ADME PROPERTIES of CD86 ligands
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ZINC ID           RADAR PROPERTIES
39962616

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10
63887176

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09
75856214

NC(=[NH2+])[C@@](c1nccn1c1ccncc1)(O)C
Physiochemical Properties
Formula: C11H14N5O
Mol.Weight: 232.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 63.95
TPSA: 102.55

Lipophilicity
ILOGP: 0.51
XLOGP3: -0.82
WLOGP: -1.52

MLOGP:-0.72
Silicos ITLogP: -0.03
Consensus LogP:-0.52

Water solubility
ESOL
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.090300
Class: Very soluble

Ali
LogS: -0.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.140000
Class: Very soluble

SilicosIT
LogS: -2.16
Solubility(mg/ml): 1.620000
Solubility(mol/l): 0.006970
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: -8.30
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: 2.82
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
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
72376489

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: 2.11
XLOGP3: 2.02
WLOGP: 0.97

MLOGP:-2.54
Silicos ITLogP: 2.81
Consensus LogP:1.08

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
76785935

C[NH2+][C@H](Cc1csc(n1)Nc1[n-]nnn1)C
Physiochemical Properties
Formula: C8H13N7S
Mol.Weight: 239.30
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 61.81
TPSA: 121.33

Lipophilicity
ILOGP: 0.62
XLOGP3: 1.09
WLOGP: -0.85

MLOGP:-3.29
Silicos ITLogP: 1.43
Consensus LogP:-0.20

Water solubility
ESOL
LogS: -2.14
Solubility(mg/ml): 1.720000
Solubility(mol/l): 0.007200
Class: Soluble

Ali
LogS: -3.23
Solubility(mg/ml): 0.141000
Solubility(mol/l): 0.000589
Class: Soluble

SilicosIT
LogS: -3.24
Solubility(mg/ml): 0.137000
Solubility(mol/l): 0.000571
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.99
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.35
28510152

C[C@@H](Cc1csc(n1)Nc1ncccn1)[NH3+]
Physiochemical Properties
Formula: C10H14N5S
Mol.Weight: 236.32
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 65.79
TPSA: 106.58

Lipophilicity
ILOGP: 1.90
XLOGP3: 1.23
WLOGP: 0.85

MLOGP:-3.54
Silicos ITLogP: 1.93
Consensus LogP:0.47

Water solubility
ESOL
LogS: -2.32
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.004730
Class: Soluble

Ali
LogS: -3.07
Solubility(mg/ml): 0.203000
Solubility(mol/l): 0.000860
Class: Soluble

SilicosIT
LogS: -3.61
Solubility(mg/ml): 0.058400
Solubility(mol/l): 0.000247
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: -6.87
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: 3.26
75856260

NC(=[NH2+])[C@@](c1nncn1c1ccccc1)(O)C
Physiochemical Properties
Formula: C11H14N5O
Mol.Weight: 232.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 63.95
TPSA: 102.55

Lipophilicity
ILOGP: 1.08
XLOGP3: -0.34
WLOGP: -1.52

MLOGP:0.49
Silicos ITLogP: -0.03
Consensus LogP:-0.06

Water solubility
ESOL
LogS: -1.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.045000
Class: Very soluble

Ali
LogS: -1.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.044500
Class: Very soluble

SilicosIT
LogS: -2.16
Solubility(mg/ml): 1.620000
Solubility(mol/l): 0.006970
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.96
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.97
72376495

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: 1.73
XLOGP3: 1.92
WLOGP: 0.91

MLOGP:-2.05
Silicos ITLogP: 2.14
Consensus LogP:0.93

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
76785942

C[NH2+][C@H](Cc1csc(n1)Nc1ncn[nH]1)C
Physiochemical Properties
Formula: C9H15N6S
Mol.Weight: 239.32
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.44
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 65.04
TPSA: 111.34

Lipophilicity
ILOGP: 0.71
XLOGP3: 1.53
WLOGP: 0.13

MLOGP:-3.39
Silicos ITLogP: 1.91
Consensus LogP:0.18

Water solubility
ESOL
LogS: -2.42
Solubility(mg/ml): 0.909000
Solubility(mol/l): 0.003800
Class: Soluble

Ali
LogS: -3.48
Solubility(mg/ml): 0.079800
Solubility(mol/l): 0.000333
Class: Soluble

SilicosIT
LogS: -3.62
Solubility(mg/ml): 0.058100
Solubility(mol/l): 0.000243
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: 3.38
28510144

C[C@H](Cc1csc(n1)Nc1nccs1)[NH3+]
Physiochemical Properties
Formula: C9H13N4S2
Mol.Weight: 241.36
Heavy atoms: 15
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 65.87
TPSA: 121.93

Lipophilicity
ILOGP: 1.80
XLOGP3: 1.98
WLOGP: 1.52

MLOGP:-3.37
Silicos ITLogP: 3.13
Consensus LogP:1.01

Water solubility
ESOL
LogS: -2.81
Solubility(mg/ml): 0.371000
Solubility(mol/l): 0.001540
Class: Soluble

Ali
LogS: -4.17
Solubility(mg/ml): 0.016500
Solubility(mol/l): 0.000068
Class: Moderately soluble

SilicosIT
LogS: -3.25
Solubility(mg/ml): 0.136000
Solubility(mol/l): 0.000565
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.37
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.43
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
37623196

CCc1ccccc1NC(=O)[C@@H](CC(=O)N)[NH3+]
Physiochemical Properties
Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 67.01
TPSA: 99.83

Lipophilicity
ILOGP: 1.31
XLOGP3: -0.71
WLOGP: -0.52

MLOGP:-3.20
Silicos ITLogP: 0.67
Consensus LogP:-0.49

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

Ali
LogS: -0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.123000
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: -8.25
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: 2.30
75856086

NC(=[NH2+])[C@@](c1nccn1c1ccccc1)(O)C
Physiochemical Properties
Formula: C12H15N4O
Mol.Weight: 231.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 66.16
TPSA: 89.66

Lipophilicity
ILOGP: 1.73
XLOGP3: 0.25
WLOGP: -0.91

MLOGP:0.37
Silicos ITLogP: 0.50
Consensus LogP:0.39

Water solubility
ESOL
LogS: -1.71
Solubility(mg/ml): 4.490000
Solubility(mol/l): 0.019400
Class: Very soluble

Ali
LogS: -1.69
Solubility(mg/ml): 4.680000
Solubility(mol/l): 0.020300
Class: Very soluble

SilicosIT
LogS: -2.53
Solubility(mg/ml): 0.683000
Solubility(mol/l): 0.002950
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: -7.53
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.84
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
39096122

COC(=O)Nc1nc2c([nH]1)C=C[C@H]([C@@H]2O)O
Physiochemical Properties
Formula: C9H11N3O4
Mol.Weight: 225.20
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 4
MR: 54.45
TPSA: 107.47

Lipophilicity
ILOGP: 0.11
XLOGP3: -1.09
WLOGP: -0.61

MLOGP:-1.14
Silicos ITLogP: -0.78
Consensus LogP:-0.70

Water solubility
ESOL
LogS: -0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.261000
Class: Very soluble

Ali
LogS: -0.68
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.210000
Class: Very soluble

SilicosIT
LogS: -0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.397000
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: -8.45
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: 3.81
76782969

CC(=CC(=O)Nc1scc(n1)C[C@H]([NH3+])C)C
Physiochemical Properties
Formula: C11H18N3OS
Mol.Weight: 240.35
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.45
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 68.92
TPSA: 97.87

Lipophilicity
ILOGP: 1.95
XLOGP3: 1.70
WLOGP: 1.03

MLOGP:-3.01
Silicos ITLogP: 2.45
Consensus LogP:0.82

Water solubility
ESOL
LogS: -2.30
Solubility(mg/ml): 1.200000
Solubility(mol/l): 0.004980
Class: Soluble

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

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.541000
Solubility(mol/l): 0.002250
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.57
32594169

[NH3+]CC(=O)Nc1cccc(c1)NC(=O)C[NH3+]
Physiochemical Properties
Formula: C10H16N4O2
Mol.Weight: 224.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 4
MR: 63.00
TPSA: 113.48

Lipophilicity
ILOGP: 0.74
XLOGP3: -1.32
WLOGP: -2.33

MLOGP:-8.01
Silicos ITLogP: -0.67
Consensus LogP:-2.32

Water solubility
ESOL
LogS: -0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.524000
Class: Very soluble

Ali
LogS: -0.56
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.273000
Class: Very soluble

SilicosIT
LogS: -2.50
Solubility(mg/ml): 0.712000
Solubility(mol/l): 0.003180
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: -8.61
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.85
76786529

CC[NH2+]Cc1csc(n1)Nc1nccc(c1)C
Physiochemical Properties
Formula: C12H17N4S
Mol.Weight: 249.36
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 73.06
TPSA: 82.66

Lipophilicity
ILOGP: 2.59
XLOGP3: 2.23
WLOGP: 1.52

MLOGP:-2.54
Silicos ITLogP: 3.17
Consensus LogP:1.39

Water solubility
ESOL
LogS: -2.94
Solubility(mg/ml): 0.286000
Solubility(mol/l): 0.001150
Class: Soluble

Ali
LogS: -3.60
Solubility(mg/ml): 0.062500
Solubility(mol/l): 0.000251
Class: Soluble

SilicosIT
LogS: -5.13
Solubility(mg/ml): 0.001840
Solubility(mol/l): 0.000007
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: -6.24
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.85
28510222

C[C@@H](Cc1csc(n1)Nc1ccccn1)[NH3+]
Physiochemical Properties
Formula: C11H15N4S
Mol.Weight: 235.33
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 68.00
TPSA: 93.69

Lipophilicity
ILOGP: 1.70
XLOGP3: 1.88
WLOGP: 1.45

MLOGP:-2.82
Silicos ITLogP: 2.45
Consensus LogP:0.93

Water solubility
ESOL
LogS: -2.73
Solubility(mg/ml): 0.440000
Solubility(mol/l): 0.001870
Class: Soluble

Ali
LogS: -3.47
Solubility(mg/ml): 0.079800
Solubility(mol/l): 0.000339
Class: Soluble

SilicosIT
LogS: -3.98
Solubility(mg/ml): 0.024700
Solubility(mol/l): 0.000105
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: -6.40
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.32
37766813

[NH3+]CC(=O)Nc1cccc(c1)NC(=O)OC
Physiochemical Properties
Formula: C10H14N3O3
Mol.Weight: 224.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 60.51
TPSA: 95.07

Lipophilicity
ILOGP: 1.36
XLOGP3: 0.22
WLOGP: -0.34

MLOGP:-3.51
Silicos ITLogP: -0.28
Consensus LogP:-0.51

Water solubility
ESOL
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.056200
Class: Very soluble

Ali
LogS: -1.78
Solubility(mg/ml): 3.760000
Solubility(mol/l): 0.016800
Class: Very soluble

SilicosIT
LogS: -2.58
Solubility(mg/ml): 0.591000
Solubility(mol/l): 0.002640
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.51
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18
76785065

[NH3+]CCc1csc(n1)Nc1nccc(c1)C
Physiochemical Properties
Formula: C11H15N4S
Mol.Weight: 235.33
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 68.16
TPSA: 93.69

Lipophilicity
ILOGP: 1.94
XLOGP3: 1.81
WLOGP: 1.37

MLOGP:-2.82
Silicos ITLogP: 2.75
Consensus LogP:1.01

Water solubility
ESOL
LogS: -2.68
Solubility(mg/ml): 0.487000
Solubility(mol/l): 0.002070
Class: Soluble

Ali
LogS: -3.40
Solubility(mg/ml): 0.094400
Solubility(mol/l): 0.000401
Class: Soluble

SilicosIT
LogS: -4.34
Solubility(mg/ml): 0.010900
Solubility(mol/l): 0.000046
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: -6.45
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.81
69843305

O=C(Nc1cccc(c1)CNC(=[NH2+])N)NC1CC1
Physiochemical Properties
Formula: C12H18N5O
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 7
H-bond acceptors: 1
H-bond donors: 5
MR: 70.99
TPSA: 104.77

Lipophilicity
ILOGP: 1.02
XLOGP3: 0.11
WLOGP: -1.27

MLOGP:0.90
Silicos ITLogP: 0.06
Consensus LogP:0.16

Water solubility
ESOL
LogS: -1.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.058400
Class: Very soluble

Ali
LogS: -1.87
Solubility(mg/ml): 3.380000
Solubility(mol/l): 0.013600
Class: Very soluble

SilicosIT
LogS: -3.25
Solubility(mg/ml): 0.141000
Solubility(mol/l): 0.000568
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: -7.74
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: 2.09
20267481

[NH3+]CCc1csc(n1)NC(=O)c1ccco1
Physiochemical Properties
Formula: C10H12N3O2S
Mol.Weight: 238.29
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 62.33
TPSA: 111.01

Lipophilicity
ILOGP: 1.31
XLOGP3: 0.88
WLOGP: 0.58

MLOGP:-3.98
Silicos ITLogP: 2.10
Consensus LogP:0.18

Water solubility
ESOL
LogS: -2.00
Solubility(mg/ml): 2.360000
Solubility(mol/l): 0.009900
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.382000
Solubility(mol/l): 0.001600
Class: Soluble

SilicosIT
LogS: -3.48
Solubility(mg/ml): 0.078400
Solubility(mol/l): 0.000329
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.80
97697828

C[NH+]1Cc2c(C1)cc(cc2)NC(=O)c1n[nH]cc1
Physiochemical Properties
Formula: C13H15N4O
Mol.Weight: 243.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 73.20
TPSA: 62.22

Lipophilicity
ILOGP: 1.31
XLOGP3: 0.79
WLOGP: -0.69

MLOGP:-2.77
Silicos ITLogP: 1.71
Consensus LogP:0.07

Water solubility
ESOL
LogS: -2.10
Solubility(mg/ml): 1.930000
Solubility(mol/l): 0.007940
Class: Soluble

Ali
LogS: -1.68
Solubility(mg/ml): 5.110000
Solubility(mol/l): 0.021000
Class: Very soluble

SilicosIT
LogS: -4.03
Solubility(mg/ml): 0.022500
Solubility(mol/l): 0.000093
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.22
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00
76782967

CC(=CC(=O)Nc1scc(n1)C[C@@H]([NH3+])C)C
Physiochemical Properties
Formula: C11H18N3OS
Mol.Weight: 240.35
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.45
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 68.92
TPSA: 97.87

Lipophilicity
ILOGP: 2.08
XLOGP3: 1.70
WLOGP: 1.03

MLOGP:-3.01
Silicos ITLogP: 2.45
Consensus LogP:0.85

Water solubility
ESOL
LogS: -2.30
Solubility(mg/ml): 1.200000
Solubility(mol/l): 0.004980
Class: Soluble

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

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.541000
Solubility(mol/l): 0.002250
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.57
36459905

O[C@H]1[C@@H]([NH3+])c2ccccc2c2c1cccc2
Physiochemical Properties
Formula: C14H14NO
Mol.Weight: 212.27
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 0
H-bond acceptors: 1
H-bond donors: 2
MR: 64.82
TPSA: 47.87

Lipophilicity
ILOGP: 1.67
XLOGP3: 1.36
WLOGP: 1.03

MLOGP:-1.66
Silicos ITLogP: 2.14
Consensus LogP:0.91

Water solubility
ESOL
LogS: -2.57
Solubility(mg/ml): 0.574000
Solubility(mol/l): 0.002700
Class: Soluble

Ali
LogS: -1.97
Solubility(mg/ml): 2.290000
Solubility(mol/l): 0.010800
Class: Very soluble

SilicosIT
LogS: -4.08
Solubility(mg/ml): 0.017800
Solubility(mol/l): 0.000084
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: -6.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.03
37766834

C[NH2+]CC(=O)Nc1cccc(c1)NC(=O)OC
Physiochemical Properties
Formula: C11H16N3O3
Mol.Weight: 238.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 7
H-bond acceptors: 3
H-bond donors: 3
MR: 65.41
TPSA: 84.04

Lipophilicity
ILOGP: 1.39
XLOGP3: 0.73
WLOGP: -0.39

MLOGP:-3.22
Silicos ITLogP: 0.16
Consensus LogP:-0.26

Water solubility
ESOL
LogS: -1.58
Solubility(mg/ml): 6.320000
Solubility(mol/l): 0.026500
Class: Very soluble

Ali
LogS: -2.07
Solubility(mg/ml): 2.010000
Solubility(mol/l): 0.008440
Class: Soluble

SilicosIT
LogS: -3.38
Solubility(mg/ml): 0.100000
Solubility(mol/l): 0.000420
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: -7.24
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.32
62839313

[NH3+]CCOc1cccc(c1)Nc1ccccn1
Physiochemical Properties
Formula: C13H16N3O
Mol.Weight: 230.29
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 69.04
TPSA: 61.79

Lipophilicity
ILOGP: 2.09
XLOGP3: 1.78
WLOGP: 1.45

MLOGP:-2.45
Silicos ITLogP: 1.68
Consensus LogP:0.91

Water solubility
ESOL
LogS: -2.58
Solubility(mg/ml): 0.604000
Solubility(mol/l): 0.002620
Class: Soluble

Ali
LogS: -2.70
Solubility(mg/ml): 0.464000
Solubility(mol/l): 0.002010
Class: Soluble

SilicosIT
LogS: -4.79
Solubility(mg/ml): 0.003720
Solubility(mol/l): 0.000016
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.44
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: 2.32
72376728

C1CC[C@@H]([NH2+]1)c1ccnc(n1)Nc1ncccn1
Physiochemical Properties
Formula: C12H15N6
Mol.Weight: 243.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 72.12
TPSA: 80.20

Lipophilicity
ILOGP: 2.14
XLOGP3: 0.62
WLOGP: -0.30

MLOGP:-3.41
Silicos ITLogP: 1.06
Consensus LogP:0.02

Water solubility
ESOL
LogS: -2.03
Solubility(mg/ml): 2.250000
Solubility(mol/l): 0.009240
Class: Soluble

Ali
LogS: -1.88
Solubility(mg/ml): 3.220000
Solubility(mol/l): 0.013200
Class: Very soluble

SilicosIT
LogS: -4.41
Solubility(mg/ml): 0.009400
Solubility(mol/l): 0.000039
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.82
82895755

[O-]C(=O)[C@H]1CC[NH2+][C@H]1c1ncn(c1)C
Physiochemical Properties
Formula: C9H13N3O2
Mol.Weight: 195.22
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 53.08
TPSA: 74.56

Lipophilicity
ILOGP: 1.13
XLOGP3: -3.16
WLOGP: -2.91

MLOGP:-4.20
Silicos ITLogP: -0.13
Consensus LogP:-1.85

Water solubility
ESOL
LogS: 0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.430000
Class: Highly soluble

Ali
LogS: 2.16
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): 0.134000
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: -9.73
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: 3.00
72376504

C1CC[C@H]([NH2+]1)c1cncc(n1)Nc1ncccn1
Physiochemical Properties
Formula: C12H15N6
Mol.Weight: 243.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 72.12
TPSA: 80.20

Lipophilicity
ILOGP: 1.68
XLOGP3: 0.20
WLOGP: -0.30

MLOGP:-3.82
Silicos ITLogP: 1.06
Consensus LogP:-0.23

Water solubility
ESOL
LogS: -1.77
Solubility(mg/ml): 4.130000
Solubility(mol/l): 0.017000
Class: Very soluble

Ali
LogS: -1.44
Solubility(mg/ml): 8.770000
Solubility(mol/l): 0.036100
Class: Very soluble

SilicosIT
LogS: -4.41
Solubility(mg/ml): 0.009400
Solubility(mol/l): 0.000039
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.64
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.12
76785937

C[NH2+][C@@H](Cc1csc(n1)Nc1[n-]nnn1)C
Physiochemical Properties
Formula: C8H13N7S
Mol.Weight: 239.30
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 61.81
TPSA: 121.33

Lipophilicity
ILOGP: 0.74
XLOGP3: 1.09
WLOGP: -0.85

MLOGP:-3.29
Silicos ITLogP: 1.43
Consensus LogP:-0.17

Water solubility
ESOL
LogS: -2.14
Solubility(mg/ml): 1.720000
Solubility(mol/l): 0.007200
Class: Soluble

Ali
LogS: -3.23
Solubility(mg/ml): 0.141000
Solubility(mol/l): 0.000589
Class: Soluble

SilicosIT
LogS: -3.24
Solubility(mg/ml): 0.137000
Solubility(mol/l): 0.000571
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.99
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.35
37481765

NC(=O)C[C@H](C(=O)Nc1ccccc1Cl)[NH3+]
Physiochemical Properties
Formula: C10H13ClN3O2
Mol.Weight: 242.68
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 62.25
TPSA: 99.83

Lipophilicity
ILOGP: 1.26
XLOGP3: -0.75
WLOGP: -0.43

MLOGP:-3.22
Silicos ITLogP: 0.45
Consensus LogP:-0.54

Water solubility
ESOL
LogS: -0.82
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.151000
Class: Very soluble

Ali
LogS: -0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.135000
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.31
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: 2.25
82895747

[O-]C(=O)[C@H]1CC[NH2+][C@H]1c1[nH]cc(n1)C
Physiochemical Properties
Formula: C9H13N3O2
Mol.Weight: 195.22
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 53.14
TPSA: 85.42

Lipophilicity
ILOGP: 0.94
XLOGP3: -2.72
WLOGP: -2.61

MLOGP:-4.20
Silicos ITLogP: 0.92
Consensus LogP:-1.54

Water solubility
ESOL
LogS: 0.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.400000
Class: Highly soluble

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

SilicosIT
LogS: -1.70
Solubility(mg/ml): 3.900000
Solubility(mol/l): 0.020000
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: -9.42
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
37623180

Cc1ccc(cc1NC(=O)[C@H]([NH3+])CC(=O)N)F
Physiochemical Properties
Formula: C11H15FN3O2
Mol.Weight: 240.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 62.17
TPSA: 99.83

Lipophilicity
ILOGP: 1.43
XLOGP3: -0.46
WLOGP: -0.21

MLOGP:-3.08
Silicos ITLogP: 0.74
Consensus LogP:-0.32

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

Ali
LogS: -1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.067600
Class: Very soluble

SilicosIT
LogS: -2.75
Solubility(mg/ml): 0.422000
Solubility(mol/l): 0.001760
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
72376720

C1CC[C@@H]([NH2+]1)c1ccnc(n1)Nc1ccccn1
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: 2.09
XLOGP3: 1.27
WLOGP: 0.31

MLOGP:-2.73
Silicos ITLogP: 1.60
Consensus LogP:0.51

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: 2.91
76170591

C[NH2+][C@@H](C(=O)[O-])Cc1nccn1c1ccncc1
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 64.63
TPSA: 87.45

Lipophilicity
ILOGP: 1.33
XLOGP3: -2.18
WLOGP: -1.88

MLOGP:-4.13
Silicos ITLogP: 0.42
Consensus LogP:-1.29

Water solubility
ESOL
LogS: -0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.766000
Class: Very soluble

Ali
LogS: 0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.490000
Class: Highly soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.35
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: 2.65
39096123

COC(=O)Nc1nc2c([nH]1)C=C[C@@H]([C@H]2O)O
Physiochemical Properties
Formula: C9H11N3O4
Mol.Weight: 225.20
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 4
MR: 54.45
TPSA: 107.47

Lipophilicity
ILOGP: 0.29
XLOGP3: -1.09
WLOGP: -0.61

MLOGP:-1.14
Silicos ITLogP: -0.78
Consensus LogP:-0.67

Water solubility
ESOL
LogS: -0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.261000
Class: Very soluble

Ali
LogS: -0.68
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.210000
Class: Very soluble

SilicosIT
LogS: -0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.397000
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: -8.45
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: 3.81
61408182

NC(=O)[C@H](CSc1nnc2n1cccc2)[NH3+]
Physiochemical Properties
Formula: C9H12N5OS
Mol.Weight: 238.29
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 61.19
TPSA: 126.22

Lipophilicity
ILOGP: 0.71
XLOGP3: 0.06
WLOGP: -1.08

MLOGP:-4.02
Silicos ITLogP: -0.72
Consensus LogP:-1.01

Water solubility
ESOL
LogS: -1.51
Solubility(mg/ml): 7.410000
Solubility(mol/l): 0.031100
Class: Very soluble

Ali
LogS: -2.26
Solubility(mg/ml): 1.300000
Solubility(mol/l): 0.005440
Class: Soluble

SilicosIT
LogS: -1.51
Solubility(mg/ml): 7.280000
Solubility(mol/l): 0.030500
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: -7.71
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: 3.01
38008168

Cn1cnnc1CNC(=O)[C@H]([NH3+])CC(=O)N
Physiochemical Properties
Formula: C8H15N6O2
Mol.Weight: 227.24
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 55.35
TPSA: 130.54

Lipophilicity
ILOGP: 0.14
XLOGP3: -3.45
WLOGP: -3.23

MLOGP:-6.20
Silicos ITLogP: -1.84
Consensus LogP:-2.92

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

Ali
LogS: 1.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.301000
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: -10.14
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: 2.68
75792942

OC[C@H]1NCCc2c1cc(cc2)c1ccccn1
Physiochemical Properties
Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.27
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 74.98
TPSA: 45.15

Lipophilicity
ILOGP: 2.08
XLOGP3: 1.27
WLOGP: 1.22

MLOGP:1.40
Silicos ITLogP: 2.87
Consensus LogP:1.77

Water solubility
ESOL
LogS: -2.49
Solubility(mg/ml): 0.775000
Solubility(mol/l): 0.003230
Class: Soluble

Ali
LogS: -1.82
Solubility(mg/ml): 3.660000
Solubility(mol/l): 0.015200
Class: Very soluble

SilicosIT
LogS: -5.03
Solubility(mg/ml): 0.002250
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
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: 2.73
37628545

NC(=O)C[C@@H](C(=O)N[C@@H](c1nncn1C)C)[NH3+]
Physiochemical Properties
Formula: C9H17N6O2
Mol.Weight: 241.27
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 60.16
TPSA: 130.54

Lipophilicity
ILOGP: 0.91
XLOGP3: -3.05
WLOGP: -2.85

MLOGP:-5.47
Silicos ITLogP: -1.66
Consensus LogP:-2.42

Water solubility
ESOL
LogS: 0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.810000
Class: Highly soluble

Ali
LogS: 0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.450000
Class: Highly soluble

SilicosIT
LogS: -0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.281000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.94
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: 3.18
37386085

CC([NH2+]CC(=O)Nc1cc(F)ccc1F)C
Physiochemical Properties
Formula: C11H15F2N2O
Mol.Weight: 229.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 59.15
TPSA: 45.71

Lipophilicity
ILOGP: 2.54
XLOGP3: 1.78
WLOGP: 1.52

MLOGP:-1.31
Silicos ITLogP: 2.37
Consensus LogP:1.38

Water solubility
ESOL
LogS: -2.33
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004670
Class: Soluble

Ali
LogS: -2.36
Solubility(mg/ml): 1.000000
Solubility(mol/l): 0.004380
Class: Soluble

SilicosIT
LogS: -4.24
Solubility(mg/ml): 0.013100
Solubility(mol/l): 0.000057
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: -6.43
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.90
28509801

Cc1cccc(c1)Nc1scc(n1)C[C@@H]([NH3+])C
Physiochemical Properties
Formula: C13H18N3S
Mol.Weight: 248.37
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 75.17
TPSA: 80.80

Lipophilicity
ILOGP: 2.60
XLOGP3: 2.98
WLOGP: 2.37

MLOGP:-1.82
Silicos ITLogP: 3.47
Consensus LogP:1.92

Water solubility
ESOL
LogS: -3.47
Solubility(mg/ml): 0.083800
Solubility(mol/l): 0.000337
Class: Soluble

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

SilicosIT
LogS: -4.74
Solubility(mg/ml): 0.004550
Solubility(mol/l): 0.000018
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: -5.70
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.28
28510146

C[C@@H](Cc1csc(n1)Nc1nccs1)[NH3+]
Physiochemical Properties
Formula: C9H13N4S2
Mol.Weight: 241.36
Heavy atoms: 15
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 65.87
TPSA: 121.93

Lipophilicity
ILOGP: 1.97
XLOGP3: 1.98
WLOGP: 1.52

MLOGP:-3.37
Silicos ITLogP: 3.13
Consensus LogP:1.04

Water solubility
ESOL
LogS: -2.81
Solubility(mg/ml): 0.371000
Solubility(mol/l): 0.001540
Class: Soluble

Ali
LogS: -4.17
Solubility(mg/ml): 0.016500
Solubility(mol/l): 0.000068
Class: Moderately soluble

SilicosIT
LogS: -3.25
Solubility(mg/ml): 0.136000
Solubility(mol/l): 0.000565
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.37
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.43
82517052

COc1ccccc1c1[nH]cc(n1)[C@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C14H18N3O
Mol.Weight: 244.31
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 75.47
TPSA: 54.52

Lipophilicity
ILOGP: 2.27
XLOGP3: 1.62
WLOGP: 0.78

MLOGP:-2.41
Silicos ITLogP: 3.02
Consensus LogP:1.06

Water solubility
ESOL
LogS: -2.63
Solubility(mg/ml): 0.573000
Solubility(mol/l): 0.002350
Class: Soluble

Ali
LogS: -2.38
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004200
Class: Soluble

SilicosIT
LogS: -4.82
Solubility(mg/ml): 0.003730
Solubility(mol/l): 0.000015
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.64
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.03
40809613

CCC(=O)Nc1cccc(c1)NC(=O)[C@H]([NH3+])C
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: 68.65
TPSA: 85.84

Lipophilicity
ILOGP: 1.67
XLOGP3: 0.24
WLOGP: 0.22

MLOGP:-2.94
Silicos ITLogP: 0.74
Consensus LogP:-0.01

Water solubility
ESOL
LogS: -1.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.047700
Class: Very soluble

Ali
LogS: -1.60
Solubility(mg/ml): 5.900000
Solubility(mol/l): 0.025000
Class: Very soluble

SilicosIT
LogS: -3.27
Solubility(mg/ml): 0.126000
Solubility(mol/l): 0.000532
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: -7.57
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: 2.33
38008169

Cn1cnnc1CNC(=O)[C@@H]([NH3+])CC(=O)N
Physiochemical Properties
Formula: C8H15N6O2
Mol.Weight: 227.24
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 55.35
TPSA: 130.54

Lipophilicity
ILOGP: 0.33
XLOGP3: -3.45
WLOGP: -3.23

MLOGP:-6.20
Silicos ITLogP: -1.84
Consensus LogP:-2.88

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

Ali
LogS: 1.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.301000
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: -10.14
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: 2.68
76214696

C[C@@H](c1ccc2c(c1)n(cn2)c1ccncc1)[NH3+]
Physiochemical Properties
Formula: C14H15N4
Mol.Weight: 239.30
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.14
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 72.60
TPSA: 58.35

Lipophilicity
ILOGP: 1.85
XLOGP3: 1.29
WLOGP: 1.40

MLOGP:-2.34
Silicos ITLogP: 1.76
Consensus LogP:0.79

Water solubility
ESOL
LogS: -2.62
Solubility(mg/ml): 0.573000
Solubility(mol/l): 0.002390
Class: Soluble

Ali
LogS: -2.12
Solubility(mg/ml): 1.840000
Solubility(mol/l): 0.007670
Class: 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: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
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: 2.51
40768780

C[C@H](C(=O)NCc1ccc(cc1)c1ccn[nH]1)[NH3+]
Physiochemical Properties
Formula: C13H17N4O
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 70.38
TPSA: 85.42

Lipophilicity
ILOGP: 1.23
XLOGP3: 0.48
WLOGP: 0.17

MLOGP:-3.31
Silicos ITLogP: 1.76
Consensus LogP:0.07

Water solubility
ESOL
LogS: -1.79
Solubility(mg/ml): 4.020000
Solubility(mol/l): 0.016400
Class: Very soluble

Ali
LogS: -1.84
Solubility(mg/ml): 3.520000
Solubility(mol/l): 0.014400
Class: Very soluble

SilicosIT
LogS: -4.24
Solubility(mg/ml): 0.014100
Solubility(mol/l): 0.000057
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: -7.46
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: 2.30
37041036

[NH3+]CC(=O)Nc1cccc(c1)NC(=O)N
Physiochemical Properties
Formula: C9H13N4O2
Mol.Weight: 209.23
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.11
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 4
MR: 57.32
TPSA: 111.86

Lipophilicity
ILOGP: 0.35
XLOGP3: 0.24
WLOGP: -1.02

MLOGP:-3.81
Silicos ITLogP: -1.03
Consensus LogP:-1.06

Water solubility
ESOL
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.055700
Class: Very soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.480000
Solubility(mol/l): 0.007090
Class: Soluble

SilicosIT
LogS: -2.09
Solubility(mg/ml): 1.690000
Solubility(mol/l): 0.008090
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: -7.41
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: 1.95
37481744

NC(=O)C[C@H](C(=O)Nc1cccc(c1)F)[NH3+]
Physiochemical Properties
Formula: C10H13FN3O2
Mol.Weight: 226.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 57.20
TPSA: 99.83

Lipophilicity
ILOGP: 1.03
XLOGP3: -0.83
WLOGP: -0.52

MLOGP:-3.36
Silicos ITLogP: 0.23
Consensus LogP:-0.69

Water solubility
ESOL
LogS: -0.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.215000
Class: Very soluble

Ali
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.164000
Class: Very soluble

SilicosIT
LogS: -2.37
Solubility(mg/ml): 0.967000
Solubility(mol/l): 0.004280
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: -8.27
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: 2.18
75614667

OCC[NH2+][C@H]1Cc2ccccc2C[C@H]1O
Physiochemical Properties
Formula: C12H18NO2
Mol.Weight: 208.28
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 59.87
TPSA: 57.07

Lipophilicity
ILOGP: 1.88
XLOGP3: 0.55
WLOGP: -0.93

MLOGP:-2.82
Silicos ITLogP: 1.38
Consensus LogP:0.01

Water solubility
ESOL
LogS: -1.58
Solubility(mg/ml): 5.530000
Solubility(mol/l): 0.026600
Class: Very soluble

Ali
LogS: -1.32
Solubility(mg/ml): 9.960000
Solubility(mol/l): 0.047800
Class: Very soluble

SilicosIT
LogS: -2.76
Solubility(mg/ml): 0.359000
Solubility(mol/l): 0.001730
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.18
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69
8306632

N[S@@](=N)Cc1csc(n1)NC(=[NH2+])N
Physiochemical Properties
Formula: C5H11N6S2
Mol.Weight: 219.31
Heavy atoms: 13
Aromatic heavy atoms:5
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 5
MR: 57.04
TPSA: 173.85

Lipophilicity
ILOGP: 0.00
XLOGP3: 1.17
WLOGP: -1.31

MLOGP:-1.32
Silicos ITLogP: 0.39
Consensus LogP:-0.21

Water solubility
ESOL
LogS: -1.96
Solubility(mg/ml): 2.420000
Solubility(mol/l): 0.011000
Class: Very soluble

Ali
LogS: -4.42
Solubility(mg/ml): 0.008410
Solubility(mol/l): 0.000038
Class: Moderately soluble

SilicosIT
LogS: -1.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.050600
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.81
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 3.81
37766825

COC(=O)Nc1cccc(c1)NC(=O)[C@@H]([NH3+])C
Physiochemical Properties
Formula: C11H16N3O3
Mol.Weight: 238.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 65.31
TPSA: 95.07

Lipophilicity
ILOGP: 1.75
XLOGP3: 0.17
WLOGP: 0.05

MLOGP:-3.22
Silicos ITLogP: -0.08
Consensus LogP:-0.27

Water solubility
ESOL
LogS: -1.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.051300
Class: Very soluble

Ali
LogS: -1.72
Solubility(mg/ml): 4.500000
Solubility(mol/l): 0.018900
Class: Very soluble

SilicosIT
LogS: -2.61
Solubility(mg/ml): 0.585000
Solubility(mol/l): 0.002450
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.63
72376727

C1CC[C@H]([NH2+]1)c1ccnc(n1)Nc1ncccn1
Physiochemical Properties
Formula: C12H15N6
Mol.Weight: 243.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 72.12
TPSA: 80.20

Lipophilicity
ILOGP: 2.15
XLOGP3: 0.62
WLOGP: -0.30

MLOGP:-3.41
Silicos ITLogP: 1.06
Consensus LogP:0.02

Water solubility
ESOL
LogS: -2.03
Solubility(mg/ml): 2.250000
Solubility(mol/l): 0.009240
Class: Soluble

Ali
LogS: -1.88
Solubility(mg/ml): 3.220000
Solubility(mol/l): 0.013200
Class: Very soluble

SilicosIT
LogS: -4.41
Solubility(mg/ml): 0.009400
Solubility(mol/l): 0.000039
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.82
98099636

[O-]C(=O)[C@H]1[C@@H]2[C@H]1[C@@H]([NH2+]C2)c1ncn(c1)C
Physiochemical Properties
Formula: C10H13N3O2
Mol.Weight: 207.23
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 55.77
TPSA: 74.56

Lipophilicity
ILOGP: 1.03
XLOGP3: -3.23
WLOGP: -3.05

MLOGP:-3.90
Silicos ITLogP: -0.30
Consensus LogP:-1.89

Water solubility
ESOL
LogS: 0.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.240000
Class: Highly soluble

Ali
LogS: 2.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.205000
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: -9.86
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.34
72376509

C1CC[C@@H]([NH2+]1)c1cncc(n1)Nc1cnccn1
Physiochemical Properties
Formula: C12H15N6
Mol.Weight: 243.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 72.12
TPSA: 80.20

Lipophilicity
ILOGP: 1.24
XLOGP3: -0.22
WLOGP: -0.30

MLOGP:-4.22
Silicos ITLogP: 1.06
Consensus LogP:-0.49

Water solubility
ESOL
LogS: -1.51
Solubility(mg/ml): 7.600000
Solubility(mol/l): 0.031300
Class: Very soluble

Ali
LogS: -1.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.098400
Class: Very soluble

SilicosIT
LogS: -4.41
Solubility(mg/ml): 0.009400
Solubility(mol/l): 0.000039
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.32
37481840

NC(=O)C[C@H](C(=O)Nc1ccccc1C)[NH3+]
Physiochemical Properties
Formula: C11H16N3O2
Mol.Weight: 222.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 62.21
TPSA: 99.83

Lipophilicity
ILOGP: 0.85
XLOGP3: -1.18
WLOGP: -0.77

MLOGP:-3.49
Silicos ITLogP: 0.29
Consensus LogP:-0.86

Water solubility
ESOL
LogS: -0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.378000
Class: Very soluble

Ali
LogS: -0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.377000
Class: Very soluble

SilicosIT
LogS: -2.48
Solubility(mg/ml): 0.741000
Solubility(mol/l): 0.003330
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.49
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: 2.11
83374971

N#Cc1ccccc1CNC(=O)[C@@H](CC(=O)N)[NH3+]
Physiochemical Properties
Formula: C12H15N4O2
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 65.23
TPSA: 123.62

Lipophilicity
ILOGP: 0.94
XLOGP3: -1.27
WLOGP: -1.49

MLOGP:-4.37
Silicos ITLogP: 0.22
Consensus LogP:-1.19

Water solubility
ESOL
LogS: -0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.377000
Class: Very soluble

Ali
LogS: -0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.148000
Class: Very soluble

SilicosIT
LogS: -2.58
Solubility(mg/ml): 0.652000
Solubility(mol/l): 0.002640
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: -8.71
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: 2.27
40852079

N#Cc1ccsc1NC(=O)[C@@H](CC(=O)N)[NH3+]
Physiochemical Properties
Formula: C9H11N4O2S
Mol.Weight: 239.27
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.22
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 59.83
TPSA: 151.86

Lipophilicity
ILOGP: 0.44
XLOGP3: -0.65
WLOGP: -1.15

MLOGP:-5.33
Silicos ITLogP: 0.49
Consensus LogP:-1.24

Water solubility
ESOL
LogS: -0.82
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.153000
Class: Very soluble

Ali
LogS: -2.07
Solubility(mg/ml): 2.060000
Solubility(mol/l): 0.008590
Class: Soluble

SilicosIT
LogS: -1.45
Solubility(mg/ml): 8.590000
Solubility(mol/l): 0.035900
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: -8.22
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: 3.05
37766826

COC(=O)Nc1cccc(c1)NC(=O)[C@H]([NH3+])C
Physiochemical Properties
Formula: C11H16N3O3
Mol.Weight: 238.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 65.31
TPSA: 95.07

Lipophilicity
ILOGP: 1.82
XLOGP3: 0.17
WLOGP: 0.05

MLOGP:-3.22
Silicos ITLogP: -0.08
Consensus LogP:-0.25

Water solubility
ESOL
LogS: -1.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.051300
Class: Very soluble

Ali
LogS: -1.72
Solubility(mg/ml): 4.500000
Solubility(mol/l): 0.018900
Class: Very soluble

SilicosIT
LogS: -2.61
Solubility(mg/ml): 0.585000
Solubility(mol/l): 0.002450
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.63
72376508

C1CC[C@H]([NH2+]1)c1cncc(n1)Nc1cnccn1
Physiochemical Properties
Formula: C12H15N6
Mol.Weight: 243.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 72.12
TPSA: 80.20

Lipophilicity
ILOGP: 1.34
XLOGP3: -0.22
WLOGP: -0.30

MLOGP:-4.22
Silicos ITLogP: 1.06
Consensus LogP:-0.47

Water solubility
ESOL
LogS: -1.51
Solubility(mg/ml): 7.600000
Solubility(mol/l): 0.031300
Class: Very soluble

Ali
LogS: -1.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.098400
Class: Very soluble

SilicosIT
LogS: -4.41
Solubility(mg/ml): 0.009400
Solubility(mol/l): 0.000039
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.32
82949006

[O-]C(=O)[C@H]1CC[NH2+][C@H]1c1[nH+]c(c([nH]1)C)C
Physiochemical Properties
Formula: C10H16N3O2
Mol.Weight: 210.25
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 59.00
TPSA: 86.67

Lipophilicity
ILOGP: 1.12
XLOGP3: -2.32
WLOGP: -2.89

MLOGP:-3.90
Silicos ITLogP: 1.38
Consensus LogP:-1.32

Water solubility
ESOL
LogS: 0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.600000
Class: Highly soluble

Ali
LogS: 1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.09
Solubility(mg/ml): 1.710000
Solubility(mol/l): 0.008130
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: -9.23
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: 2.99
72376736

C1CC[C@@H]([NH2+]1)c1ccnc(n1)Nc1cnccn1
Physiochemical Properties
Formula: C12H15N6
Mol.Weight: 243.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 72.12
TPSA: 80.20

Lipophilicity
ILOGP: 1.69
XLOGP3: 0.20
WLOGP: -0.30

MLOGP:-3.82
Silicos ITLogP: 1.06
Consensus LogP:-0.23

Water solubility
ESOL
LogS: -1.77
Solubility(mg/ml): 4.130000
Solubility(mol/l): 0.017000
Class: Very soluble

Ali
LogS: -1.44
Solubility(mg/ml): 8.770000
Solubility(mol/l): 0.036100
Class: Very soluble

SilicosIT
LogS: -4.41
Solubility(mg/ml): 0.009400
Solubility(mol/l): 0.000039
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.64
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.08
31964496

CCC(=O)Nc1ccc(c(c1)NC(=O)C[NH3+])C
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: 68.81
TPSA: 85.84

Lipophilicity
ILOGP: 1.22
XLOGP3: -0.07
WLOGP: 0.14

MLOGP:-2.94
Silicos ITLogP: 1.04
Consensus LogP:-0.12

Water solubility
ESOL
LogS: -1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.074800
Class: Very soluble

Ali
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.052300
Class: Very soluble

SilicosIT
LogS: -3.63
Solubility(mg/ml): 0.055300
Solubility(mol/l): 0.000234
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: 1.89
28509791

C[C@@H](Cc1csc(n1)Nc1ccccc1)[NH3+]
Physiochemical Properties
Formula: C12H16N3S
Mol.Weight: 234.34
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 70.20
TPSA: 80.80

Lipophilicity
ILOGP: 2.45
XLOGP3: 2.62
WLOGP: 2.06

MLOGP:-2.10
Silicos ITLogP: 2.98
Consensus LogP:1.60

Water solubility
ESOL
LogS: -3.19
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000648
Class: Soluble

Ali
LogS: -3.97
Solubility(mg/ml): 0.025300
Solubility(mol/l): 0.000108
Class: Soluble

SilicosIT
LogS: -4.35
Solubility(mg/ml): 0.010400
Solubility(mol/l): 0.000045
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: -5.87
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: 3.29
37027674

O=C([C@H]([NH3+])C)Nc1ccccc1n1cncn1
Physiochemical Properties
Formula: C11H14N5O
Mol.Weight: 232.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 64.44
TPSA: 87.45

Lipophilicity
ILOGP: 1.69
XLOGP3: 0.33
WLOGP: -0.35

MLOGP:-3.33
Silicos ITLogP: -0.17
Consensus LogP:-0.37

Water solubility
ESOL
LogS: -1.70
Solubility(mg/ml): 4.610000
Solubility(mol/l): 0.019800
Class: Very soluble

Ali
LogS: -1.73
Solubility(mg/ml): 4.320000
Solubility(mol/l): 0.018600
Class: Very soluble

SilicosIT
LogS: -2.64
Solubility(mg/ml): 0.533000
Solubility(mol/l): 0.002300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.48
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
64029041

O=C(c1cn2c(n1)C=CC[C@H]2C)Nc1[n-]ncn1
Physiochemical Properties
Formula: C11H11N6O
Mol.Weight: 243.24
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 64.20
TPSA: 85.59

Lipophilicity
ILOGP: 0.38
XLOGP3: 0.77
WLOGP: 0.56

MLOGP:0.33
Silicos ITLogP: 0.06
Consensus LogP:0.42

Water solubility
ESOL
LogS: -2.05
Solubility(mg/ml): 2.190000
Solubility(mol/l): 0.008990
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.730000
Solubility(mol/l): 0.007120
Class: Soluble

SilicosIT
LogS: -2.20
Solubility(mg/ml): 1.550000
Solubility(mol/l): 0.006350
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: -7.24
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.52
37476574

O=C(C[C@@H]([NH3+])C)N[C@@H](c1nncn1C)C
Physiochemical Properties
Formula: C9H18N5O
Mol.Weight: 212.27
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 57.25
TPSA: 87.45

Lipophilicity
ILOGP: 1.32
XLOGP3: -1.60
WLOGP: -1.31

MLOGP:-4.20
Silicos ITLogP: -0.44
Consensus LogP:-1.25

Water solubility
ESOL
LogS: -0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.861000
Class: Very soluble

Ali
LogS: 0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.870000
Class: Highly soluble

SilicosIT
LogS: -1.35
Solubility(mg/ml): 9.500000
Solubility(mol/l): 0.044800
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: -8.73
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: 3.11
69052573

O=C(c1ccco1)Nc1ccc2c(c1)CNCC2
Physiochemical Properties
Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 72.26
TPSA: 54.27

Lipophilicity
ILOGP: 2.09
XLOGP3: 1.56
WLOGP: 1.45

MLOGP:1.19
Silicos ITLogP: 2.45
Consensus LogP:1.75

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

Ali
LogS: -2.31
Solubility(mg/ml): 1.190000
Solubility(mol/l): 0.004900
Class: Soluble

SilicosIT
LogS: -5.02
Solubility(mg/ml): 0.002330
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.67
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21
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
76161419

[O-]C(=O)[C@@H](Cc1nnc(n1c1ccccc1)C)[NH3+]
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 64.70
TPSA: 98.48

Lipophilicity
ILOGP: 1.25
XLOGP3: -1.81
WLOGP: -1.52

MLOGP:-2.91
Silicos ITLogP: 0.48
Consensus LogP:-0.90

Water solubility
ESOL
LogS: -0.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.385000
Class: Very soluble

Ali
LogS: 0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.820000
Class: Highly soluble

SilicosIT
LogS: -2.42
Solubility(mg/ml): 0.945000
Solubility(mol/l): 0.003840
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: -9.09
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.95
71560031

[NH3+]CCc1c[nH]c(n1)COc1cc(C)cc(c1)C
Physiochemical Properties
Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 73.24
TPSA: 65.55

Lipophilicity
ILOGP: 1.96
XLOGP3: 1.65
WLOGP: 1.24

MLOGP:-2.68
Silicos ITLogP: 3.34
Consensus LogP:1.10

Water solubility
ESOL
LogS: -2.53
Solubility(mg/ml): 0.729000
Solubility(mol/l): 0.002960
Class: Soluble

Ali
LogS: -2.64
Solubility(mg/ml): 0.564000
Solubility(mol/l): 0.002290
Class: Soluble

SilicosIT
LogS: -5.13
Solubility(mg/ml): 0.001830
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: -6.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52
62839140

[NH3+]CCOc1cccc(c1)NC(=O)C=C(C)C
Physiochemical Properties
Formula: C13H19N2O2
Mol.Weight: 235.30
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 69.97
TPSA: 65.97

Lipophilicity
ILOGP: 2.40
XLOGP3: 1.96
WLOGP: 1.02

MLOGP:-2.24
Silicos ITLogP: 1.72
Consensus LogP:0.97

Water solubility
ESOL
LogS: -2.40
Solubility(mg/ml): 0.939000
Solubility(mol/l): 0.003990
Class: Soluble

Ali
LogS: -2.97
Solubility(mg/ml): 0.252000
Solubility(mol/l): 0.001070
Class: Soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.081600
Solubility(mol/l): 0.000347
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.23
76214698

C[C@H](c1ccc2c(c1)n(cn2)c1ccncc1)[NH3+]
Physiochemical Properties
Formula: C14H15N4
Mol.Weight: 239.30
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.14
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 72.60
TPSA: 58.35

Lipophilicity
ILOGP: 2.11
XLOGP3: 1.29
WLOGP: 1.40

MLOGP:-2.34
Silicos ITLogP: 1.76
Consensus LogP:0.84

Water solubility
ESOL
LogS: -2.62
Solubility(mg/ml): 0.573000
Solubility(mol/l): 0.002390
Class: Soluble

Ali
LogS: -2.12
Solubility(mg/ml): 1.840000
Solubility(mol/l): 0.007670
Class: 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: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
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: 2.51
37041056

NC(=O)Nc1cccc(c1)NC(=O)[C@H]([NH3+])C
Physiochemical Properties
Formula: C10H15N4O2
Mol.Weight: 223.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 4
MR: 62.13
TPSA: 111.86

Lipophilicity
ILOGP: 0.33
XLOGP3: 0.64
WLOGP: -0.64

MLOGP:-3.51
Silicos ITLogP: -0.84
Consensus LogP:-0.80

Water solubility
ESOL
LogS: -1.57
Solubility(mg/ml): 5.940000
Solubility(mol/l): 0.026600
Class: Very soluble

Ali
LogS: -2.56
Solubility(mg/ml): 0.609000
Solubility(mol/l): 0.002730
Class: Soluble

SilicosIT
LogS: -2.12
Solubility(mg/ml): 1.680000
Solubility(mol/l): 0.007520
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: -7.21
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
35222926

COC(=O)c1ccc(c(c1)NC(=O)[C@H]([NH3+])C)C
Physiochemical Properties
Formula: C12H17N2O3
Mol.Weight: 237.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 65.77
TPSA: 83.04

Lipophilicity
ILOGP: 2.30
XLOGP3: 0.81
WLOGP: 0.16

MLOGP:-2.53
Silicos ITLogP: 1.19
Consensus LogP:0.38

Water solubility
ESOL
LogS: -1.75
Solubility(mg/ml): 4.190000
Solubility(mol/l): 0.017700
Class: Very soluble

Ali
LogS: -2.14
Solubility(mg/ml): 1.740000
Solubility(mol/l): 0.007320
Class: Soluble

SilicosIT
LogS: -2.94
Solubility(mg/ml): 0.269000
Solubility(mol/l): 0.001140
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.17
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.41
76785081

[NH3+]CCc1csc(n1)Nc1[n-]nnn1
Physiochemical Properties
Formula: C6H9N7S
Mol.Weight: 211.25
Heavy atoms: 14
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 52.10
TPSA: 132.36

Lipophilicity
ILOGP: -0.05
XLOGP3: 0.14
WLOGP: -1.19

MLOGP:-3.98
Silicos ITLogP: 0.98
Consensus LogP:-0.82

Water solubility
ESOL
LogS: -1.50
Solubility(mg/ml): 6.640000
Solubility(mol/l): 0.031400
Class: Very soluble

Ali
LogS: -2.48
Solubility(mg/ml): 0.706000
Solubility(mol/l): 0.003340
Class: Soluble

SilicosIT
LogS: -2.41
Solubility(mg/ml): 0.814000
Solubility(mol/l): 0.003850
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: -7.49
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.75
38053848

C[NH2+]Cc1ccccc1n1ncc(c1)Cl
Physiochemical Properties
Formula: C11H13ClN3
Mol.Weight: 222.69
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 62.41
TPSA: 34.43

Lipophilicity
ILOGP: 2.48
XLOGP3: 1.89
WLOGP: 1.07

MLOGP:-1.69
Silicos ITLogP: 2.13
Consensus LogP:1.18

Water solubility
ESOL
LogS: -2.76
Solubility(mg/ml): 0.391000
Solubility(mol/l): 0.001750
Class: Soluble

Ali
LogS: -2.24
Solubility(mg/ml): 1.290000
Solubility(mol/l): 0.005810
Class: Soluble

SilicosIT
LogS: -4.39
Solubility(mg/ml): 0.008990
Solubility(mol/l): 0.000040
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.78
82517016

CCc1ccc(cc1)c1[nH]cc(n1)[C@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C15H20N3
Mol.Weight: 242.34
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 78.75
TPSA: 45.29

Lipophilicity
ILOGP: 2.72
XLOGP3: 2.45
WLOGP: 1.33

MLOGP:-1.57
Silicos ITLogP: 3.87
Consensus LogP:1.76

Water solubility
ESOL
LogS: -3.14
Solubility(mg/ml): 0.175000
Solubility(mol/l): 0.000724
Class: Soluble

Ali
LogS: -3.04
Solubility(mg/ml): 0.219000
Solubility(mol/l): 0.000902
Class: Soluble

SilicosIT
LogS: -5.48
Solubility(mg/ml): 0.000801
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: No
Log kp: -6.04
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: 3.09
75773052

COc1cc(O)cc2c1CCN[C@@H]2c1n[nH]cn1
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 3
MR: 68.73
TPSA: 83.06

Lipophilicity
ILOGP: 0.91
XLOGP3: 0.74
WLOGP: 0.05

MLOGP:-0.09
Silicos ITLogP: 1.51
Consensus LogP:0.62

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

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

SilicosIT
LogS: -3.59
Solubility(mg/ml): 0.063300
Solubility(mol/l): 0.000257
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.87
72376691

C1CC[C@@H]([NH2+]1)c1ccc(cn1)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: 2.30
XLOGP3: 1.58
WLOGP: 0.91

MLOGP:-2.45
Silicos ITLogP: 2.14
Consensus LogP:0.90

Water solubility
ESOL
LogS: -2.63
Solubility(mg/ml): 0.570000
Solubility(mol/l): 0.002360
Class: Soluble

Ali
LogS: -2.33
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.004640
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: -6.65
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10
40500085

O=C([C@H]([NH3+])C)Nc1cccnc1n1cncn1
Physiochemical Properties
Formula: C10H13N6O
Mol.Weight: 233.25
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 62.24
TPSA: 100.34

Lipophilicity
ILOGP: 1.15
XLOGP3: -0.41
WLOGP: -0.96

MLOGP:-4.01
Silicos ITLogP: -0.69
Consensus LogP:-0.98

Water solubility
ESOL
LogS: -1.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.057200
Class: Very soluble

Ali
LogS: -1.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.058500
Class: Very soluble

SilicosIT
LogS: -2.27
Solubility(mg/ml): 1.260000
Solubility(mol/l): 0.005410
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: -8.01
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.91
96896497

Cc1[nH]nc(c1)c1scc(n1)C[C@@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C12H17N4S
Mol.Weight: 249.36
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 74.42
TPSA: 86.42

Lipophilicity
ILOGP: 2.27
XLOGP3: 1.76
WLOGP: 0.73

MLOGP:-2.77
Silicos ITLogP: 3.98
Consensus LogP:1.19

Water solubility
ESOL
LogS: -2.73
Solubility(mg/ml): 0.462000
Solubility(mol/l): 0.001850
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.160000
Solubility(mol/l): 0.000642
Class: Soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.010500
Solubility(mol/l): 0.000042
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.42
72376690

C1CC[C@H]([NH2+]1)c1ccc(cn1)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: 2.32
XLOGP3: 1.58
WLOGP: 0.91

MLOGP:-2.45
Silicos ITLogP: 2.14
Consensus LogP:0.90

Water solubility
ESOL
LogS: -2.63
Solubility(mg/ml): 0.570000
Solubility(mol/l): 0.002360
Class: Soluble

Ali
LogS: -2.33
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.004640
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: -6.65
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10
22059866

OC[C@H]1[NH2+][C@@H](O[S@@](=O)O)[C@H]([C@H]([C@H]1O)O)O
Physiochemical Properties
Formula: C6H14NO7S
Mol.Weight: 244.24
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 3
H-bond acceptors: 7
H-bond donors: 6
MR: 52.10
TPSA: 163.27

Lipophilicity
ILOGP: 0.18
XLOGP3: -2.54
WLOGP: -4.03

MLOGP:-6.95
Silicos ITLogP: -4.15
Consensus LogP:-3.50

Water solubility
ESOL
LogS: 0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.780000
Class: Highly soluble

Ali
LogS: -0.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.453000
Class: Very soluble

SilicosIT
LogS: 2.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.59
Druglikeness
Lipinski: 1
Ghose: 1
Veber: 1
Egan: 1
Muegge: 3
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 4.14
37769585

O[C@H]1C[NH2+][C@H](C1)C(=O)Nc1cccc2c1cn[nH]2
Physiochemical Properties
Formula: C12H15N4O2
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 4
MR: 71.55
TPSA: 94.62

Lipophilicity
ILOGP: 0.60
XLOGP3: -0.12
WLOGP: -1.37

MLOGP:-3.82
Silicos ITLogP: 0.65
Consensus LogP:-0.81

Water solubility
ESOL
LogS: -1.47
Solubility(mg/ml): 8.390000
Solubility(mol/l): 0.033900
Class: Very soluble

Ali
LogS: -1.41
Solubility(mg/ml): 9.540000
Solubility(mol/l): 0.038600
Class: Very soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.224000
Solubility(mol/l): 0.000908
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.75
72376510

C1CC[C@H]([NH2+]1)c1cncc(n1)Nc1nncs1
Physiochemical Properties
Formula: C10H13N6S
Mol.Weight: 249.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 70.00
TPSA: 108.44

Lipophilicity
ILOGP: 1.50
XLOGP3: 0.36
WLOGP: -0.24

MLOGP:-3.94
Silicos ITLogP: 1.77
Consensus LogP:-0.11

Water solubility
ESOL
LogS: -1.89
Solubility(mg/ml): 3.190000
Solubility(mol/l): 0.012800
Class: Very soluble

Ali
LogS: -2.20
Solubility(mg/ml): 1.570000
Solubility(mol/l): 0.006280
Class: Soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.051900
Solubility(mol/l): 0.000208
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: -7.57
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.38
83036583

[O-]C(=O)[C@H]1CC[NH2+][C@H]1c1cn2c([nH+]1)NCC2
Physiochemical Properties
Formula: C10H15N4O2
Mol.Weight: 223.25
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 64.10
TPSA: 87.84

Lipophilicity
ILOGP: 1.06
XLOGP3: -3.14
WLOGP: -4.17

MLOGP:-4.04
Silicos ITLogP: -0.39
Consensus LogP:-2.14

Water solubility
ESOL
LogS: 0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.520000
Class: Highly soluble

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

SilicosIT
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.080500
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: -9.89
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.41
82698142

[NH3+]Cc1ccccc1C(=O)Nc1scc(n1)C
Physiochemical Properties
Formula: C12H14N3OS
Mol.Weight: 248.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.23
TPSA: 97.87

Lipophilicity
ILOGP: 1.38
XLOGP3: 1.38
WLOGP: 1.10

MLOGP:-2.62
Silicos ITLogP: 2.82
Consensus LogP:0.81

Water solubility
ESOL
LogS: -2.46
Solubility(mg/ml): 0.853000
Solubility(mol/l): 0.003440
Class: Soluble

Ali
LogS: -3.04
Solubility(mg/ml): 0.227000
Solubility(mol/l): 0.000915
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: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.83
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
37622778

COc1ccccc1NC(=O)[C@@H](CC(=O)N)[NH3+]
Physiochemical Properties
Formula: C11H16N3O3
Mol.Weight: 238.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 63.73
TPSA: 109.06

Lipophilicity
ILOGP: 1.43
XLOGP3: -0.96
WLOGP: -1.07

MLOGP:-4.03
Silicos ITLogP: -0.15
Consensus LogP:-0.96

Water solubility
ESOL
LogS: -0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.264000
Class: Very soluble

Ali
LogS: -0.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.143000
Class: Very soluble

SilicosIT
LogS: -2.22
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.006070
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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30
37769607

NC(=O)C[C@H](C(=O)Nc1cccc2c1cn[nH]2)[NH3+]
Physiochemical Properties
Formula: C11H14N5O2
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 4
MR: 66.89
TPSA: 128.51

Lipophilicity
ILOGP: 0.02
XLOGP3: -1.30
WLOGP: -1.20

MLOGP:-4.57
Silicos ITLogP: -0.09
Consensus LogP:-1.43

Water solubility
ESOL
LogS: -0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.251000
Class: Very soluble

Ali
LogS: -0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.126000
Class: Very soluble

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.621000
Solubility(mol/l): 0.002500
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
72376739

C1CC[C@H]([NH2+]1)c1ccnc(n1)Nc1nccs1
Physiochemical Properties
Formula: C11H14N5S
Mol.Weight: 248.33
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 72.20
TPSA: 95.55

Lipophilicity
ILOGP: 2.23
XLOGP3: 1.37
WLOGP: 0.37

MLOGP:-3.25
Silicos ITLogP: 2.28
Consensus LogP:0.60

Water solubility
ESOL
LogS: -2.52
Solubility(mg/ml): 0.744000
Solubility(mol/l): 0.003000
Class: Soluble

Ali
LogS: -2.98
Solubility(mg/ml): 0.260000
Solubility(mol/l): 0.001050
Class: Soluble

SilicosIT
LogS: -4.05
Solubility(mg/ml): 0.021900
Solubility(mol/l): 0.000088
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: -6.84
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: 3.00
76161216

[O-]C(=O)[C@@H](Cc1nccn1c1ccncc1)[NH3+]
Physiochemical Properties
Formula: C11H12N4O2
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 59.73
TPSA: 98.48

Lipophilicity
ILOGP: 0.75
XLOGP3: -2.69
WLOGP: -1.83

MLOGP:-4.41
Silicos ITLogP: 0.00
Consensus LogP:-1.64

Water solubility
ESOL
LogS: 0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.580000
Class: Highly soluble

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

SilicosIT
LogS: -2.03
Solubility(mg/ml): 2.170000
Solubility(mol/l): 0.009330
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.63
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: 2.58
40801390

C[C@H](C(=O)Nc1cccc(c1)NC(=O)C1CC1)[NH3+]
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 71.34
TPSA: 85.84

Lipophilicity
ILOGP: 1.72
XLOGP3: 0.22
WLOGP: 0.16

MLOGP:-3.06
Silicos ITLogP: 0.90
Consensus LogP:-0.01

Water solubility
ESOL
LogS: -1.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.042800
Class: Very soluble

Ali
LogS: -1.58
Solubility(mg/ml): 6.500000
Solubility(mol/l): 0.026200
Class: Very soluble

SilicosIT
LogS: -3.08
Solubility(mg/ml): 0.207000
Solubility(mol/l): 0.000832
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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
37041068

C[NH2+]CC(=O)Nc1cccc(c1)NC(=O)N
Physiochemical Properties
Formula: C10H15N4O2
Mol.Weight: 223.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 4
MR: 62.22
TPSA: 100.83

Lipophilicity
ILOGP: 0.57
XLOGP3: 0.75
WLOGP: -1.07

MLOGP:-3.51
Silicos ITLogP: -0.60
Consensus LogP:-0.77

Water solubility
ESOL
LogS: -1.58
Solubility(mg/ml): 5.900000
Solubility(mol/l): 0.026400
Class: Very soluble

Ali
LogS: -2.45
Solubility(mg/ml): 0.798000
Solubility(mol/l): 0.003570
Class: Soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.287000
Solubility(mol/l): 0.001290
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.13
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: 2.11
96896122

COc1nc(nc(c1)c1n[nH]c(c1)C)C[C@@H]([NH3+])C
Physiochemical Properties
Formula: C12H18N5O
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.42
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 69.62
TPSA: 91.33

Lipophilicity
ILOGP: 2.22
XLOGP3: 0.69
WLOGP: 0.36

MLOGP:-4.05
Silicos ITLogP: 2.09
Consensus LogP:0.26

Water solubility
ESOL
LogS: -2.00
Solubility(mg/ml): 2.470000
Solubility(mol/l): 0.009940
Class: Soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.620000
Solubility(mol/l): 0.006530
Class: Soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.47
28509798

Cc1cccc(c1)Nc1scc(n1)C[C@H]([NH3+])C
Physiochemical Properties
Formula: C13H18N3S
Mol.Weight: 248.37
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 75.17
TPSA: 80.80

Lipophilicity
ILOGP: 2.67
XLOGP3: 2.98
WLOGP: 2.37

MLOGP:-1.82
Silicos ITLogP: 3.47
Consensus LogP:1.93

Water solubility
ESOL
LogS: -3.47
Solubility(mg/ml): 0.083800
Solubility(mol/l): 0.000337
Class: Soluble

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

SilicosIT
LogS: -4.74
Solubility(mg/ml): 0.004550
Solubility(mol/l): 0.000018
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.28
38053871

CC[NH2+]Cc1ccccc1n1ncc(c1)Cl
Physiochemical Properties
Formula: C12H15ClN3
Mol.Weight: 236.72
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 67.21
TPSA: 34.43

Lipophilicity
ILOGP: 2.78
XLOGP3: 2.25
WLOGP: 1.46

MLOGP:-1.42
Silicos ITLogP: 2.48
Consensus LogP:1.51

Water solubility
ESOL
LogS: -2.97
Solubility(mg/ml): 0.254000
Solubility(mol/l): 0.001070
Class: Soluble

Ali
LogS: -2.61
Solubility(mg/ml): 0.582000
Solubility(mol/l): 0.002460
Class: Soluble

SilicosIT
LogS: -4.80
Solubility(mg/ml): 0.003770
Solubility(mol/l): 0.000016
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.15
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.88
20267483

[NH3+]CCc1csc(n1)NC(=O)c1ccccc1
Physiochemical Properties
Formula: C12H14N3OS
Mol.Weight: 248.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 70.07
TPSA: 97.87

Lipophilicity
ILOGP: 1.80
XLOGP3: 1.48
WLOGP: 0.99

MLOGP:-2.62
Silicos ITLogP: 2.69
Consensus LogP:0.87

Water solubility
ESOL
LogS: -2.46
Solubility(mg/ml): 0.859000
Solubility(mol/l): 0.003460
Class: Soluble

Ali
LogS: -3.14
Solubility(mg/ml): 0.179000
Solubility(mol/l): 0.000721
Class: Soluble

SilicosIT
LogS: -4.27
Solubility(mg/ml): 0.013400
Solubility(mol/l): 0.000054
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: -6.76
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: 2.53
31945943

OCC[NH+](CC(=O)Nc1cccc(c1)C#N)C
Physiochemical Properties
Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 65.21
TPSA: 77.56

Lipophilicity
ILOGP: 1.71
XLOGP3: 0.20
WLOGP: -1.19

MLOGP:-3.61
Silicos ITLogP: 0.68
Consensus LogP:-0.44

Water solubility
ESOL
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.052000
Class: Very soluble

Ali
LogS: -1.39
Solubility(mg/ml): 9.600000
Solubility(mol/l): 0.041000
Class: Very soluble

SilicosIT
LogS: -2.85
Solubility(mg/ml): 0.328000
Solubility(mol/l): 0.001400
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: -7.59
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: 1.88
75856215

NC(=[NH2+])[C@](c1nccn1c1ccncc1)(O)C
Physiochemical Properties
Formula: C11H14N5O
Mol.Weight: 232.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 63.95
TPSA: 102.55

Lipophilicity
ILOGP: 1.01
XLOGP3: -0.82
WLOGP: -1.52

MLOGP:-0.72
Silicos ITLogP: -0.03
Consensus LogP:-0.42

Water solubility
ESOL
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.090300
Class: Very soluble

Ali
LogS: -0.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.140000
Class: Very soluble

SilicosIT
LogS: -2.16
Solubility(mg/ml): 1.620000
Solubility(mol/l): 0.006970
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: -8.30
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: 2.82
83128461

[O-]C(=O)C[C@@H]([NH3+])c1nn(c2c1cc(F)cc2)C
Physiochemical Properties
Formula: C11H12FN3O2
Mol.Weight: 237.23
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 59.33
TPSA: 85.59

Lipophilicity
ILOGP: 1.21
XLOGP3: -2.18
WLOGP: -0.77

MLOGP:-2.74
Silicos ITLogP: 0.88
Consensus LogP:-0.72

Water solubility
ESOL
LogS: -0.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.739000
Class: Very soluble

Ali
LogS: 0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.200000
Class: Highly soluble

SilicosIT
LogS: -2.23
Solubility(mg/ml): 1.410000
Solubility(mol/l): 0.005930
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: -9.29
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: 2.60
35465072

C[NH2+][C@H]([C@H]1Cc2c(O1)cccc2)c1ccccc1
Physiochemical Properties
Formula: C16H18NO
Mol.Weight: 240.32
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 73.95
TPSA: 25.84

Lipophilicity
ILOGP: 2.83
XLOGP3: 3.09
WLOGP: 1.60

MLOGP:-0.89
Silicos ITLogP: 3.39
Consensus LogP:2.00

Water solubility
ESOL
LogS: -3.57
Solubility(mg/ml): 0.064400
Solubility(mol/l): 0.000268
Class: Soluble

Ali
LogS: -3.30
Solubility(mg/ml): 0.120000
Solubility(mol/l): 0.000501
Class: Soluble

SilicosIT
LogS: -5.47
Solubility(mg/ml): 0.000816
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.57
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: 2.94
72376740

C1CC[C@@H]([NH2+]1)c1ccnc(n1)Nc1nccs1
Physiochemical Properties
Formula: C11H14N5S
Mol.Weight: 248.33
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 72.20
TPSA: 95.55

Lipophilicity
ILOGP: 2.17
XLOGP3: 1.37
WLOGP: 0.37

MLOGP:-3.25
Silicos ITLogP: 2.28
Consensus LogP:0.59

Water solubility
ESOL
LogS: -2.52
Solubility(mg/ml): 0.744000
Solubility(mol/l): 0.003000
Class: Soluble

Ali
LogS: -2.98
Solubility(mg/ml): 0.260000
Solubility(mol/l): 0.001050
Class: Soluble

SilicosIT
LogS: -4.05
Solubility(mg/ml): 0.021900
Solubility(mol/l): 0.000088
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: -6.84
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: 3.00
83290715

CCc1[nH+]c(cn1C)[C@H](CC(=O)[O-])C[NH3+]
Physiochemical Properties
Formula: C10H18N3O2
Mol.Weight: 212.27
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 57.34
TPSA: 86.84

Lipophilicity
ILOGP: 1.55
XLOGP3: -2.79
WLOGP: -2.13

MLOGP:-3.90
Silicos ITLogP: 0.54
Consensus LogP:-1.35

Water solubility
ESOL
LogS: 0.68
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.840000
Class: Highly soluble

Ali
LogS: 1.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.47
Solubility(mg/ml): 7.210000
Solubility(mol/l): 0.034000
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: -9.58
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.02
83369070

Oc1ccc2c(c1[C@H](c1nnco1)[NH3+])cccc2
Physiochemical Properties
Formula: C13H12N3O2
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 67.25
TPSA: 86.79

Lipophilicity
ILOGP: 1.42
XLOGP3: 1.79
WLOGP: 0.94

MLOGP:-2.75
Silicos ITLogP: 1.69
Consensus LogP:0.62

Water solubility
ESOL
LogS: -2.95
Solubility(mg/ml): 0.269000
Solubility(mol/l): 0.001110
Class: Soluble

Ali
LogS: -3.23
Solubility(mg/ml): 0.142000
Solubility(mol/l): 0.000587
Class: Soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.016000
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: Yes
CYP3A4: No
Log kp: -6.51
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.70
41301475

CCc1ccc(cc1)OCc1csc(n1)C[NH3+]
Physiochemical Properties
Formula: C13H17N2OS
Mol.Weight: 249.35
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 71.80
TPSA: 78.00

Lipophilicity
ILOGP: 2.56
XLOGP3: 2.14
WLOGP: 1.72

MLOGP:-2.50
Silicos ITLogP: 3.96
Consensus LogP:1.58

Water solubility
ESOL
LogS: -2.88
Solubility(mg/ml): 0.326000
Solubility(mol/l): 0.001310
Class: Soluble

Ali
LogS: -3.41
Solubility(mg/ml): 0.097000
Solubility(mol/l): 0.000389
Class: Soluble

SilicosIT
LogS: -4.80
Solubility(mg/ml): 0.003950
Solubility(mol/l): 0.000016
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: -6.30
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.83
39096125

COC(=O)Nc1nc2c([nH]1)C=C[C@H]([C@H]2O)O
Physiochemical Properties
Formula: C9H11N3O4
Mol.Weight: 225.20
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 4
MR: 54.45
TPSA: 107.47

Lipophilicity
ILOGP: 0.15
XLOGP3: -1.09
WLOGP: -0.61

MLOGP:-1.14
Silicos ITLogP: -0.78
Consensus LogP:-0.70

Water solubility
ESOL
LogS: -0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.261000
Class: Very soluble

Ali
LogS: -0.68
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.210000
Class: Very soluble

SilicosIT
LogS: -0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.397000
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: -8.45
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: 3.81
95073531

N#Cc1ccnc(c1)[S@](=O)C[C@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C11H14N3OS
Mol.Weight: 236.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 66.15
TPSA: 89.57

Lipophilicity
ILOGP: 1.42
XLOGP3: 0.09
WLOGP: 0.27

MLOGP:-3.86
Silicos ITLogP: 0.99
Consensus LogP:-0.22

Water solubility
ESOL
LogS: -1.44
Solubility(mg/ml): 8.550000
Solubility(mol/l): 0.036200
Class: Very soluble

Ali
LogS: -1.53
Solubility(mg/ml): 7.050000
Solubility(mol/l): 0.029800
Class: Very soluble

SilicosIT
LogS: -3.47
Solubility(mg/ml): 0.079900
Solubility(mol/l): 0.000338
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: -7.68
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: 3.44
76093671

[NH3+]CC[C@@H]1CCCc2c1nc([nH]2)C(F)(F)F
Physiochemical Properties
Formula: C10H15F3N3
Mol.Weight: 234.24
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.70
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 54.60
TPSA: 56.32

Lipophilicity
ILOGP: 1.61
XLOGP3: 1.27
WLOGP: 2.63

MLOGP:-2.24
Silicos ITLogP: 2.85
Consensus LogP:1.23

Water solubility
ESOL
LogS: -2.13
Solubility(mg/ml): 1.750000
Solubility(mol/l): 0.007490
Class: Soluble

Ali
LogS: -2.05
Solubility(mg/ml): 2.080000
Solubility(mol/l): 0.008880
Class: Soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.081600
Solubility(mol/l): 0.000348
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: -6.83
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: 2.97
76785944

C[NH2+][C@@H](Cc1csc(n1)Nc1ncn[nH]1)C
Physiochemical Properties
Formula: C9H15N6S
Mol.Weight: 239.32
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.44
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 65.04
TPSA: 111.34

Lipophilicity
ILOGP: 0.88
XLOGP3: 1.53
WLOGP: 0.13

MLOGP:-3.39
Silicos ITLogP: 1.91
Consensus LogP:0.21

Water solubility
ESOL
LogS: -2.42
Solubility(mg/ml): 0.909000
Solubility(mol/l): 0.003800
Class: Soluble

Ali
LogS: -3.48
Solubility(mg/ml): 0.079800
Solubility(mol/l): 0.000333
Class: Soluble

SilicosIT
LogS: -3.62
Solubility(mg/ml): 0.058100
Solubility(mol/l): 0.000243
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: 3.38
31959462

[NH3+]CC(=O)Nc1scc(n1)CC(=O)OC
Physiochemical Properties
Formula: C8H12N3O3S
Mol.Weight: 230.26
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 56.26
TPSA: 124.17

Lipophilicity
ILOGP: 0.94
XLOGP3: -0.62
WLOGP: -1.15

MLOGP:-4.75
Silicos ITLogP: 1.00
Consensus LogP:-0.91

Water solubility
ESOL
LogS: -0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.187000
Class: Very soluble

Ali
LogS: -1.52
Solubility(mg/ml): 7.030000
Solubility(mol/l): 0.030500
Class: Very soluble

SilicosIT
LogS: -1.83
Solubility(mg/ml): 3.410000
Solubility(mol/l): 0.014800
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: -8.14
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
83592553

C[C@H](Cc1csc(n1)COc1ccccc1)[NH3+]
Physiochemical Properties
Formula: C13H17N2OS
Mol.Weight: 249.35
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 71.64
TPSA: 78.00

Lipophilicity
ILOGP: 2.82
XLOGP3: 2.24
WLOGP: 1.74

MLOGP:-2.50
Silicos ITLogP: 3.66
Consensus LogP:1.59

Water solubility
ESOL
LogS: -2.95
Solubility(mg/ml): 0.282000
Solubility(mol/l): 0.001130
Class: Soluble

Ali
LogS: -3.51
Solubility(mg/ml): 0.076400
Solubility(mol/l): 0.000306
Class: Soluble

SilicosIT
LogS: -4.44
Solubility(mg/ml): 0.008990
Solubility(mol/l): 0.000036
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: -6.23
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: 3.29
31945952

OCC[NH+](CC(=O)Nc1ccccc1C#N)C
Physiochemical Properties
Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 65.21
TPSA: 77.56

Lipophilicity
ILOGP: 2.23
XLOGP3: -0.05
WLOGP: -1.19

MLOGP:-3.61
Silicos ITLogP: 0.68
Consensus LogP:-0.39

Water solubility
ESOL
LogS: -1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.074800
Class: Very soluble

Ali
LogS: -1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.074500
Class: Very soluble

SilicosIT
LogS: -2.85
Solubility(mg/ml): 0.328000
Solubility(mol/l): 0.001400
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: -7.76
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: 2.04
76785939

C[NH2+][C@H](Cc1csc(n1)Nc1cccnc1)C
Physiochemical Properties
Formula: C12H17N4S
Mol.Weight: 249.36
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 72.90
TPSA: 82.66

Lipophilicity
ILOGP: 2.41
XLOGP3: 2.06
WLOGP: 1.41

MLOGP:-2.95
Silicos ITLogP: 2.87
Consensus LogP:1.16

Water solubility
ESOL
LogS: -2.83
Solubility(mg/ml): 0.367000
Solubility(mol/l): 0.001470
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.093800
Solubility(mol/l): 0.000376
Class: Soluble

SilicosIT
LogS: -4.78
Solubility(mg/ml): 0.004180
Solubility(mol/l): 0.000017
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: -6.36
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: 3.50
82517158

C1CC[C@@H]([NH2+]1)c1c[nH]c(n1)c1cccs1
Physiochemical Properties
Formula: C11H14N3S
Mol.Weight: 220.31
Heavy atoms: 15
Aromatic heavy atoms:10
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 66.85
TPSA: 73.53

Lipophilicity
ILOGP: 1.90
XLOGP3: 1.37
WLOGP: 0.83

MLOGP:-2.60
Silicos ITLogP: 3.73
Consensus LogP:1.05

Water solubility
ESOL
LogS: -2.43
Solubility(mg/ml): 0.818000
Solubility(mol/l): 0.003710
Class: Soluble

Ali
LogS: -2.52
Solubility(mg/ml): 0.670000
Solubility(mol/l): 0.003040
Class: Soluble

SilicosIT
LogS: -3.96
Solubility(mg/ml): 0.024200
Solubility(mol/l): 0.000110
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.67
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.14
28509789

C[C@H](Cc1csc(n1)Nc1ccccc1)[NH3+]
Physiochemical Properties
Formula: C12H16N3S
Mol.Weight: 234.34
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 70.20
TPSA: 80.80

Lipophilicity
ILOGP: 2.54
XLOGP3: 2.62
WLOGP: 2.06

MLOGP:-2.10
Silicos ITLogP: 2.98
Consensus LogP:1.62

Water solubility
ESOL
LogS: -3.19
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000648
Class: Soluble

Ali
LogS: -3.97
Solubility(mg/ml): 0.025300
Solubility(mol/l): 0.000108
Class: Soluble

SilicosIT
LogS: -4.35
Solubility(mg/ml): 0.010400
Solubility(mol/l): 0.000045
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: -5.87
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: 3.29
47967172

CNC(=O)NCc1nncn1c1ccccc1
Physiochemical Properties
Formula: C11H13N5O
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 62.13
TPSA: 71.84

Lipophilicity
ILOGP: 1.36
XLOGP3: 0.06
WLOGP: 0.54

MLOGP:0.90
Silicos ITLogP: 0.06
Consensus LogP:0.59

Water solubility
ESOL
LogS: -1.46
Solubility(mg/ml): 8.010000
Solubility(mol/l): 0.034600
Class: Very soluble

Ali
LogS: -1.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.075500
Class: Very soluble

SilicosIT
LogS: -3.41
Solubility(mg/ml): 0.090800
Solubility(mol/l): 0.000393
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
3182402

O=C(c1ccncc1)Nc1n[nH]cn1
Physiochemical Properties
Formula: C8H7N5O
Mol.Weight: 189.17
Heavy atoms: 14
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 48.39
TPSA: 83.56

Lipophilicity
ILOGP: 0.50
XLOGP3: 0.08
WLOGP: 0.26

MLOGP:-0.56
Silicos ITLogP: 0.60
Consensus LogP:0.18

Water solubility
ESOL
LogS: -1.45
Solubility(mg/ml): 6.760000
Solubility(mol/l): 0.035800
Class: Very soluble

Ali
LogS: -1.39
Solubility(mg/ml): 7.720000
Solubility(mol/l): 0.040800
Class: Very soluble

SilicosIT
LogS: -3.01
Solubility(mg/ml): 0.185000
Solubility(mol/l): 0.000977
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: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.72
71560025

[NH3+]CCc1c[nH]c(n1)COc1cc(C)ccc1C
Physiochemical Properties
Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 73.24
TPSA: 65.55

Lipophilicity
ILOGP: 2.15
XLOGP3: 1.65
WLOGP: 1.24

MLOGP:-2.68
Silicos ITLogP: 3.34
Consensus LogP:1.14

Water solubility
ESOL
LogS: -2.53
Solubility(mg/ml): 0.729000
Solubility(mol/l): 0.002960
Class: Soluble

Ali
LogS: -2.64
Solubility(mg/ml): 0.564000
Solubility(mol/l): 0.002290
Class: Soluble

SilicosIT
LogS: -5.13
Solubility(mg/ml): 0.001830
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: -6.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.54
76166350

COC(=O)c1ccc(c(c1)C[C@H](C[NH3+])O)C
Physiochemical Properties
Formula: C12H18NO3
Mol.Weight: 224.28
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 62.39
TPSA: 74.17

Lipophilicity
ILOGP: 2.09
XLOGP3: 0.84
WLOGP: -0.07

MLOGP:-2.29
Silicos ITLogP: 1.79
Consensus LogP:0.47

Water solubility
ESOL
LogS: -1.71
Solubility(mg/ml): 4.400000
Solubility(mol/l): 0.019600
Class: Very soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.350000
Solubility(mol/l): 0.010500
Class: Very soluble

SilicosIT
LogS: -2.79
Solubility(mg/ml): 0.361000
Solubility(mol/l): 0.001610
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.07
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: 2.42
20224639

[NH3+]CCOc1cccc(c1)NC(=O)c1ccco1
Physiochemical Properties
Formula: C13H15N2O3
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 68.19
TPSA: 79.11

Lipophilicity
ILOGP: 1.97
XLOGP3: 1.19
WLOGP: 0.96

MLOGP:-3.32
Silicos ITLogP: 1.51
Consensus LogP:0.46

Water solubility
ESOL
LogS: -2.18
Solubility(mg/ml): 1.640000
Solubility(mol/l): 0.006620
Class: Soluble

Ali
LogS: -2.45
Solubility(mg/ml): 0.883000
Solubility(mol/l): 0.003570
Class: Soluble

SilicosIT
LogS: -4.33
Solubility(mg/ml): 0.011700
Solubility(mol/l): 0.000047
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: -6.96
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30
1596663

OCC[NH2+][C@@H]1[C@H](O)Cc2c1cccc2
Physiochemical Properties
Formula: C11H16NO2
Mol.Weight: 194.25
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 55.06
TPSA: 57.07

Lipophilicity
ILOGP: 1.77
XLOGP3: 0.06
WLOGP: -1.12

MLOGP:-3.10
Silicos ITLogP: 1.12
Consensus LogP:-0.25

Water solubility
ESOL
LogS: -1.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.062900
Class: Very soluble

Ali
LogS: -0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.154000
Class: Very soluble

SilicosIT
LogS: -2.48
Solubility(mg/ml): 0.642000
Solubility(mol/l): 0.003300
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: -7.44
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: 2.39
82656644

[NH3+]CCOc1ccc(cc1)Nc1ncccn1
Physiochemical Properties
Formula: C12H15N4O
Mol.Weight: 231.27
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 66.84
TPSA: 74.68

Lipophilicity
ILOGP: 2.09
XLOGP3: 1.11
WLOGP: 0.84

MLOGP:-3.14
Silicos ITLogP: 1.14
Consensus LogP:0.41

Water solubility
ESOL
LogS: -2.17
Solubility(mg/ml): 1.580000
Solubility(mol/l): 0.006830
Class: Soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.240000
Solubility(mol/l): 0.005350
Class: Soluble

SilicosIT
LogS: -4.42
Solubility(mg/ml): 0.008790
Solubility(mol/l): 0.000038
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: -6.92
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: 1.89
62839288

[NH3+]CCOc1cccc(c1)Nc1ncnc(c1)C
Physiochemical Properties
Formula: C13H17N4O
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 71.81
TPSA: 74.68

Lipophilicity
ILOGP: 2.10
XLOGP3: 1.51
WLOGP: 1.15

MLOGP:-3.28
Silicos ITLogP: 1.63
Consensus LogP:0.62

Water solubility
ESOL
LogS: -2.48
Solubility(mg/ml): 0.821000
Solubility(mol/l): 0.003350
Class: Soluble

Ali
LogS: -2.69
Solubility(mg/ml): 0.505000
Solubility(mol/l): 0.002060
Class: Soluble

SilicosIT
LogS: -4.81
Solubility(mg/ml): 0.003830
Solubility(mol/l): 0.000016
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: -6.72
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: 2.38
82546857

N#Cc1ccccc1NC(=O)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C11H11N3O3
Mol.Weight: 233.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 58.88
TPSA: 120.66

Lipophilicity
ILOGP: 1.26
XLOGP3: -3.09
WLOGP: -1.94

MLOGP:-3.97
Silicos ITLogP: 0.07
Consensus LogP:-1.54

Water solubility
ESOL
LogS: 0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.360000
Class: Highly soluble

Ali
LogS: 1.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.96
Solubility(mg/ml): 2.560000
Solubility(mol/l): 0.011000
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: -9.92
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: 2.30
83044296

[O-]C(=O)C[C@@H]([NH3+])c1noc2c1cc(F)cc2
Physiochemical Properties
Formula: C10H9FN2O3
Mol.Weight: 224.19
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 52.34
TPSA: 93.80

Lipophilicity
ILOGP: 1.02
XLOGP3: -2.05
WLOGP: -0.51

MLOGP:-3.02
Silicos ITLogP: 1.30
Consensus LogP:-0.65

Water solubility
ESOL
LogS: -0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.697000
Class: Very soluble

Ali
LogS: 0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.040000
Class: Highly soluble

SilicosIT
LogS: -2.67
Solubility(mg/ml): 0.480000
Solubility(mol/l): 0.002140
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: -9.12
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: 2.97
54073679

C[NH2+][C@@H](C(=O)Nc1ccccc1n1cnnn1)C
Physiochemical Properties
Formula: C11H15N6O
Mol.Weight: 247.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 67.14
TPSA: 89.31

Lipophilicity
ILOGP: 2.06
XLOGP3: 0.40
WLOGP: -1.01

MLOGP:-2.91
Silicos ITLogP: -0.28
Consensus LogP:-0.35

Water solubility
ESOL
LogS: -1.75
Solubility(mg/ml): 4.420000
Solubility(mol/l): 0.017900
Class: Very soluble

Ali
LogS: -1.84
Solubility(mg/ml): 3.560000
Solubility(mol/l): 0.014400
Class: Very soluble

SilicosIT
LogS: -3.06
Solubility(mg/ml): 0.214000
Solubility(mol/l): 0.000865
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.83
72376505

C1CC[C@@H]([NH2+]1)c1cncc(n1)Nc1ncccn1
Physiochemical Properties
Formula: C12H15N6
Mol.Weight: 243.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 72.12
TPSA: 80.20

Lipophilicity
ILOGP: 1.58
XLOGP3: 0.20
WLOGP: -0.30

MLOGP:-3.82
Silicos ITLogP: 1.06
Consensus LogP:-0.25

Water solubility
ESOL
LogS: -1.77
Solubility(mg/ml): 4.130000
Solubility(mol/l): 0.017000
Class: Very soluble

Ali
LogS: -1.44
Solubility(mg/ml): 8.770000
Solubility(mol/l): 0.036100
Class: Very soluble

SilicosIT
LogS: -4.41
Solubility(mg/ml): 0.009400
Solubility(mol/l): 0.000039
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.64
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.12
37004914

O=C([C@@H]([NH3+])C)N[C@@H](c1nnc2n1CCC2)C
Physiochemical Properties
Formula: C10H18N5O
Mol.Weight: 224.28
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.70
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 60.10
TPSA: 87.45

Lipophilicity
ILOGP: 1.33
XLOGP3: -1.17
WLOGP: -1.29

MLOGP:-3.90
Silicos ITLogP: -0.10
Consensus LogP:-1.03

Water solubility
ESOL
LogS: -0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.346000
Class: Very soluble

Ali
LogS: -0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.671000
Class: Very soluble

SilicosIT
LogS: -1.39
Solubility(mg/ml): 9.180000
Solubility(mol/l): 0.040900
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: -8.50
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: 3.47
82873509

[O-]C(=O)[C@H]1CC[NH2+][C@H]1c1ncc[nH]1
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: 48.18
TPSA: 85.42

Lipophilicity
ILOGP: 0.76
XLOGP3: -3.12
WLOGP: -2.92

MLOGP:-4.52
Silicos ITLogP: 0.48
Consensus LogP:-1.87

Water solubility
ESOL
LogS: 0.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.070000
Class: Highly soluble

Ali
LogS: 1.89
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.31
Solubility(mg/ml): 8.920000
Solubility(mol/l): 0.049200
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: -9.62
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: 2.61
40680847

CC(Nc1ncnc(c1N)Nc1noc(c1)C)C
Physiochemical Properties
Formula: C11H16N6O
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 3
MR: 69.93
TPSA: 101.89

Lipophilicity
ILOGP: 2.14
XLOGP3: 1.69
WLOGP: 1.74

MLOGP:0.17
Silicos ITLogP: 0.51
Consensus LogP:1.25

Water solubility
ESOL
LogS: -2.63
Solubility(mg/ml): 0.579000
Solubility(mol/l): 0.002330
Class: Soluble

Ali
LogS: -3.44
Solubility(mg/ml): 0.089200
Solubility(mol/l): 0.000359
Class: Soluble

SilicosIT
LogS: -3.97
Solubility(mg/ml): 0.026500
Solubility(mol/l): 0.000107
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: -6.61
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: 3.18
95069222

Cc1ccnc(c1)[S@](=O)C[C@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C11H17N2OS
Mol.Weight: 225.33
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.55
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 66.40
TPSA: 65.78

Lipophilicity
ILOGP: 2.02
XLOGP3: 0.73
WLOGP: 0.71

MLOGP:-2.92
Silicos ITLogP: 1.49
Consensus LogP:0.40

Water solubility
ESOL
LogS: -1.79
Solubility(mg/ml): 3.610000
Solubility(mol/l): 0.016000
Class: Very soluble

Ali
LogS: -1.69
Solubility(mg/ml): 4.600000
Solubility(mol/l): 0.020400
Class: Very soluble

SilicosIT
LogS: -3.77
Solubility(mg/ml): 0.038100
Solubility(mol/l): 0.000169
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: -7.16
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.36
72376735

C1CC[C@H]([NH2+]1)c1ccnc(n1)Nc1cnccn1
Physiochemical Properties
Formula: C12H15N6
Mol.Weight: 243.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 72.12
TPSA: 80.20

Lipophilicity
ILOGP: 1.62
XLOGP3: 0.20
WLOGP: -0.30

MLOGP:-3.82
Silicos ITLogP: 1.06
Consensus LogP:-0.25

Water solubility
ESOL
LogS: -1.77
Solubility(mg/ml): 4.130000
Solubility(mol/l): 0.017000
Class: Very soluble

Ali
LogS: -1.44
Solubility(mg/ml): 8.770000
Solubility(mol/l): 0.036100
Class: Very soluble

SilicosIT
LogS: -4.41
Solubility(mg/ml): 0.009400
Solubility(mol/l): 0.000039
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.64
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.08
6238364

OCC[NH2+]CCn1cnc2c1nc(N)[nH]c2=O
Physiochemical Properties
Formula: C9H15N6O2
Mol.Weight: 239.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.44
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 4
MR: 63.46
TPSA: 126.43

Lipophilicity
ILOGP: 0.47
XLOGP3: -1.94
WLOGP: -2.73

MLOGP:-5.20
Silicos ITLogP: -0.57
Consensus LogP:-1.99

Water solubility
ESOL
LogS: -0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.687000
Class: Very soluble

Ali
LogS: -0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.641000
Class: Very soluble

SilicosIT
LogS: -1.99
Solubility(mg/ml): 2.440000
Solubility(mol/l): 0.010200
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: -9.14
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
65430013

Cc1csc(n1)NC(=O)c1[n-]nc(n1)C1CC1
Physiochemical Properties
Formula: C10H10N5OS
Mol.Weight: 248.28
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 62.67
TPSA: 108.90

Lipophilicity
ILOGP: 1.67
XLOGP3: 1.50
WLOGP: 1.07

MLOGP:0.51
Silicos ITLogP: 2.66
Consensus LogP:1.48

Water solubility
ESOL
LogS: -2.50
Solubility(mg/ml): 0.793000
Solubility(mol/l): 0.003190
Class: Soluble

Ali
LogS: -3.39
Solubility(mg/ml): 0.100000
Solubility(mol/l): 0.000403
Class: Soluble

SilicosIT
LogS: -3.27
Solubility(mg/ml): 0.133000
Solubility(mol/l): 0.000537
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: -6.75
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: 2.79
62738672

CC(C[NH2+]Cc1ccccc1n1ncc(c1)C)C
Physiochemical Properties
Formula: C15H22N3
Mol.Weight: 244.36
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.40
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 76.78
TPSA: 34.43

Lipophilicity
ILOGP: 3.32
XLOGP3: 2.96
WLOGP: 1.75

MLOGP:-1.17
Silicos ITLogP: 2.90
Consensus LogP:1.95

Water solubility
ESOL
LogS: -3.34
Solubility(mg/ml): 0.111000
Solubility(mol/l): 0.000455
Class: Soluble

Ali
LogS: -3.35
Solubility(mg/ml): 0.110000
Solubility(mol/l): 0.000451
Class: Soluble

SilicosIT
LogS: -5.00
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: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.69
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: 2.27
45945174

C[C@H](C[NH2+]Cc1cn(c2c1cccc2)C(C)C)O
Physiochemical Properties
Formula: C15H23N2O
Mol.Weight: 247.36
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.47
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 77.42
TPSA: 41.77

Lipophilicity
ILOGP: 2.86
XLOGP3: 1.82
WLOGP: 1.51

MLOGP:-1.94
Silicos ITLogP: 2.46
Consensus LogP:1.34

Water solubility
ESOL
LogS: -2.56
Solubility(mg/ml): 0.681000
Solubility(mol/l): 0.002750
Class: Soluble

Ali
LogS: -2.32
Solubility(mg/ml): 1.190000
Solubility(mol/l): 0.004820
Class: Soluble

SilicosIT
LogS: -4.01
Solubility(mg/ml): 0.024200
Solubility(mol/l): 0.000098
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.52
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.45
83374972

N#Cc1ccccc1CNC(=O)[C@H](CC(=O)N)[NH3+]
Physiochemical Properties
Formula: C12H15N4O2
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 65.23
TPSA: 123.62

Lipophilicity
ILOGP: 0.52
XLOGP3: -1.27
WLOGP: -1.49

MLOGP:-4.37
Silicos ITLogP: 0.22
Consensus LogP:-1.28

Water solubility
ESOL
LogS: -0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.377000
Class: Very soluble

Ali
LogS: -0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.148000
Class: Very soluble

SilicosIT
LogS: -2.58
Solubility(mg/ml): 0.652000
Solubility(mol/l): 0.002640
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: -8.71
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: 2.27
37041055

NC(=O)Nc1cccc(c1)NC(=O)[C@@H]([NH3+])C
Physiochemical Properties
Formula: C10H15N4O2
Mol.Weight: 223.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 4
MR: 62.13
TPSA: 111.86

Lipophilicity
ILOGP: 0.07
XLOGP3: 0.64
WLOGP: -0.64

MLOGP:-3.51
Silicos ITLogP: -0.84
Consensus LogP:-0.85

Water solubility
ESOL
LogS: -1.57
Solubility(mg/ml): 5.940000
Solubility(mol/l): 0.026600
Class: Very soluble

Ali
LogS: -2.56
Solubility(mg/ml): 0.609000
Solubility(mol/l): 0.002730
Class: Soluble

SilicosIT
LogS: -2.12
Solubility(mg/ml): 1.680000
Solubility(mol/l): 0.007520
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: -7.21
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
37628541

NC(=O)C[C@H](C(=O)N[C@@H](c1nncn1C)C)[NH3+]
Physiochemical Properties
Formula: C9H17N6O2
Mol.Weight: 241.27
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 60.16
TPSA: 130.54

Lipophilicity
ILOGP: 0.65
XLOGP3: -3.05
WLOGP: -2.85

MLOGP:-5.47
Silicos ITLogP: -1.66
Consensus LogP:-2.48

Water solubility
ESOL
LogS: 0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.810000
Class: Highly soluble

Ali
LogS: 0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.450000
Class: Highly soluble

SilicosIT
LogS: -0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.281000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.94
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: 3.18
19583674

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94
83355895

N[C@@H](c1cc(F)ccc1O)C(=O)NCCO
Physiochemical Properties
Formula: C10H13FN2O3
Mol.Weight: 228.22
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 4
MR: 54.68
TPSA: 95.58

Lipophilicity
ILOGP: 1.15
XLOGP3: -0.06
WLOGP: -0.26

MLOGP:0.00
Silicos ITLogP: 0.45
Consensus LogP:0.26

Water solubility
ESOL
LogS: -1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.068400
Class: Very soluble

Ali
LogS: -1.50
Solubility(mg/ml): 7.280000
Solubility(mol/l): 0.031900
Class: Very soluble

SilicosIT
LogS: -2.03
Solubility(mg/ml): 2.110000
Solubility(mol/l): 0.009250
Class: Soluble

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

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
76786527

CC[NH2+]Cc1csc(n1)Nc1ccc(cn1)C
Physiochemical Properties
Formula: C12H17N4S
Mol.Weight: 249.36
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 73.06
TPSA: 82.66

Lipophilicity
ILOGP: 2.15
XLOGP3: 2.23
WLOGP: 1.52

MLOGP:-2.54
Silicos ITLogP: 3.17
Consensus LogP:1.31

Water solubility
ESOL
LogS: -2.94
Solubility(mg/ml): 0.286000
Solubility(mol/l): 0.001150
Class: Soluble

Ali
LogS: -3.60
Solubility(mg/ml): 0.062500
Solubility(mol/l): 0.000251
Class: Soluble

SilicosIT
LogS: -5.13
Solubility(mg/ml): 0.001840
Solubility(mol/l): 0.000007
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: -6.24
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.85
83376963

C[C@@H](CNC(=O)[C@H](c1cccc2c1[nH]cc2)N)O
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 4
MR: 69.36
TPSA: 91.14

Lipophilicity
ILOGP: 1.82
XLOGP3: 0.20
WLOGP: 0.34

MLOGP:-0.13
Silicos ITLogP: 1.32
Consensus LogP:0.71

Water solubility
ESOL
LogS: -1.54
Solubility(mg/ml): 7.140000
Solubility(mol/l): 0.028900
Class: Very soluble

Ali
LogS: -1.67
Solubility(mg/ml): 5.250000
Solubility(mol/l): 0.021200
Class: Very soluble

SilicosIT
LogS: -3.25
Solubility(mg/ml): 0.141000
Solubility(mol/l): 0.000569
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: -7.67
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: 2.64
75786642

[nH]1ccc(n1)[C@@H]1NCCc2c1c1[nH]ccc1cc2
Physiochemical Properties
Formula: C14H14N4
Mol.Weight: 238.29
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.21
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 3
MR: 74.27
TPSA: 56.50

Lipophilicity
ILOGP: 1.63
XLOGP3: 1.48
WLOGP: 1.42

MLOGP:1.25
Silicos ITLogP: 3.09
Consensus LogP:1.78

Water solubility
ESOL
LogS: -2.76
Solubility(mg/ml): 0.415000
Solubility(mol/l): 0.001740
Class: Soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.270000
Solubility(mol/l): 0.005330
Class: Soluble

SilicosIT
LogS: -5.30
Solubility(mg/ml): 0.001210
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -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: 2.81
82517137

C1CC[C@@H]([NH2+]1)c1c[nH]c(n1)c1ccccn1
Physiochemical Properties
Formula: C12H15N4
Mol.Weight: 215.27
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 66.77
TPSA: 58.18

Lipophilicity
ILOGP: 2.14
XLOGP3: 0.62
WLOGP: 0.16

MLOGP:-3.21
Silicos ITLogP: 2.51
Consensus LogP:0.45

Water solubility
ESOL
LogS: -1.94
Solubility(mg/ml): 2.460000
Solubility(mol/l): 0.011400
Class: Very soluble

Ali
LogS: -1.42
Solubility(mg/ml): 8.250000
Solubility(mol/l): 0.038300
Class: Very 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: -7.17
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.96
54073340

C[NH2+][C@@H](C(=O)N[C@@H](c1nnc2n1cccc2)C)C
Physiochemical Properties
Formula: C12H18N5O
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.42
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 69.05
TPSA: 75.90

Lipophilicity
ILOGP: 2.09
XLOGP3: 0.73
WLOGP: -0.84

MLOGP:-3.27
Silicos ITLogP: 0.20
Consensus LogP:-0.22

Water solubility
ESOL
LogS: -1.88
Solubility(mg/ml): 3.280000
Solubility(mol/l): 0.013200
Class: Very soluble

Ali
LogS: -1.90
Solubility(mg/ml): 3.110000
Solubility(mol/l): 0.012500
Class: Very soluble

SilicosIT
LogS: -3.03
Solubility(mg/ml): 0.232000
Solubility(mol/l): 0.000933
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: -7.30
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: 3.26
96896498

Cc1[nH]nc(c1)c1scc(n1)C[C@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C12H17N4S
Mol.Weight: 249.36
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 74.42
TPSA: 86.42

Lipophilicity
ILOGP: 2.31
XLOGP3: 1.76
WLOGP: 0.73

MLOGP:-2.77
Silicos ITLogP: 3.98
Consensus LogP:1.20

Water solubility
ESOL
LogS: -2.73
Solubility(mg/ml): 0.462000
Solubility(mol/l): 0.001850
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.160000
Solubility(mol/l): 0.000642
Class: Soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.010500
Solubility(mol/l): 0.000042
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.42
40680850

C=CCNc1ncnc(c1N)Nc1noc(c1)C
Physiochemical Properties
Formula: C11H14N6O
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 69.45
TPSA: 101.89

Lipophilicity
ILOGP: 1.79
XLOGP3: 1.54
WLOGP: 1.51

MLOGP:0.09
Silicos ITLogP: 0.67
Consensus LogP:1.12

Water solubility
ESOL
LogS: -2.46
Solubility(mg/ml): 0.855000
Solubility(mol/l): 0.003470
Class: Soluble

Ali
LogS: -3.29
Solubility(mg/ml): 0.127000
Solubility(mol/l): 0.000514
Class: Soluble

SilicosIT
LogS: -4.00
Solubility(mg/ml): 0.024600
Solubility(mol/l): 0.000100
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.16
31964509

[NH3+]CC(=O)Nc1cc(ccc1C)NC(=O)C1CC1
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 71.50
TPSA: 85.84

Lipophilicity
ILOGP: 1.28
XLOGP3: 0.19
WLOGP: 0.08

MLOGP:-3.06
Silicos ITLogP: 1.20
Consensus LogP:-0.06

Water solubility
ESOL
LogS: -1.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.044700
Class: Very soluble

Ali
LogS: -1.55
Solubility(mg/ml): 6.980000
Solubility(mol/l): 0.028100
Class: Very soluble

SilicosIT
LogS: -3.44
Solubility(mg/ml): 0.090800
Solubility(mol/l): 0.000366
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: -7.68
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: 1.95
37677822

CC[NH2+]Cc1ccccc1n1ncc(c1)C
Physiochemical Properties
Formula: C13H18N3
Mol.Weight: 216.30
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 67.17
TPSA: 34.43

Lipophilicity
ILOGP: 2.89
XLOGP3: 1.99
WLOGP: 1.11

MLOGP:-1.69
Silicos ITLogP: 2.34
Consensus LogP:1.33

Water solubility
ESOL
LogS: -2.68
Solubility(mg/ml): 0.452000
Solubility(mol/l): 0.002090
Class: Soluble

Ali
LogS: -2.34
Solubility(mg/ml): 0.990000
Solubility(mol/l): 0.004580
Class: Soluble

SilicosIT
LogS: -4.57
Solubility(mg/ml): 0.005820
Solubility(mol/l): 0.000027
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.21
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: 2.10
19259304

O=C(c1ccccn1)Nc1ccc(cc1)[C@@H]([NH3+])C
Physiochemical Properties
Formula: C14H16N3O
Mol.Weight: 242.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 72.19
TPSA: 69.63

Lipophilicity
ILOGP: 1.55
XLOGP3: 1.28
WLOGP: 1.12

MLOGP:-2.53
Silicos ITLogP: 1.88
Consensus LogP:0.66

Water solubility
ESOL
LogS: -2.38
Solubility(mg/ml): 1.010000
Solubility(mol/l): 0.004190
Class: Soluble

Ali
LogS: -2.34
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004550
Class: Soluble

SilicosIT
LogS: -4.63
Solubility(mg/ml): 0.005730
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: -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: 2.26
77371011

[NH3+]C[C@@H](Cc1scc(n1)c1cccnc1)O
Physiochemical Properties
Formula: C11H14N3OS
Mol.Weight: 236.31
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 65.05
TPSA: 101.89

Lipophilicity
ILOGP: 1.68
XLOGP3: 0.28
WLOGP: 0.35

MLOGP:-4.17
Silicos ITLogP: 2.62
Consensus LogP:0.15

Water solubility
ESOL
LogS: -1.73
Solubility(mg/ml): 4.440000
Solubility(mol/l): 0.018800
Class: Very soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.470000
Solubility(mol/l): 0.010400
Class: Very soluble

SilicosIT
LogS: -3.37
Solubility(mg/ml): 0.101000
Solubility(mol/l): 0.000427
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: -7.54
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.29
37023961

Cc1n[nH]c(n1)c1ccccc1NC(=O)[C@H]([NH3+])C
Physiochemical Properties
Formula: C12H16N5O
Mol.Weight: 246.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 69.87
TPSA: 98.31

Lipophilicity
ILOGP: 1.63
XLOGP3: 0.72
WLOGP: 0.16

MLOGP:-3.45
Silicos ITLogP: 1.36
Consensus LogP:0.08

Water solubility
ESOL
LogS: -2.01
Solubility(mg/ml): 2.410000
Solubility(mol/l): 0.009800
Class: Soluble

Ali
LogS: -2.36
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004340
Class: Soluble

SilicosIT
LogS: -3.85
Solubility(mg/ml): 0.034700
Solubility(mol/l): 0.000141
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.77
37047104

O=C([C@H]([NH3+])C)Nc1cccnc1n1cccn1
Physiochemical Properties
Formula: C11H14N5O
Mol.Weight: 232.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 64.44
TPSA: 87.45

Lipophilicity
ILOGP: 1.34
XLOGP3: -0.18
WLOGP: -0.35

MLOGP:-3.73
Silicos ITLogP: -0.17
Consensus LogP:-0.62

Water solubility
ESOL
LogS: -1.38
Solubility(mg/ml): 9.650000
Solubility(mol/l): 0.041500
Class: Very soluble

Ali
LogS: -1.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.063000
Class: Very soluble

SilicosIT
LogS: -2.64
Solubility(mg/ml): 0.533000
Solubility(mol/l): 0.002300
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.93
37677777

C[NH2+]Cc1ccccc1n1ncc(c1)C
Physiochemical Properties
Formula: C12H16N3
Mol.Weight: 202.28
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 62.36
TPSA: 34.43

Lipophilicity
ILOGP: 2.63
XLOGP3: 1.62
WLOGP: 0.72

MLOGP:-1.96
Silicos ITLogP: 1.98
Consensus LogP:1.00

Water solubility
ESOL
LogS: -2.46
Solubility(mg/ml): 0.702000
Solubility(mol/l): 0.003470
Class: Soluble

Ali
LogS: -1.96
Solubility(mg/ml): 2.240000
Solubility(mol/l): 0.011100
Class: Very soluble

SilicosIT
LogS: -4.16
Solubility(mg/ml): 0.013900
Solubility(mol/l): 0.000069
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00
82970106

C[C@@H](C(=O)c1ccccc1n1nncc1)N
Physiochemical Properties
Formula: C11H12N4O
Mol.Weight: 216.24
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 59.07
TPSA: 73.80

Lipophilicity
ILOGP: 1.30
XLOGP3: 0.52
WLOGP: 0.80

MLOGP:0.50
Silicos ITLogP: 0.61
Consensus LogP:0.74

Water solubility
ESOL
LogS: -1.82
Solubility(mg/ml): 3.280000
Solubility(mol/l): 0.015200
Class: Very soluble

Ali
LogS: -1.64
Solubility(mg/ml): 4.950000
Solubility(mol/l): 0.022900
Class: Very soluble

SilicosIT
LogS: -2.59
Solubility(mg/ml): 0.560000
Solubility(mol/l): 0.002590
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: -7.25
Druglikeness
Lipinski: 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
38053851

Clc1cnn(c1)c1ccccc1C[NH2+]C1CC1
Physiochemical Properties
Formula: C13H15ClN3
Mol.Weight: 248.73
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 69.91
TPSA: 34.43

Lipophilicity
ILOGP: 2.96
XLOGP3: 2.44
WLOGP: 1.54

MLOGP:-1.15
Silicos ITLogP: 2.62
Consensus LogP:1.68

Water solubility
ESOL
LogS: -3.13
Solubility(mg/ml): 0.183000
Solubility(mol/l): 0.000734
Class: Soluble

Ali
LogS: -2.81
Solubility(mg/ml): 0.389000
Solubility(mol/l): 0.001560
Class: Soluble

SilicosIT
LogS: -4.60
Solubility(mg/ml): 0.006190
Solubility(mol/l): 0.000025
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: -6.08
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: 1.90
39343968

OC[C@@H]1O[C@H]([C@@H]([C@@H]1O)N)n1ccc(nc1=O)N
Physiochemical Properties
Formula: C9H14N4O4
Mol.Weight: 242.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.56
Rotatable bonds: 2
H-bond acceptors: 6
H-bond donors: 4
MR: 57.39
TPSA: 136.62

Lipophilicity
ILOGP: 0.24
XLOGP3: -2.39
WLOGP: -2.91

MLOGP:-2.29
Silicos ITLogP: -2.49
Consensus LogP:-1.97

Water solubility
ESOL
LogS: 0.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.080000
Class: Highly soluble

Ali
LogS: 0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.150000
Class: Highly soluble

SilicosIT
LogS: 0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.220000
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: -9.47
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.86
65496555

CCCCc1[nH]cc(n1)[C@H]1[NH2+]CCc2c1nc[nH]2
Physiochemical Properties
Formula: C13H20N5
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.54
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 74.91
TPSA: 73.97

Lipophilicity
ILOGP: 1.08
XLOGP3: 1.14
WLOGP: -0.02

MLOGP:-3.59
Silicos ITLogP: 3.07
Consensus LogP:0.33

Water solubility
ESOL
LogS: -2.23
Solubility(mg/ml): 1.440000
Solubility(mol/l): 0.005850
Class: Soluble

Ali
LogS: -2.29
Solubility(mg/ml): 1.270000
Solubility(mol/l): 0.005160
Class: Soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
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: 3.39
71560033

[NH3+]CCc1c[nH]c(n1)COc1ccc(c(c1)C)C
Physiochemical Properties
Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 73.24
TPSA: 65.55

Lipophilicity
ILOGP: 2.05
XLOGP3: 1.65
WLOGP: 1.24

MLOGP:-2.68
Silicos ITLogP: 3.34
Consensus LogP:1.12

Water solubility
ESOL
LogS: -2.53
Solubility(mg/ml): 0.729000
Solubility(mol/l): 0.002960
Class: Soluble

Ali
LogS: -2.64
Solubility(mg/ml): 0.564000
Solubility(mol/l): 0.002290
Class: Soluble

SilicosIT
LogS: -5.13
Solubility(mg/ml): 0.001830
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: -6.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51
37623218

[NH3+][C@@H](C(=O)Nc1cc(F)cc(c1)F)CC(=O)N
Physiochemical Properties
Formula: C10H12F2N3O2
Mol.Weight: 244.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 57.16
TPSA: 99.83

Lipophilicity
ILOGP: 0.78
XLOGP3: -0.73
WLOGP: 0.04

MLOGP:-2.95
Silicos ITLogP: 0.69
Consensus LogP:-0.44

Water solubility
ESOL
LogS: -0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.149000
Class: Very soluble

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

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.551000
Solubility(mol/l): 0.002250
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.31
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: 2.23
82362735

CC(=O)c1sc(nc1N)Nc1ncc[nH]1
Physiochemical Properties
Formula: C8H9N5OS
Mol.Weight: 223.25
Heavy atoms: 15
Aromatic heavy atoms:10
Fraction Csp3: 0.12
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 58.40
TPSA: 124.93

Lipophilicity
ILOGP: 0.54
XLOGP3: 1.52
WLOGP: 1.40

MLOGP:-1.06
Silicos ITLogP: 1.54
Consensus LogP:0.79

Water solubility
ESOL
LogS: -2.48
Solubility(mg/ml): 0.744000
Solubility(mol/l): 0.003330
Class: Soluble

Ali
LogS: -3.75
Solubility(mg/ml): 0.039500
Solubility(mol/l): 0.000177
Class: Soluble

SilicosIT
LogS: -2.69
Solubility(mg/ml): 0.460000
Solubility(mol/l): 0.002060
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: -6.58
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: 2.79
82516993

C1CC[C@@H]([NH2+]1)c1c[nH]c(n1)c1ccccc1
Physiochemical Properties
Formula: C13H16N3
Mol.Weight: 214.29
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 68.98
TPSA: 45.29

Lipophilicity
ILOGP: 1.89
XLOGP3: 1.65
WLOGP: 0.77

MLOGP:-2.09
Silicos ITLogP: 3.06
Consensus LogP:1.05

Water solubility
ESOL
LogS: -2.58
Solubility(mg/ml): 0.557000
Solubility(mol/l): 0.002600
Class: Soluble

Ali
LogS: -2.21
Solubility(mg/ml): 1.310000
Solubility(mol/l): 0.006100
Class: Soluble

SilicosIT
LogS: -4.69
Solubility(mg/ml): 0.004390
Solubility(mol/l): 0.000021
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: -6.44
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: 2.91
82948635

[O-]C(=O)C[C@H](c1[nH+]c(n2c1CCC2)C)[NH3+]
Physiochemical Properties
Formula: C10H16N3O2
Mol.Weight: 210.25
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 55.38
TPSA: 86.84

Lipophilicity
ILOGP: 1.13
XLOGP3: -3.08
WLOGP: -2.34

MLOGP:-3.90
Silicos ITLogP: 0.53
Consensus LogP:-1.53

Water solubility
ESOL
LogS: 0.75
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.600000
Class: Highly soluble

Ali
LogS: 1.82
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.079100
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: -9.77
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.15
37386054

CC([NH2+]CC(=O)Nc1ccc(cc1)C#N)C
Physiochemical Properties
Formula: C12H16N3O
Mol.Weight: 218.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 63.95
TPSA: 69.50

Lipophilicity
ILOGP: 2.19
XLOGP3: 1.77
WLOGP: 0.28

MLOGP:-2.78
Silicos ITLogP: 1.53
Consensus LogP:0.60

Water solubility
ESOL
LogS: -2.26
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.005550
Class: Soluble

Ali
LogS: -2.85
Solubility(mg/ml): 0.310000
Solubility(mol/l): 0.001420
Class: Soluble

SilicosIT
LogS: -3.77
Solubility(mg/ml): 0.037000
Solubility(mol/l): 0.000169
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.37
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.76
34977616

Cc1cccc(c1)n1c(=O)c(c(n1C)C(C)C)N
Physiochemical Properties
Formula: C14H19N3O
Mol.Weight: 245.32
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 1
MR: 75.24
TPSA: 52.95

Lipophilicity
ILOGP: 2.62
XLOGP3: 2.64
WLOGP: 2.20

MLOGP:2.41
Silicos ITLogP: 1.82
Consensus LogP:2.34

Water solubility
ESOL
LogS: -3.34
Solubility(mg/ml): 0.111000
Solubility(mol/l): 0.000452
Class: Soluble

Ali
LogS: -3.40
Solubility(mg/ml): 0.097100
Solubility(mol/l): 0.000396
Class: Soluble

SilicosIT
LogS: -3.25
Solubility(mg/ml): 0.137000
Solubility(mol/l): 0.000557
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: -5.92
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.62
82517010

Cc1ccc(cc1)c1[nH]cc(n1)[C@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C14H18N3
Mol.Weight: 228.31
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 73.94
TPSA: 45.29

Lipophilicity
ILOGP: 2.30
XLOGP3: 2.01
WLOGP: 1.08

MLOGP:-1.83
Silicos ITLogP: 3.52
Consensus LogP:1.42

Water solubility
ESOL
LogS: -2.87
Solubility(mg/ml): 0.309000
Solubility(mol/l): 0.001350
Class: Soluble

Ali
LogS: -2.59
Solubility(mg/ml): 0.589000
Solubility(mol/l): 0.002580
Class: Soluble

SilicosIT
LogS: -5.08
Solubility(mg/ml): 0.001910
Solubility(mol/l): 0.000008
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: -6.27
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.01
37236828

Fc1ccc(c(c1)C[NH2+]C(C)C)n1cncn1
Physiochemical Properties
Formula: C12H16FN4
Mol.Weight: 235.28
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 64.76
TPSA: 47.32

Lipophilicity
ILOGP: 2.60
XLOGP3: 1.93
WLOGP: 1.15

MLOGP:-1.59
Silicos ITLogP: 1.91
Consensus LogP:1.20

Water solubility
ESOL
LogS: -2.73
Solubility(mg/ml): 0.439000
Solubility(mol/l): 0.001860
Class: Soluble

Ali
LogS: -2.55
Solubility(mg/ml): 0.667000
Solubility(mol/l): 0.002830
Class: Soluble

SilicosIT
LogS: -4.12
Solubility(mg/ml): 0.017800
Solubility(mol/l): 0.000076
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
83376960

COCCNC(=O)[C@H](c1cccc2c1[nH]cc2)N
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 69.29
TPSA: 80.14

Lipophilicity
ILOGP: 1.29
XLOGP3: 0.31
WLOGP: 0.61

MLOGP:-0.13
Silicos ITLogP: 1.64
Consensus LogP:0.74

Water solubility
ESOL
LogS: -1.54
Solubility(mg/ml): 7.090000
Solubility(mol/l): 0.028700
Class: Very soluble

Ali
LogS: -1.56
Solubility(mg/ml): 6.880000
Solubility(mol/l): 0.027800
Class: Very soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.030000
Solubility(mol/l): 0.000121
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: -7.59
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
82298982

OC[C@H]1N[C@@H](CO)Cc2c1[nH]c1c2cccc1
Physiochemical Properties
Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 4
MR: 69.58
TPSA: 68.28

Lipophilicity
ILOGP: 1.46
XLOGP3: 0.22
WLOGP: 0.00

MLOGP:0.38
Silicos ITLogP: 1.83
Consensus LogP:0.78

Water solubility
ESOL
LogS: -1.68
Solubility(mg/ml): 4.870000
Solubility(mol/l): 0.021000
Class: Very soluble

Ali
LogS: -1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.061200
Class: Very soluble

SilicosIT
LogS: -3.37
Solubility(mg/ml): 0.098900
Solubility(mol/l): 0.000426
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: -7.56
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.00
37042839

[NH3+]CC(=O)Nc1cc(ccc1C)C(=O)NC
Physiochemical Properties
Formula: C11H16N3O2
Mol.Weight: 222.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 62.68
TPSA: 85.84

Lipophilicity
ILOGP: 1.50
XLOGP3: -0.44
WLOGP: -0.66

MLOGP:-3.22
Silicos ITLogP: 0.66
Consensus LogP:-0.43

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

Ali
LogS: -0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.127000
Class: Very soluble

SilicosIT
LogS: -3.23
Solubility(mg/ml): 0.132000
Solubility(mol/l): 0.000594
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.97
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.78
49715586

CNC(=O)Cn1ncc(c1)NCc1[nH]cc[nH+]1
Physiochemical Properties
Formula: C10H15N6O
Mol.Weight: 235.27
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.30
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 4
MR: 62.94
TPSA: 88.88

Lipophilicity
ILOGP: 0.77
XLOGP3: -0.67
WLOGP: -0.96

MLOGP:-1.37
Silicos ITLogP: -0.03
Consensus LogP:-0.45

Water solubility
ESOL
LogS: -0.92
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.121000
Class: Very soluble

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

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.224000
Solubility(mol/l): 0.000953
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: -8.21
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51
65385145

C1Cc2[nH]cnc2[C@H]([NH2+]1)c1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C13H14N5
Mol.Weight: 240.28
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.23
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 3
MR: 73.03
TPSA: 73.97

Lipophilicity
ILOGP: 0.86
XLOGP3: 0.83
WLOGP: -0.21

MLOGP:-3.26
Silicos ITLogP: 2.55
Consensus LogP:0.15

Water solubility
ESOL
LogS: -2.36
Solubility(mg/ml): 1.040000
Solubility(mol/l): 0.004340
Class: Soluble

Ali
LogS: -1.97
Solubility(mg/ml): 2.600000
Solubility(mol/l): 0.010800
Class: Very soluble

SilicosIT
LogS: -4.92
Solubility(mg/ml): 0.002860
Solubility(mol/l): 0.000012
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.18
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: 2.91
76785085

C(c1csc(n1)Nc1ncn[nH]1)C[NH3+]
Physiochemical Properties
Formula: C7H11N6S
Mol.Weight: 211.27
Heavy atoms: 14
Aromatic heavy atoms:10
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 55.34
TPSA: 122.37

Lipophilicity
ILOGP: 0.07
XLOGP3: 0.58
WLOGP: -0.21

MLOGP:-4.04
Silicos ITLogP: 1.40
Consensus LogP:-0.44

Water solubility
ESOL
LogS: -1.78
Solubility(mg/ml): 3.510000
Solubility(mol/l): 0.016600
Class: Very soluble

Ali
LogS: -2.72
Solubility(mg/ml): 0.400000
Solubility(mol/l): 0.001890
Class: Soluble

SilicosIT
LogS: -2.79
Solubility(mg/ml): 0.346000
Solubility(mol/l): 0.001640
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: -7.18
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: 2.77
82298978

OC[C@H]1N[C@H](CO)Cc2c1[nH]c1c2cccc1
Physiochemical Properties
Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 4
MR: 69.58
TPSA: 68.28

Lipophilicity
ILOGP: 1.36
XLOGP3: 0.22
WLOGP: 0.00

MLOGP:0.38
Silicos ITLogP: 1.83
Consensus LogP:0.76

Water solubility
ESOL
LogS: -1.68
Solubility(mg/ml): 4.870000
Solubility(mol/l): 0.021000
Class: Very soluble

Ali
LogS: -1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.061200
Class: Very soluble

SilicosIT
LogS: -3.37
Solubility(mg/ml): 0.098900
Solubility(mol/l): 0.000426
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: -7.56
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.00
37026175

CC([C@H](C(=O)N[C@@H](c1nncn1C)C)[NH3+])C
Physiochemical Properties
Formula: C10H20N5O
Mol.Weight: 226.30
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.70
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 62.06
TPSA: 87.45

Lipophilicity
ILOGP: 1.52
XLOGP3: -0.57
WLOGP: -1.07

MLOGP:-3.90
Silicos ITLogP: -0.24
Consensus LogP:-0.85

Water solubility
ESOL
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.164000
Class: Very soluble

Ali
LogS: -0.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.160000
Class: Very soluble

SilicosIT
LogS: -1.38
Solubility(mg/ml): 9.410000
Solubility(mol/l): 0.041600
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.09
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.17
95073647

N#Cc1cccnc1[S@](=O)C[C@@H]1C[NH2+]CC1
Physiochemical Properties
Formula: C11H14N3OS
Mol.Weight: 236.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 66.15
TPSA: 89.57

Lipophilicity
ILOGP: 1.43
XLOGP3: -0.08
WLOGP: 0.13

MLOGP:-3.86
Silicos ITLogP: 0.99
Consensus LogP:-0.28

Water solubility
ESOL
LogS: -1.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.046300
Class: Very soluble

Ali
LogS: -1.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.044800
Class: Very soluble

SilicosIT
LogS: -3.47
Solubility(mg/ml): 0.079900
Solubility(mol/l): 0.000338
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: -7.80
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.51
50194388

C[C@@H]([C@H](c1nnc2n1nc(C)cc2)[NH3+])O
Physiochemical Properties
Formula: C9H14N5O
Mol.Weight: 208.24
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.44
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 55.45
TPSA: 90.95

Lipophilicity
ILOGP: 1.55
XLOGP3: -1.18
WLOGP: -1.23

MLOGP:-3.39
Silicos ITLogP: -0.35
Consensus LogP:-0.92

Water solubility
ESOL
LogS: -0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.200000
Class: Very soluble

Ali
LogS: -0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.580000
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.41
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: 3.31
40856602

[NH3+]CC(=O)NCc1ccccc1OC(F)F
Physiochemical Properties
Formula: C10H13F2N2O2
Mol.Weight: 231.22
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 54.58
TPSA: 65.97

Lipophilicity
ILOGP: 1.45
XLOGP3: 1.05
WLOGP: 0.83

MLOGP:-2.98
Silicos ITLogP: 1.36
Consensus LogP:0.34

Water solubility
ESOL
LogS: -1.82
Solubility(mg/ml): 3.530000
Solubility(mol/l): 0.015300
Class: Very soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.180000
Solubility(mol/l): 0.009420
Class: Soluble

SilicosIT
LogS: -3.20
Solubility(mg/ml): 0.145000
Solubility(mol/l): 0.000627
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: -6.96
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: 1.67
54834435

C[C@@H](Cc1ccnc(n1)c1cnccn1)[NH3+]
Physiochemical Properties
Formula: C11H14N5
Mol.Weight: 216.26
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 61.60
TPSA: 79.20

Lipophilicity
ILOGP: 1.73
XLOGP3: -0.45
WLOGP: 0.11

MLOGP:-4.37
Silicos ITLogP: 1.52
Consensus LogP:-0.29

Water solubility
ESOL
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.055700
Class: Very soluble

Ali
LogS: -0.75
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.179000
Class: Very soluble

SilicosIT
LogS: -3.91
Solubility(mg/ml): 0.026400
Solubility(mol/l): 0.000122
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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09
72376719

C1CC[C@H]([NH2+]1)c1ccnc(n1)Nc1ccccn1
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: 2.33
XLOGP3: 1.27
WLOGP: 0.31

MLOGP:-2.73
Silicos ITLogP: 1.60
Consensus LogP:0.55

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: 2.91
37026254

C[NH2+]CC(=O)N[C@@H](c1nncn1C)C
Physiochemical Properties
Formula: C8H16N5O
Mol.Weight: 198.25
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.62
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 52.54
TPSA: 76.42

Lipophilicity
ILOGP: 1.21
XLOGP3: -1.42
WLOGP: -2.14

MLOGP:-4.52
Silicos ITLogP: -0.56
Consensus LogP:-1.49

Water solubility
ESOL
LogS: -0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.778000
Class: Very soluble

Ali
LogS: 0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.080000
Class: Highly soluble

SilicosIT
LogS: -1.71
Solubility(mg/ml): 3.870000
Solubility(mol/l): 0.019500
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: -8.52
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: 2.83
37442376

C[C@H]([C@H](c1nc2c([nH]1)cccc2F)[NH3+])O
Physiochemical Properties
Formula: C10H13FN3O
Mol.Weight: 210.23
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.30
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 3
MR: 55.76
TPSA: 76.55

Lipophilicity
ILOGP: 1.16
XLOGP3: 0.26
WLOGP: 0.46

MLOGP:-3.06
Silicos ITLogP: 1.71
Consensus LogP:0.11

Water solubility
ESOL
LogS: -1.62
Solubility(mg/ml): 5.050000
Solubility(mol/l): 0.024000
Class: Very soluble

Ali
LogS: -1.43
Solubility(mg/ml): 7.840000
Solubility(mol/l): 0.037300
Class: Very soluble

SilicosIT
LogS: -2.75
Solubility(mg/ml): 0.376000
Solubility(mol/l): 0.001790
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: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.88
76165955

[NH3+]C[C@H](Cc1nccn1c1ccncc1)O
Physiochemical Properties
Formula: C11H15N4O
Mol.Weight: 219.26
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 61.07
TPSA: 78.58

Lipophilicity
ILOGP: 1.16
XLOGP3: -0.66
WLOGP: -0.59

MLOGP:-4.33
Silicos ITLogP: 0.46
Consensus LogP:-0.79

Water solubility
ESOL
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.093700
Class: Very soluble

Ali
LogS: -0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.304000
Class: Very soluble

SilicosIT
LogS: -2.49
Solubility(mg/ml): 0.716000
Solubility(mol/l): 0.003270
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.11
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.65
82659049

Cc1sc(nc1C)Nc1ccc2c(c1)CCN2
Physiochemical Properties
Formula: C13H15N3S
Mol.Weight: 245.34
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 76.68
TPSA: 65.19

Lipophilicity
ILOGP: 2.53
XLOGP3: 3.65
WLOGP: 2.90

MLOGP:2.13
Silicos ITLogP: 4.01
Consensus LogP:3.04

Water solubility
ESOL
LogS: -4.01
Solubility(mg/ml): 0.024100
Solubility(mol/l): 0.000098
Class: Moderately soluble

Ali
LogS: -4.71
Solubility(mg/ml): 0.004810
Solubility(mol/l): 0.000020
Class: Moderately soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.21
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 2.50
54073262

C[NH2+][C@@H](C(=O)Nc1ccccc1N1CCCC1)C
Physiochemical Properties
Formula: C14H22N3O
Mol.Weight: 248.34
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 79.07
TPSA: 48.95

Lipophilicity
ILOGP: 2.47
XLOGP3: 1.71
WLOGP: 0.24

MLOGP:-2.28
Silicos ITLogP: 1.61
Consensus LogP:0.75

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 1.050000
Solubility(mol/l): 0.004230
Class: Soluble

Ali
LogS: -2.35
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004430
Class: Soluble

SilicosIT
LogS: -3.72
Solubility(mg/ml): 0.046900
Solubility(mol/l): 0.000189
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52
96893308

C[NH+]1CCN[C@@H](CC1)c1c[nH]c2c1nccn2
Physiochemical Properties
Formula: C12H18N5
Mol.Weight: 232.30
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.50
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 3
MR: 75.27
TPSA: 58.04

Lipophilicity
ILOGP: 1.73
XLOGP3: -0.10
WLOGP: -1.58

MLOGP:-3.73
Silicos ITLogP: 1.39
Consensus LogP:-0.46

Water solubility
ESOL
LogS: -1.54
Solubility(mg/ml): 6.650000
Solubility(mol/l): 0.028600
Class: Very soluble

Ali
LogS: -0.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.216000
Class: Very soluble

SilicosIT
LogS: -3.48
Solubility(mg/ml): 0.077100
Solubility(mol/l): 0.000332
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: -7.79
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: 2.80
19864419

C[NH2+]C[C@@H](Cn1c(=O)oc2c1cccc2)O
Physiochemical Properties
Formula: C11H15N2O3
Mol.Weight: 223.25
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 61.38
TPSA: 71.98

Lipophilicity
ILOGP: 2.03
XLOGP3: 0.27
WLOGP: -0.85

MLOGP:-3.29
Silicos ITLogP: 0.85
Consensus LogP:-0.20

Water solubility
ESOL
LogS: -1.55
Solubility(mg/ml): 6.340000
Solubility(mol/l): 0.028400
Class: Very soluble

Ali
LogS: -1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.045400
Class: Very soluble

SilicosIT
LogS: -2.73
Solubility(mg/ml): 0.420000
Solubility(mol/l): 0.001880
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.47
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.47
37026273

CC[C@H](C(=O)N[C@@H](c1nncn1C)C)[NH3+]
Physiochemical Properties
Formula: C9H18N5O
Mol.Weight: 212.27
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 57.25
TPSA: 87.45

Lipophilicity
ILOGP: 1.26
XLOGP3: -1.01
WLOGP: -1.31

MLOGP:-4.20
Silicos ITLogP: -0.44
Consensus LogP:-1.14

Water solubility
ESOL
LogS: -0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.366000
Class: Very soluble

Ali
LogS: -0.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.458000
Class: Very soluble

SilicosIT
LogS: -1.35
Solubility(mg/ml): 9.500000
Solubility(mol/l): 0.044800
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: -8.31
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: 3.07
83376979

C[C@@H](CNC(=O)[C@H](c1ccc2c(c1)[nH]cc2)N)O
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 4
MR: 69.36
TPSA: 91.14

Lipophilicity
ILOGP: 1.54
XLOGP3: 0.20
WLOGP: 0.34

MLOGP:-0.13
Silicos ITLogP: 1.32
Consensus LogP:0.65

Water solubility
ESOL
LogS: -1.54
Solubility(mg/ml): 7.140000
Solubility(mol/l): 0.028900
Class: Very soluble

Ali
LogS: -1.67
Solubility(mg/ml): 5.250000
Solubility(mol/l): 0.021200
Class: Very soluble

SilicosIT
LogS: -3.25
Solubility(mg/ml): 0.141000
Solubility(mol/l): 0.000569
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
21948958

N#CCc1nnc(c2c1cccc2)NCC[NH3+]
Physiochemical Properties
Formula: C12H14N5
Mol.Weight: 228.27
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 67.14
TPSA: 89.24

Lipophilicity
ILOGP: 1.56
XLOGP3: 0.16
WLOGP: 0.16

MLOGP:-3.05
Silicos ITLogP: 1.40
Consensus LogP:0.05

Water solubility
ESOL
LogS: -1.53
Solubility(mg/ml): 6.780000
Solubility(mol/l): 0.029700
Class: Very soluble

Ali
LogS: -1.59
Solubility(mg/ml): 5.850000
Solubility(mol/l): 0.025600
Class: Very soluble

SilicosIT
LogS: -4.33
Solubility(mg/ml): 0.010700
Solubility(mol/l): 0.000047
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: -7.58
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: 2.28
49715385

NC(=O)Nc1cccc(c1)NCc1[nH]cc[nH+]1
Physiochemical Properties
Formula: C11H14N5O
Mol.Weight: 232.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 5
MR: 65.88
TPSA: 97.08

Lipophilicity
ILOGP: 0.38
XLOGP3: 0.18
WLOGP: 0.40

MLOGP:-0.05
Silicos ITLogP: 0.43
Consensus LogP:0.27

Water solubility
ESOL
LogS: -1.54
Solubility(mg/ml): 6.660000
Solubility(mol/l): 0.028700
Class: Very soluble

Ali
LogS: -1.78
Solubility(mg/ml): 3.880000
Solubility(mol/l): 0.016700
Class: Very soluble

SilicosIT
LogS: -3.86
Solubility(mg/ml): 0.032200
Solubility(mol/l): 0.000139
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: -7.59
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

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