
TPSA: 70.23

Lipophilicity
ILOGP: 2.06
XLOGP3: 1.03
WLOGP: 1.00

MLOGP:1.02
Silicos ITLogP: 0.58
Consensus LogP:1.14

Water solubility
ESOL
LogS: -1.38
Solubility(mg/ml): 9.500000
Solubility(mol/l): 0.041400
Class: Very soluble

Ali
LogS: -2.09
Solubility(mg/ml): 1.840000
Solubility(mol/l): 0.008040
Class: Soluble

SilicosIT
LogS: -2.78
Solubility(mg/ml): 0.378000
Solubility(mol/l): 0.001650
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.97
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 2.73
16971520

Cc1cc(C)nc(n1)n1c(N)cc(=O)[nH]c1=O
Physiochemical Properties
Formula: C10H11N5O2
Mol.Weight: 233.23
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 2
MR: 62.59
TPSA: 106.66

Lipophilicity
ILOGP: 1.44
XLOGP3: -0.29
WLOGP: -0.48

MLOGP:0.23
Silicos ITLogP: 0.84
Consensus LogP:0.35

Water solubility
ESOL
LogS: -1.56
Solubility(mg/ml): 6.430000
Solubility(mol/l): 0.027600
Class: Very soluble

Ali
LogS: -1.49
Solubility(mg/ml): 7.540000
Solubility(mol/l): 0.032300
Class: Very soluble

SilicosIT
LogS: -2.84
Solubility(mg/ml): 0.339000
Solubility(mol/l): 0.001460
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.93
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.65
84382838

COc1cccc(n1)C(=O)Nc1ccccc1O
Physiochemical Properties
Formula: C13H12N2O3
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 66.97
TPSA: 71.45

Lipophilicity
ILOGP: 2.35
XLOGP3: 1.97
WLOGP: 1.86

MLOGP:1.00
Silicos ITLogP: 1.58
Consensus LogP:1.75

Water solubility
ESOL
LogS: -2.82
Solubility(mg/ml): 0.366000
Solubility(mol/l): 0.001500
Class: Soluble

Ali
LogS: -3.10
Solubility(mg/ml): 0.196000
Solubility(mol/l): 0.000802
Class: Soluble

SilicosIT
LogS: -4.10
Solubility(mg/ml): 0.019400
Solubility(mol/l): 0.000079
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: -6.39
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: 2.08
270639

CCNc1nc(Nc2ccccc2)nc(n1)C#N
Physiochemical Properties
Formula: C12H12N6
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 68.20
TPSA: 86.52

Lipophilicity
ILOGP: 2.40
XLOGP3: 2.59
WLOGP: 1.73

MLOGP:0.46
Silicos ITLogP: 1.14
Consensus LogP:1.66

Water solubility
ESOL
LogS: -3.19
Solubility(mg/ml): 0.155000
Solubility(mol/l): 0.000645
Class: Soluble

Ali
LogS: -4.06
Solubility(mg/ml): 0.021100
Solubility(mol/l): 0.000088
Class: Moderately soluble

SilicosIT
LogS: -4.79
Solubility(mg/ml): 0.003930
Solubility(mol/l): 0.000016
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: -5.93
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
57331016

N#Cc1ccc(cc1)Nc1nc(C)cc(n1)Cl
Physiochemical Properties
Formula: C12H9ClN4
Mol.Weight: 244.68
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 66.27
TPSA: 61.60

Lipophilicity
ILOGP: 2.47
XLOGP3: 3.16
WLOGP: 3.05

MLOGP:1.56
Silicos ITLogP: 2.74
Consensus LogP:2.60

Water solubility
ESOL
LogS: -3.74
Solubility(mg/ml): 0.044700
Solubility(mol/l): 0.000183
Class: Soluble

Ali
LogS: -4.12
Solubility(mg/ml): 0.018400
Solubility(mol/l): 0.000075
Class: Moderately soluble

SilicosIT
LogS: -5.32
Solubility(mg/ml): 0.001180
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log kp: -5.55
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
531608

Cc1cc(C)nc(n1)NC1=[NH+][C@H]2[C@@H](N1)CCCC2
Physiochemical Properties
Formula: C13H20N5
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.62
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 80.57
TPSA: 63.81

Lipophilicity
ILOGP: 2.16
XLOGP3: 1.33
WLOGP: -1.10

MLOGP:1.66
Silicos ITLogP: 2.21
Consensus LogP:1.25

Water solubility
ESOL
LogS: -2.32
Solubility(mg/ml): 1.180000
Solubility(mol/l): 0.004790
Class: Soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.320000
Solubility(mol/l): 0.005350
Class: Soluble

SilicosIT
LogS: -4.05
Solubility(mg/ml): 0.022100
Solubility(mol/l): 0.000090
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.86
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: 3.79
68572046

Cc1ccnc(c1)Nc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C13H12N4
Mol.Weight: 224.26
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 68.40
TPSA: 53.60

Lipophilicity
ILOGP: 0.94
XLOGP3: 2.99
WLOGP: 3.01

MLOGP:2.16
Silicos ITLogP: 2.69
Consensus LogP:2.36

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -5.55
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99
92564950

CC(n1ncc(c1)N[C@@H]1C[NH+]([C@@H](C1)C)C1CC1)C
Physiochemical Properties
Formula: C14H25N4
Mol.Weight: 249.38
Heavy atoms: 18
Aromatic heavy atoms:5
Fraction Csp3: 0.79
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 79.60
TPSA: 34.29

Lipophilicity
ILOGP: 3.04
XLOGP3: 2.14
WLOGP: 0.45

MLOGP:-2.01
Silicos ITLogP: 1.09
Consensus LogP:0.94

Water solubility
ESOL
LogS: -2.68
Solubility(mg/ml): 0.526000
Solubility(mol/l): 0.002110
Class: Soluble

Ali
LogS: -2.49
Solubility(mg/ml): 0.803000
Solubility(mol/l): 0.003220
Class: Soluble

SilicosIT
LogS: -2.26
Solubility(mg/ml): 1.370000
Solubility(mol/l): 0.005480
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.30
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: 3.45
40539560

CCc1nc(sc1C)NC(=O)c1cnccn1
Physiochemical Properties
Formula: C11H12N4OS
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 66.66
TPSA: 96.01

Lipophilicity
ILOGP: 1.17
XLOGP3: 1.55
WLOGP: 1.87

MLOGP:-0.05
Silicos ITLogP: 2.96
Consensus LogP:1.50

Water solubility
ESOL
LogS: -2.57
Solubility(mg/ml): 0.667000
Solubility(mol/l): 0.002690
Class: Soluble

Ali
LogS: -3.18
Solubility(mg/ml): 0.166000
Solubility(mol/l): 0.000667
Class: Soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: 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: 2.83
47828796

O=C(c1nn[nH]c1)Nc1sc2c(n1)CCC2
Physiochemical Properties
Formula: C9H9N5OS
Mol.Weight: 235.27
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 58.89
TPSA: 111.80

Lipophilicity
ILOGP: 0.40
XLOGP3: 0.93
WLOGP: 0.81

MLOGP:0.21
Silicos ITLogP: 2.38
Consensus LogP:0.95

Water solubility
ESOL
LogS: -2.15
Solubility(mg/ml): 1.670000
Solubility(mol/l): 0.007100
Class: Soluble

Ali
LogS: -2.86
Solubility(mg/ml): 0.322000
Solubility(mol/l): 0.001370
Class: Soluble

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.181000
Solubility(mol/l): 0.000767
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: -7.07
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: 2.96
83663798

[O-]C(=O)C(C[C@H]1c2cc(O)ccc2CC[NH2+]1)C
Physiochemical Properties
Formula: C13H17NO3
Mol.Weight: 235.28
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 67.83
TPSA: 76.97

Lipophilicity
ILOGP: 1.66
XLOGP3: -0.85
WLOGP: -1.38

MLOGP:-2.41
Silicos ITLogP: 1.74
Consensus LogP:-0.25

Water solubility
ESOL
LogS: -0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.149000
Class: Very soluble

Ali
LogS: -0.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.518000
Class: Very soluble

SilicosIT
LogS: -2.69
Solubility(mg/ml): 0.475000
Solubility(mol/l): 0.002020
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69
19518444

N#Cc1ccnc(c1)Nc1cccc2c1nccc2
Physiochemical Properties
Formula: C15H10N4
Mol.Weight: 246.27
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 73.80
TPSA: 61.60

Lipophilicity
ILOGP: 2.08
XLOGP3: 2.71
WLOGP: 3.25

MLOGP:1.49
Silicos ITLogP: 2.65
Consensus LogP:2.43

Water solubility
ESOL
LogS: -3.57
Solubility(mg/ml): 0.067000
Solubility(mol/l): 0.000272
Class: Soluble

Ali
LogS: -3.66
Solubility(mg/ml): 0.054300
Solubility(mol/l): 0.000220
Class: Soluble

SilicosIT
LogS: -5.99
Solubility(mg/ml): 0.000253
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: -5.88
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.64
76562297

NC(=O)CNC(=O)c1cccc(n1)n1cccn1
Physiochemical Properties
Formula: C11H11N5O2
Mol.Weight: 245.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 62.07
TPSA: 102.90

Lipophilicity
ILOGP: 1.50
XLOGP3: -0.29
WLOGP: -0.52

MLOGP:-0.52
Silicos ITLogP: -0.46
Consensus LogP:-0.06

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

Ali
LogS: -1.41
Solubility(mg/ml): 9.520000
Solubility(mol/l): 0.038800
Class: Very soluble

SilicosIT
LogS: -2.56
Solubility(mg/ml): 0.682000
Solubility(mol/l): 0.002780
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.00
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
76136270

OC[C@@H](c1nccn1c1ccccc1C(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 63.48
TPSA: 105.82

Lipophilicity
ILOGP: 1.04
XLOGP3: -2.84
WLOGP: -1.81

MLOGP:-3.86
Silicos ITLogP: 0.05
Consensus LogP:-1.48

Water solubility
ESOL
LogS: 0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.690000
Class: Highly soluble

Ali
LogS: 1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.83
Solubility(mg/ml): 3.690000
Solubility(mol/l): 0.014900
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.82
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.75
77298572

NC(=O)[C@H](c1ccc2c(c1)CCCC2)O
Physiochemical Properties
Formula: C12H15NO2
Mol.Weight: 205.25
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 57.72
TPSA: 63.32

Lipophilicity
ILOGP: 1.66
XLOGP3: 1.56
WLOGP: 0.76

MLOGP:1.18
Silicos ITLogP: 2.00
Consensus LogP:1.43

Water solubility
ESOL
LogS: -2.26
Solubility(mg/ml): 1.130000
Solubility(mol/l): 0.005500
Class: Soluble

Ali
LogS: -2.50
Solubility(mg/ml): 0.649000
Solubility(mol/l): 0.003160
Class: Soluble

SilicosIT
LogS: -2.58
Solubility(mg/ml): 0.546000
Solubility(mol/l): 0.002660
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.37
4873508

[NH2+]=C(Nc1[nH]c(C)cc(=O)n1)Nc1ccccc1
Physiochemical Properties
Formula: C12H14N5O
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 4
MR: 72.22
TPSA: 95.40

Lipophilicity
ILOGP: 1.26
XLOGP3: 0.73
WLOGP: -0.66

MLOGP:1.33
Silicos ITLogP: 1.48
Consensus LogP:0.83

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

Ali
LogS: -2.31
Solubility(mg/ml): 1.190000
Solubility(mol/l): 0.004870
Class: Soluble

SilicosIT
LogS: -4.67
Solubility(mg/ml): 0.005260
Solubility(mol/l): 0.000022
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.27
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.52
13353957

[O-]C(=O)C[C@@H]([C@@H](C(=O)[O-])O)[NH3+]
Physiochemical Properties
Formula: C5H8NO5
Mol.Weight: 162.12
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 30.93
TPSA: 128.13

Lipophilicity
ILOGP: -0.45
XLOGP3: -4.49
WLOGP: -5.15

MLOGP:-5.46
Silicos ITLogP: -1.84
Consensus LogP:-3.48

Water solubility
ESOL
LogS: 2.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 1.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.48
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
75947422

[O-]C(=O)[C@@H](n1c(N)[nH+]c2c1c(F)ccc2)C
Physiochemical Properties
Formula: C10H10FN3O2
Mol.Weight: 223.20
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 55.70
TPSA: 85.22

Lipophilicity
ILOGP: 1.18
XLOGP3: 1.29
WLOGP: -0.08

MLOGP:1.20
Silicos ITLogP: 0.52
Consensus LogP:0.82

Water solubility
ESOL
LogS: -2.32
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004780
Class: Soluble

Ali
LogS: -2.68
Solubility(mg/ml): 0.467000
Solubility(mol/l): 0.002090
Class: Soluble

SilicosIT
LogS: -1.82
Solubility(mg/ml): 3.360000
Solubility(mol/l): 0.015000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.75
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: 2.59
35576269

Cc1ccc2c(c1)nc([nH]2)n1nc(cc1N)C
Physiochemical Properties
Formula: C12H13N5
Mol.Weight: 227.27
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.17
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 67.55
TPSA: 72.52

Lipophilicity
ILOGP: 2.14
XLOGP3: 2.21
WLOGP: 1.96

MLOGP:2.18
Silicos ITLogP: 1.73
Consensus LogP:2.04

Water solubility
ESOL
LogS: -3.18
Solubility(mg/ml): 0.149000
Solubility(mol/l): 0.000653
Class: Soluble

Ali
LogS: -3.37
Solubility(mg/ml): 0.097500
Solubility(mol/l): 0.000429
Class: Soluble

SilicosIT
LogS: -3.86
Solubility(mg/ml): 0.031100
Solubility(mol/l): 0.000137
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.41
82522356

[O-]C(=O)C[C@@H]([NH3+])C(=O)NC
Physiochemical Properties
Formula: C5H10N2O3
Mol.Weight: 146.14
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 32.95
TPSA: 96.87

Lipophilicity
ILOGP: 0.19
XLOGP3: -4.12
WLOGP: -3.52

MLOGP:-5.05
Silicos ITLogP: -1.36
Consensus LogP:-2.77

Water solubility
ESOL
LogS: 2.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.930000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.12
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.78
26895660

[O-]C(=O)[C@@H]([C@H](c1cccnc1)[NH3+])O
Physiochemical Properties
Formula: C8H10N2O3
Mol.Weight: 182.18
Heavy atoms: 13
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 43.77
TPSA: 100.89

Lipophilicity
ILOGP: 0.22
XLOGP3: -3.59
WLOGP: -2.85

MLOGP:-4.97
Silicos ITLogP: -0.41
Consensus LogP:-2.32

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

Ali
LogS: 2.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.56
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.275000
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: -9.96
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
32394581

C[C@@H]1C[C@H]1CNC(=O)c1ccc2c(n1)cccc2
Physiochemical Properties
Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 71.85
TPSA: 41.99

Lipophilicity
ILOGP: 3.02
XLOGP3: 3.46
WLOGP: 2.62

MLOGP:2.30
Silicos ITLogP: 2.92
Consensus LogP:2.86

Water solubility
ESOL
LogS: -3.66
Solubility(mg/ml): 0.053000
Solubility(mol/l): 0.000220
Class: Soluble

Ali
LogS: -4.02
Solubility(mg/ml): 0.022800
Solubility(mol/l): 0.000095
Class: Moderately soluble

SilicosIT
LogS: -4.87
Solubility(mg/ml): 0.003260
Solubility(mol/l): 0.000014
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: -5.31
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
37623227

[NH3+][C@H](C(=O)NCc1ccc(cc1)C)CC(=O)N
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: 65.48
TPSA: 99.83

Lipophilicity
ILOGP: 1.48
XLOGP3: -0.63
WLOGP: -1.05

MLOGP:-3.47
Silicos ITLogP: 0.67
Consensus LogP:-0.60

Water solubility
ESOL
LogS: -0.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.169000
Class: Very soluble

Ali
LogS: -0.99
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.101000
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: -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: 1.99
40685294

CCNc1ncnc(c1N)Nc1cccc(n1)C
Physiochemical Properties
Formula: C12H16N6
Mol.Weight: 244.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 72.85
TPSA: 88.75

Lipophilicity
ILOGP: 1.76
XLOGP3: 1.75
WLOGP: 1.75

MLOGP:0.40
Silicos ITLogP: 0.90
Consensus LogP:1.31

Water solubility
ESOL
LogS: -2.69
Solubility(mg/ml): 0.503000
Solubility(mol/l): 0.002060
Class: Soluble

Ali
LogS: -3.23
Solubility(mg/ml): 0.144000
Solubility(mol/l): 0.000588
Class: Soluble

SilicosIT
LogS: -4.73
Solubility(mg/ml): 0.004580
Solubility(mol/l): 0.000019
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
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: 2.62
76558568

O=C(c1cccc(n1)n1cccn1)NC1CC1
Physiochemical Properties
Formula: C12H12N4O
Mol.Weight: 228.25
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 61.86
TPSA: 59.81

Lipophilicity
ILOGP: 1.82
XLOGP3: 1.32
WLOGP: 1.10

MLOGP:1.04
Silicos ITLogP: 0.98
Consensus LogP:1.25

Water solubility
ESOL
LogS: -2.30
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.004990
Class: Soluble

Ali
LogS: -2.18
Solubility(mg/ml): 1.520000
Solubility(mol/l): 0.006650
Class: Soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.157000
Solubility(mol/l): 0.000689
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: -6.76
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: 2.18
5442439

Fc1ccccc1Nc1ncnc2c1nnn2C
Physiochemical Properties
Formula: C11H9FN6
Mol.Weight: 244.23
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.09
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 1
MR: 63.88
TPSA: 68.52

Lipophilicity
ILOGP: 2.35
XLOGP3: 1.70
WLOGP: 2.06

MLOGP:1.59
Silicos ITLogP: 0.99
Consensus LogP:1.74

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

Ali
LogS: -2.75
Solubility(mg/ml): 0.430000
Solubility(mol/l): 0.001760
Class: Soluble

SilicosIT
LogS: -4.21
Solubility(mg/ml): 0.015100
Solubility(mol/l): 0.000062
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: -6.58
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: 2.69
78023513

O=C(N=c1[nH]c2c([nH]1)cccc2)CCC(C)(C)C
Physiochemical Properties
Formula: C14H19N3O
Mol.Weight: 245.32
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 72.86
TPSA: 61.01

Lipophilicity
ILOGP: 2.39
XLOGP3: 3.14
WLOGP: 2.75

MLOGP:2.78
Silicos ITLogP: 4.09
Consensus LogP:3.03

Water solubility
ESOL
LogS: -3.45
Solubility(mg/ml): 0.088000
Solubility(mol/l): 0.000359
Class: Soluble

Ali
LogS: -4.09
Solubility(mg/ml): 0.019900
Solubility(mol/l): 0.000081
Class: Moderately soluble

SilicosIT
LogS: -4.94
Solubility(mg/ml): 0.002840
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: -5.57
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.45
12525582

O=C(c1ccccn1)Nc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C13H10N4O
Mol.Weight: 238.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 68.10
TPSA: 70.67

Lipophilicity
ILOGP: 0.10
XLOGP3: 1.92
WLOGP: 2.02

MLOGP:1.25
Silicos ITLogP: 2.08
Consensus LogP:1.48

Water solubility
ESOL
LogS: -2.95
Solubility(mg/ml): 0.270000
Solubility(mol/l): 0.001130
Class: Soluble

Ali
LogS: -3.03
Solubility(mg/ml): 0.224000
Solubility(mol/l): 0.000938
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: -6.39
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: 1.81
37760583

O=C(c1ncccc1O)Nc1ccc(c(c1)F)C
Physiochemical Properties
Formula: C13H11FN2O2
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 65.40
TPSA: 62.22

Lipophilicity
ILOGP: 1.86
XLOGP3: 2.68
WLOGP: 2.72

MLOGP:1.56
Silicos ITLogP: 2.47
Consensus LogP:2.26

Water solubility
ESOL
LogS: -3.35
Solubility(mg/ml): 0.110000
Solubility(mol/l): 0.000446
Class: Soluble

Ali
LogS: -3.64
Solubility(mg/ml): 0.056600
Solubility(mol/l): 0.000230
Class: Soluble

SilicosIT
LogS: -4.64
Solubility(mg/ml): 0.005640
Solubility(mol/l): 0.000023
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: -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: 1.88
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
5729792

COc1ccc(cc1)NC(=O)c1n[nH]cn1
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: 2
MR: 57.09
TPSA: 79.90

Lipophilicity
ILOGP: 1.06
XLOGP3: 1.13
WLOGP: 0.87

MLOGP:-0.07
Silicos ITLogP: 1.08
Consensus LogP:0.82

Water solubility
ESOL
LogS: -2.15
Solubility(mg/ml): 1.550000
Solubility(mol/l): 0.007090
Class: Soluble

Ali
LogS: -2.40
Solubility(mg/ml): 0.865000
Solubility(mol/l): 0.003970
Class: Soluble

SilicosIT
LogS: -3.52
Solubility(mg/ml): 0.066700
Solubility(mol/l): 0.000305
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: 0
Leadlikeness: 1
Synthetic Accessibility: 1.80
37502154

N#Cc1cccc(c1)CNc1nc(C)cc(n1)C
Physiochemical Properties
Formula: C14H14N4
Mol.Weight: 238.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.21
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 70.47
TPSA: 61.60

Lipophilicity
ILOGP: 2.64
XLOGP3: 2.53
WLOGP: 2.23

MLOGP:1.29
Silicos ITLogP: 2.96
Consensus LogP:2.33

Water solubility
ESOL
LogS: -3.21
Solubility(mg/ml): 0.148000
Solubility(mol/l): 0.000621
Class: Soluble

Ali
LogS: -3.47
Solubility(mg/ml): 0.080700
Solubility(mol/l): 0.000339
Class: Soluble

SilicosIT
LogS: -5.49
Solubility(mg/ml): 0.000766
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: Yes
Log kp: -5.96
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09
82365515

[O-]C(=O)C[C@H]1CCCCN1c1cccc[nH+]1
Physiochemical Properties
Formula: C12H16N2O2
Mol.Weight: 220.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 64.02
TPSA: 57.51

Lipophilicity
ILOGP: 1.78
XLOGP3: 1.72
WLOGP: -0.38

MLOGP:1.41
Silicos ITLogP: 1.31
Consensus LogP:1.17

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 0.942000
Solubility(mol/l): 0.004280
Class: Soluble

Ali
LogS: -2.54
Solubility(mg/ml): 0.630000
Solubility(mol/l): 0.002860
Class: Soluble

SilicosIT
LogS: -2.31
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004950
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.42
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
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
13019819

CNC(=O)CNC(=O)c1ccc2c(n1)cccc2
Physiochemical Properties
Formula: C13H13N3O2
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.15
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 67.35
TPSA: 71.09

Lipophilicity
ILOGP: 2.19
XLOGP3: 1.57
WLOGP: 0.71

MLOGP:0.43
Silicos ITLogP: 1.45
Consensus LogP:1.27

Water solubility
ESOL
LogS: -2.42
Solubility(mg/ml): 0.928000
Solubility(mol/l): 0.003820
Class: Soluble

Ali
LogS: -2.67
Solubility(mg/ml): 0.516000
Solubility(mol/l): 0.002120
Class: Soluble

SilicosIT
LogS: -4.50
Solubility(mg/ml): 0.007690
Solubility(mol/l): 0.000032
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: -6.67
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: 1.72
40060560

Cc1cc(C)nc(n1)Nc1ccc([nH+]c1)N(C)C
Physiochemical Properties
Formula: C13H18N5
Mol.Weight: 244.32
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 74.40
TPSA: 55.19

Lipophilicity
ILOGP: 2.52
XLOGP3: 2.27
WLOGP: 1.72

MLOGP:1.22
Silicos ITLogP: 1.67
Consensus LogP:1.88

Water solubility
ESOL
LogS: -3.08
Solubility(mg/ml): 0.203000
Solubility(mol/l): 0.000831
Class: Soluble

Ali
LogS: -3.07
Solubility(mg/ml): 0.210000
Solubility(mol/l): 0.000859
Class: Soluble

SilicosIT
LogS: -4.74
Solubility(mg/ml): 0.004440
Solubility(mol/l): 0.000018
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.18
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.55
83660363

Oc1ccc2c(c1)CC[NH2+][C@H]2CC(C(=O)[O-])(C)C
Physiochemical Properties
Formula: C14H19NO3
Mol.Weight: 249.31
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 72.37
TPSA: 76.97

Lipophilicity
ILOGP: 1.71
XLOGP3: -0.49
WLOGP: -0.99

MLOGP:-2.15
Silicos ITLogP: 1.96
Consensus LogP:0.01

Water solubility
ESOL
LogS: -1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.074900
Class: Very soluble

Ali
LogS: -0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.219000
Class: Very soluble

SilicosIT
LogS: -3.08
Solubility(mg/ml): 0.207000
Solubility(mol/l): 0.000830
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: -8.17
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: 2.50
86864969

O[C@@H]([C@@H](O[S@@](=O)O)O)O[S@@](=O)O
Physiochemical Properties
Formula: C2H6O8S2
Mol.Weight: 222.19
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 5
H-bond acceptors: 8
H-bond donors: 4
MR: 35.92
TPSA: 171.94

Lipophilicity
ILOGP: -1.10
XLOGP3: -1.53
WLOGP: -0.34

MLOGP:-3.12
Silicos ITLogP: -3.27
Consensus LogP:-1.87

Water solubility
ESOL
LogS: 0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.190000
Class: Highly soluble

Ali
LogS: -1.57
Solubility(mg/ml): 5.920000
Solubility(mol/l): 0.026700
Class: Very soluble

SilicosIT
LogS: 2.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
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: -8.74
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 1
Egan: 1
Muegge: 2
Bioavalability Score: 0.11

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 4.31
44448345

CCCCNC(=O)c1csc(n1)n1cccc1
Physiochemical Properties
Formula: C12H15N3OS
Mol.Weight: 249.33
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 1
MR: 68.86
TPSA: 75.16

Lipophilicity
ILOGP: 2.62
XLOGP3: 2.55
WLOGP: 2.46

MLOGP:1.37
Silicos ITLogP: 2.74
Consensus LogP:2.35

Water solubility
ESOL
LogS: -3.03
Solubility(mg/ml): 0.232000
Solubility(mol/l): 0.000930
Class: Soluble

Ali
LogS: -3.78
Solubility(mg/ml): 0.041800
Solubility(mol/l): 0.000168
Class: Soluble

SilicosIT
LogS: -3.80
Solubility(mg/ml): 0.039200
Solubility(mol/l): 0.000157
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.70
40723486

CN(c1ncnc(c1N)Nc1ccccn1)C
Physiochemical Properties
Formula: C11H14N6
Mol.Weight: 230.27
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 67.98
TPSA: 79.96

Lipophilicity
ILOGP: 1.31
XLOGP3: 1.12
WLOGP: 1.27

MLOGP:0.12
Silicos ITLogP: -0.02
Consensus LogP:0.76

Water solubility
ESOL
LogS: -2.30
Solubility(mg/ml): 1.160000
Solubility(mol/l): 0.005040
Class: Soluble

Ali
LogS: -2.39
Solubility(mg/ml): 0.933000
Solubility(mol/l): 0.004050
Class: Soluble

SilicosIT
LogS: -3.61
Solubility(mg/ml): 0.056800
Solubility(mol/l): 0.000247
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: -6.91
Druglikeness
Lipinski: 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
83379771

Clc1ccc(cn1)CNc1cccc(c1O)C
Physiochemical Properties
Formula: C13H13ClN2O
Mol.Weight: 248.71
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 70.03
TPSA: 45.15

Lipophilicity
ILOGP: 2.31
XLOGP3: 3.30
WLOGP: 3.02

MLOGP:1.94
Silicos ITLogP: 3.15
Consensus LogP:2.74

Water solubility
ESOL
LogS: -3.79
Solubility(mg/ml): 0.040800
Solubility(mol/l): 0.000164
Class: Soluble

Ali
LogS: -3.92
Solubility(mg/ml): 0.029600
Solubility(mol/l): 0.000119
Class: Soluble

SilicosIT
LogS: -5.43
Solubility(mg/ml): 0.000920
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: -5.47
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 1.94
86864967

O[C@H]([C@H](O[S@@](=O)O)O)O[S@@](=O)O
Physiochemical Properties
Formula: C2H6O8S2
Mol.Weight: 222.19
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 5
H-bond acceptors: 8
H-bond donors: 4
MR: 35.92
TPSA: 171.94

Lipophilicity
ILOGP: -0.94
XLOGP3: -1.53
WLOGP: -0.34

MLOGP:-3.12
Silicos ITLogP: -3.27
Consensus LogP:-1.84

Water solubility
ESOL
LogS: 0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.190000
Class: Highly soluble

Ali
LogS: -1.57
Solubility(mg/ml): 5.920000
Solubility(mol/l): 0.026700
Class: Very soluble

SilicosIT
LogS: 2.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
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: -8.74
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 1
Egan: 1
Muegge: 2
Bioavalability Score: 0.11

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 4.31
42573319

N#Cc1ccc(c(c1)F)Nc1sc(c(n1)C)C
Physiochemical Properties
Formula: C12H10FN3S
Mol.Weight: 247.29
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 66.26
TPSA: 76.95

Lipophilicity
ILOGP: 2.63
XLOGP3: 3.45
WLOGP: 3.93

MLOGP:1.91
Silicos ITLogP: 4.19
Consensus LogP:3.22

Water solubility
ESOL
LogS: -3.89
Solubility(mg/ml): 0.031600
Solubility(mol/l): 0.000128
Class: Soluble

Ali
LogS: -4.75
Solubility(mg/ml): 0.004430
Solubility(mol/l): 0.000018
Class: Moderately soluble

SilicosIT
LogS: -5.01
Solubility(mg/ml): 0.002420
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -5.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.63
75912447

N#Cc1cccc(c1)NC(=O)c1nccn1CC
Physiochemical Properties
Formula: C13H12N4O
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.23
TPSA: 70.71

Lipophilicity
ILOGP: 2.06
XLOGP3: 1.20
WLOGP: 1.84

MLOGP:0.43
Silicos ITLogP: 1.39
Consensus LogP:1.38

Water solubility
ESOL
LogS: -2.27
Solubility(mg/ml): 1.280000
Solubility(mol/l): 0.005320
Class: Soluble

Ali
LogS: -2.28
Solubility(mg/ml): 1.260000
Solubility(mol/l): 0.005230
Class: Soluble

SilicosIT
LogS: -3.81
Solubility(mg/ml): 0.037000
Solubility(mol/l): 0.000154
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.91
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97
40707349

CCNc1ncnc(c1N)Nc1ccccn1
Physiochemical Properties
Formula: C11H14N6
Mol.Weight: 230.27
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 67.89
TPSA: 88.75

Lipophilicity
ILOGP: 1.06
XLOGP3: 1.34
WLOGP: 1.45

MLOGP:0.12
Silicos ITLogP: 0.42
Consensus LogP:0.88

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 0.982000
Solubility(mol/l): 0.004260
Class: Soluble

Ali
LogS: -2.81
Solubility(mg/ml): 0.360000
Solubility(mol/l): 0.001570
Class: Soluble

SilicosIT
LogS: -4.34
Solubility(mg/ml): 0.010500
Solubility(mol/l): 0.000046
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: -6.75
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: 2.58
54072290

C[NH2+][C@H](C(=O)N[C@H](C(=O)N)C)C
Physiochemical Properties
Formula: C7H16N3O2
Mol.Weight: 174.22
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 45.73
TPSA: 88.80

Lipophilicity
ILOGP: 0.88
XLOGP3: -1.11
WLOGP: -2.44

MLOGP:-4.73
Silicos ITLogP: -0.96
Consensus LogP:-1.67

Water solubility
ESOL
LogS: 0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.290000
Class: Highly soluble

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

SilicosIT
LogS: -0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.167000
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: -8.15
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
95422793

Cc1onc(c1)C[NH+]1CCCC[C@@H]1c1ncc[nH]1
Physiochemical Properties
Formula: C13H19N4O
Mol.Weight: 247.32
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.54
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 72.76
TPSA: 59.15

Lipophilicity
ILOGP: 2.08
XLOGP3: 1.19
WLOGP: 0.16

MLOGP:-3.19
Silicos ITLogP: 2.37
Consensus LogP:0.52

Water solubility
ESOL
LogS: -2.34
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.004610
Class: Soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.320000
Solubility(mol/l): 0.009370
Class: Soluble

SilicosIT
LogS: -3.88
Solubility(mg/ml): 0.032200
Solubility(mol/l): 0.000130
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: -6.96
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.25
42762239

Cc1noc(n1)NC(=O)c1n[nH]c2c1cccc2
Physiochemical Properties
Formula: C11H9N5O2
Mol.Weight: 243.22
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 63.13
TPSA: 96.70

Lipophilicity
ILOGP: 1.62
XLOGP3: 1.67
WLOGP: 1.32

MLOGP:0.48
Silicos ITLogP: 1.45
Consensus LogP:1.31

Water solubility
ESOL
LogS: -2.78
Solubility(mg/ml): 0.406000
Solubility(mol/l): 0.001670
Class: Soluble

Ali
LogS: -3.31
Solubility(mg/ml): 0.118000
Solubility(mol/l): 0.000484
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012400
Solubility(mol/l): 0.000051
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 2.27
75415790

[O-]C(=O)[C@H](n1c(N)[nH+]c2c1ccc(c2)Cl)C
Physiochemical Properties
Formula: C10H10ClN3O2
Mol.Weight: 239.66
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 60.75
TPSA: 85.22

Lipophilicity
ILOGP: 1.12
XLOGP3: 2.19
WLOGP: 0.01

MLOGP:1.34
Silicos ITLogP: 0.74
Consensus LogP:1.08

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

Ali
LogS: -3.61
Solubility(mg/ml): 0.058400
Solubility(mol/l): 0.000244
Class: Soluble

SilicosIT
LogS: -2.16
Solubility(mg/ml): 1.660000
Solubility(mol/l): 0.006930
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: -6.21
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: 2.46
95077923

[O-]C(=O)[C@@H]1CCCCN1c1[nH]c2c([nH+]1)cccc2
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 71.07
TPSA: 73.30

Lipophilicity
ILOGP: 1.48
XLOGP3: 2.42
WLOGP: -0.29

MLOGP:1.62
Silicos ITLogP: 1.52
Consensus LogP:1.35

Water solubility
ESOL
LogS: -3.12
Solubility(mg/ml): 0.185000
Solubility(mol/l): 0.000753
Class: Soluble

Ali
LogS: -3.60
Solubility(mg/ml): 0.061400
Solubility(mol/l): 0.000250
Class: Soluble

SilicosIT
LogS: -2.79
Solubility(mg/ml): 0.402000
Solubility(mol/l): 0.001640
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: -6.08
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: 2.45
72376488

C1CC[C@H]([NH2+]1)c1cccc(n1)Nc1nccs1
Physiochemical Properties
Formula: C12H15N4S
Mol.Weight: 247.34
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 74.41
TPSA: 82.66

Lipophilicity
ILOGP: 2.22
XLOGP3: 2.02
WLOGP: 0.97

MLOGP:-2.54
Silicos ITLogP: 2.81
Consensus LogP:1.10

Water solubility
ESOL
LogS: -2.93
Solubility(mg/ml): 0.293000
Solubility(mol/l): 0.001180
Class: Soluble

Ali
LogS: -3.38
Solubility(mg/ml): 0.102000
Solubility(mol/l): 0.000414
Class: Soluble

SilicosIT
LogS: -4.43
Solubility(mg/ml): 0.009270
Solubility(mol/l): 0.000038
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: -6.37
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: 2.99
95924612

Cc1[nH]cc(n1)c1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C11H10N4
Mol.Weight: 198.22
Heavy atoms: 15
Aromatic heavy atoms:14
Fraction Csp3: 0.09
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 58.64
TPSA: 57.36

Lipophilicity
ILOGP: 1.39
XLOGP3: 1.72
WLOGP: 2.26

MLOGP:0.97
Silicos ITLogP: 3.06
Consensus LogP:1.88

Water solubility
ESOL
LogS: -2.78
Solubility(mg/ml): 0.331000
Solubility(mol/l): 0.001670
Class: Soluble

Ali
LogS: -2.54
Solubility(mg/ml): 0.571000
Solubility(mol/l): 0.002880
Class: Soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.004360
Solubility(mol/l): 0.000022
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -6.29
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
150123

Cc1cc(C)nc(n1)Nc1ccc(cc1)C(=O)C
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.21
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 71.70
TPSA: 54.88

Lipophilicity
ILOGP: 2.49
XLOGP3: 2.52
WLOGP: 3.04

MLOGP:1.56
Silicos ITLogP: 2.98
Consensus LogP:2.52

Water solubility
ESOL
LogS: -3.22
Solubility(mg/ml): 0.146000
Solubility(mol/l): 0.000604
Class: Soluble

Ali
LogS: -3.32
Solubility(mg/ml): 0.116000
Solubility(mol/l): 0.000480
Class: Soluble

SilicosIT
LogS: -5.34
Solubility(mg/ml): 0.001110
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: No
CYP3A4: No
Log kp: -5.98
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

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