ADME PROPERTIES of FAS receptor ligands
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ZINC ID           RADAR PROPERTIES
20254485

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66
19583674

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09
19583672

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94
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
61447538

[O-]C(=O)[C@H]1CCC(=O)N1Cc1[nH+]ccn1C
Physiochemical Properties
Formula: C10H13N3O3
Mol.Weight: 223.23
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 58.11
TPSA: 79.51

Lipophilicity
ILOGP: 0.76
XLOGP3: -0.96
WLOGP: -2.45

MLOGP:-0.71
Silicos ITLogP: -0.26
Consensus LogP:-0.72

Water solubility
ESOL
LogS: -0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.223000
Class: Very soluble

Ali
LogS: -0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.596000
Class: Very soluble

SilicosIT
LogS: -0.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.206000
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: -8.34
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
77415895

O=C(Nc1c[nH]c2c1cccc2)NCCC(=O)[O-]
Physiochemical Properties
Formula: C12H12N3O3
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.17
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 65.25
TPSA: 97.05

Lipophilicity
ILOGP: 0.73
XLOGP3: 0.55
WLOGP: 0.24

MLOGP:0.60
Silicos ITLogP: 0.91
Consensus LogP:0.61

Water solubility
ESOL
LogS: -1.69
Solubility(mg/ml): 5.060000
Solubility(mol/l): 0.020500
Class: Very soluble

Ali
LogS: -2.16
Solubility(mg/ml): 1.700000
Solubility(mol/l): 0.006920
Class: Soluble

SilicosIT
LogS: -3.52
Solubility(mg/ml): 0.073500
Solubility(mol/l): 0.000299
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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
20316225

[O-]C(=O)Cn1ccc(n1)C(=O)NCc1ccn[nH]1
Physiochemical Properties
Formula: C10H10N5O3
Mol.Weight: 248.22
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.20
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 57.75
TPSA: 115.73

Lipophilicity
ILOGP: 0.78
XLOGP3: -0.64
WLOGP: -1.87

MLOGP:-1.02
Silicos ITLogP: -0.30
Consensus LogP:-0.61

Water solubility
ESOL
LogS: -0.99
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.102000
Class: Very soluble

Ali
LogS: -1.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.048200
Class: Very soluble

SilicosIT
LogS: -1.96
Solubility(mg/ml): 2.750000
Solubility(mol/l): 0.011100
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: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
82551636

[O-]C(=O)CCCc1scc(n1)c1c[nH]cc1
Physiochemical Properties
Formula: C11H11N2O2S
Mol.Weight: 235.28
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 61.12
TPSA: 97.05

Lipophilicity
ILOGP: 1.58
XLOGP3: 1.55
WLOGP: 1.21

MLOGP:0.29
Silicos ITLogP: 3.60
Consensus LogP:1.64

Water solubility
ESOL
LogS: -2.41
Solubility(mg/ml): 0.920000
Solubility(mol/l): 0.003910
Class: Soluble

Ali
LogS: -3.20
Solubility(mg/ml): 0.149000
Solubility(mol/l): 0.000634
Class: Soluble

SilicosIT
LogS: -3.62
Solubility(mg/ml): 0.056800
Solubility(mol/l): 0.000242
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: -6.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69
57537799

[O-]C(=O)C[C@@H](COc1cccc2c1CCCC2)[NH3+]
Physiochemical Properties
Formula: C14H19NO3
Mol.Weight: 249.31
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 68.58
TPSA: 77.00

Lipophilicity
ILOGP: 2.05
XLOGP3: -0.39
WLOGP: -0.31

MLOGP:-2.15
Silicos ITLogP: 2.27
Consensus LogP:0.30

Water solubility
ESOL
LogS: -1.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.087800
Class: Very soluble

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

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.187000
Solubility(mol/l): 0.000750
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: -8.10
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94
77365976

CNCC(=O)OCc1ccc2c(c1)[nH]c(n2)C
Physiochemical Properties
Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 64.53
TPSA: 67.01

Lipophilicity
ILOGP: 1.29
XLOGP3: 1.18
WLOGP: 0.98

MLOGP:0.68
Silicos ITLogP: 2.24
Consensus LogP:1.27

Water solubility
ESOL
LogS: -2.09
Solubility(mg/ml): 1.890000
Solubility(mol/l): 0.008100
Class: Soluble

Ali
LogS: -2.18
Solubility(mg/ml): 1.530000
Solubility(mol/l): 0.006560
Class: Soluble

SilicosIT
LogS: -4.24
Solubility(mg/ml): 0.013300
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: -6.89
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.98
57952476

COc1cccc(c1)C(=O)C[C@H](C(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C11H13NO4
Mol.Weight: 223.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 56.54
TPSA: 94.07

Lipophilicity
ILOGP: 1.27
XLOGP3: -2.08
WLOGP: -1.37

MLOGP:-3.49
Silicos ITLogP: 0.84
Consensus LogP:-0.97

Water solubility
ESOL
LogS: 0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.380000
Class: Highly soluble

Ali
LogS: 0.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.280000
Class: Highly soluble

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.510000
Solubility(mol/l): 0.011200
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.14
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: 2.11
77401216

[O-]C(=O)CCC(=O)N(c1c[nH]c2c1cccc2)C
Physiochemical Properties
Formula: C13H13N2O3
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 66.96
TPSA: 76.23

Lipophilicity
ILOGP: 1.39
XLOGP3: 0.84
WLOGP: 0.66

MLOGP:0.87
Silicos ITLogP: 1.61
Consensus LogP:1.07

Water solubility
ESOL
LogS: -1.93
Solubility(mg/ml): 2.880000
Solubility(mol/l): 0.011800
Class: Very soluble

Ali
LogS: -2.02
Solubility(mg/ml): 2.320000
Solubility(mol/l): 0.009470
Class: Soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.176000
Solubility(mol/l): 0.000716
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.20
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.87
33435118

O=C(NCC(=O)[O-])CCN1CCc2c1cccc2
Physiochemical Properties
Formula: C13H15N2O3
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 68.50
TPSA: 72.47

Lipophilicity
ILOGP: 1.34
XLOGP3: 0.92
WLOGP: -1.08

MLOGP:0.77
Silicos ITLogP: 1.11
Consensus LogP:0.61

Water solubility
ESOL
LogS: -1.80
Solubility(mg/ml): 3.890000
Solubility(mol/l): 0.015700
Class: Very soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.320000
Solubility(mol/l): 0.009380
Class: Soluble

SilicosIT
LogS: -2.88
Solubility(mg/ml): 0.327000
Solubility(mol/l): 0.001320
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.16
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.92
57951717

CCc1ccc(cc1)C(=O)C[C@H](C(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H15NO3
Mol.Weight: 221.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 59.82
TPSA: 84.84

Lipophilicity
ILOGP: 1.56
XLOGP3: -1.25
WLOGP: -0.82

MLOGP:-2.64
Silicos ITLogP: 1.66
Consensus LogP:-0.30

Water solubility
ESOL
LogS: -0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.425000
Class: Very soluble

Ali
LogS: -0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.921000
Class: Very soluble

SilicosIT
LogS: -2.61
Solubility(mg/ml): 0.538000
Solubility(mol/l): 0.002430
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: -8.54
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
40309094

O=C(CCn1ccc2c1cccc2)NCC(=O)[O-]
Physiochemical Properties
Formula: C13H13N2O3
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.23
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 65.26
TPSA: 74.16

Lipophilicity
ILOGP: 1.61
XLOGP3: 1.55
WLOGP: -0.10

MLOGP:0.60
Silicos ITLogP: 1.01
Consensus LogP:0.93

Water solubility
ESOL
LogS: -2.31
Solubility(mg/ml): 1.200000
Solubility(mol/l): 0.004890
Class: Soluble

Ali
LogS: -2.72
Solubility(mg/ml): 0.471000
Solubility(mol/l): 0.001920
Class: Soluble

SilicosIT
LogS: -3.05
Solubility(mg/ml): 0.218000
Solubility(mol/l): 0.000887
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.71
186351

O=C(Nc1cccc2c1nccc2)CCC(=O)[O-]
Physiochemical Properties
Formula: C13H11N2O3
Mol.Weight: 243.24
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.15
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 65.50
TPSA: 82.12

Lipophilicity
ILOGP: 1.52
XLOGP3: 1.34
WLOGP: 0.51

MLOGP:0.83
Silicos ITLogP: 1.62
Consensus LogP:1.17

Water solubility
ESOL
LogS: -2.27
Solubility(mg/ml): 1.300000
Solubility(mol/l): 0.005330
Class: Soluble

Ali
LogS: -2.67
Solubility(mg/ml): 0.525000
Solubility(mol/l): 0.002160
Class: Soluble

SilicosIT
LogS: -3.89
Solubility(mg/ml): 0.031300
Solubility(mol/l): 0.000129
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.83
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.75
83363133

[O-]C(=O)C[C@H](C(=O)NCc1ccccc1C)[NH3+]
Physiochemical Properties
Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 62.40
TPSA: 96.87

Lipophilicity
ILOGP: 1.18
XLOGP3: -2.26
WLOGP: -1.79

MLOGP:-3.07
Silicos ITLogP: 0.91
Consensus LogP:-1.01

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03
76161347

[O-]C(=O)[C@H](Cc1nccn1c1cccc(c1)N)[NH3+]
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 66.34
TPSA: 111.61

Lipophilicity
ILOGP: 1.05
XLOGP3: -2.30
WLOGP: -1.63

MLOGP:-3.86
Silicos ITLogP: -0.19
Consensus LogP:-1.39

Water solubility
ESOL
LogS: -0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.783000
Class: Very soluble

Ali
LogS: 0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.100000
Class: Highly soluble

SilicosIT
LogS: -2.04
Solubility(mg/ml): 2.240000
Solubility(mol/l): 0.009080
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: -9.44
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.88
57954458

[NH3+][C@@H](C(=O)[O-])CC(=O)c1ccc(cc1)C(C)C
Physiochemical Properties
Formula: C13H17NO3
Mol.Weight: 235.28
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 64.63
TPSA: 84.84

Lipophilicity
ILOGP: 1.67
XLOGP3: -0.93
WLOGP: -0.26

MLOGP:-2.37
Silicos ITLogP: 1.89
Consensus LogP:0.00

Water solubility
ESOL
LogS: -0.64
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.227000
Class: Very soluble

Ali
LogS: -0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.429000
Class: Very soluble

SilicosIT
LogS: -2.64
Solubility(mg/ml): 0.534000
Solubility(mol/l): 0.002270
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: -8.40
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.05
19951939

COC(=O)c1cccc(c1)Nc1ccc([nH+]c1)N
Physiochemical Properties
Formula: C13H14N3O2
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 70.36
TPSA: 78.49

Lipophilicity
ILOGP: 2.05
XLOGP3: 1.90
WLOGP: 1.62

MLOGP:1.41
Silicos ITLogP: 1.34
Consensus LogP:1.66

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

Ali
LogS: -3.17
Solubility(mg/ml): 0.165000
Solubility(mol/l): 0.000674
Class: Soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.44
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: 2.40
83703189

[O-]C(=O)CCC(=O)[C@@H]1NCCc2c1cccc2O
Physiochemical Properties
Formula: C13H14NO4
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 67.06
TPSA: 89.46

Lipophilicity
ILOGP: 1.26
XLOGP3: -1.93
WLOGP: -1.03

MLOGP:0.36
Silicos ITLogP: 1.46
Consensus LogP:0.02

Water solubility
ESOL
LogS: -0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.715000
Class: Very soluble

Ali
LogS: 0.57
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.740000
Class: Highly soluble

SilicosIT
LogS: -2.61
Solubility(mg/ml): 0.608000
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: -9.18
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: 2.59
62302276

Cc1cccc(c1)OCCn1nncc1C(=O)[O-]
Physiochemical Properties
Formula: C12H12N3O3
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 62.09
TPSA: 80.07

Lipophilicity
ILOGP: 1.79
XLOGP3: 1.51
WLOGP: 0.03

MLOGP:1.04
Silicos ITLogP: 1.04
Consensus LogP:1.08

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.894000
Solubility(mol/l): 0.003630
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.391000
Solubility(mol/l): 0.001590
Class: Soluble

SilicosIT
LogS: -2.87
Solubility(mg/ml): 0.331000
Solubility(mol/l): 0.001340
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.73
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: 2.24
37794417

[O-]C(=O)CCC(=O)Nc1ccc(cc1C)C(=O)N
Physiochemical Properties
Formula: C12H13N2O4
Mol.Weight: 249.24
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 63.26
TPSA: 112.32

Lipophilicity
ILOGP: 1.05
XLOGP3: -0.35
WLOGP: -0.63

MLOGP:0.66
Silicos ITLogP: 0.78
Consensus LogP:0.30

Water solubility
ESOL
LogS: -1.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.096500
Class: Very soluble

Ali
LogS: -1.55
Solubility(mg/ml): 7.080000
Solubility(mol/l): 0.028400
Class: Very soluble

SilicosIT
LogS: -2.56
Solubility(mg/ml): 0.680000
Solubility(mol/l): 0.002730
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: -8.07
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.60
82548333

[O-]C(=O)C[C@@H]([NH3+])C(=O)Nc1cc(C)ccc1C
Physiochemical Properties
Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 64.10
TPSA: 96.87

Lipophilicity
ILOGP: 1.20
XLOGP3: -2.19
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.79

Water solubility
ESOL
LogS: 0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.390000
Class: Highly soluble

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

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.531000
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: -9.30
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: 2.24
95475900

O=C(c1ccc2c(c1)ccn2C)N=c1[nH]cc[nH]1
Physiochemical Properties
Formula: C13H12N4O
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 68.24
TPSA: 65.94

Lipophilicity
ILOGP: 1.73
XLOGP3: 0.94
WLOGP: 1.58

MLOGP:1.49
Silicos ITLogP: 2.70
Consensus LogP:1.69

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 1.040000
Solubility(mol/l): 0.004310
Class: Soluble

Ali
LogS: -1.91
Solubility(mg/ml): 2.950000
Solubility(mol/l): 0.012300
Class: Very soluble

SilicosIT
LogS: -4.21
Solubility(mg/ml): 0.014900
Solubility(mol/l): 0.000062
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.10
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
83365489

[O-]C(=O)C[C@H](C(=O)NCc1ccccc1O)[NH3+]
Physiochemical Properties
Formula: C11H14N2O4
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 59.46
TPSA: 117.10

Lipophilicity
ILOGP: 0.65
XLOGP3: -2.43
WLOGP: -2.39

MLOGP:-3.89
Silicos ITLogP: -0.06
Consensus LogP:-1.62

Water solubility
ESOL
LogS: 0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.230000
Class: Highly soluble

Ali
LogS: 0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.250000
Class: Highly soluble

SilicosIT
LogS: -1.70
Solubility(mg/ml): 4.720000
Solubility(mol/l): 0.019800
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: -9.48
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01
83364574

[NH3+][C@@H](C(=O)[O-])CC(=O)NCc1ccc(cc1)N
Physiochemical Properties
Formula: C11H15N3O3
Mol.Weight: 237.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 61.84
TPSA: 122.89

Lipophilicity
ILOGP: 0.94
XLOGP3: -3.30
WLOGP: -2.51

MLOGP:-3.89
Silicos ITLogP: -0.29
Consensus LogP:-1.81

Water solubility
ESOL
LogS: 0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.000000
Class: Highly soluble

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

SilicosIT
LogS: -1.92
Solubility(mg/ml): 2.860000
Solubility(mol/l): 0.012100
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: -10.09
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.92
61447077

N#Cc1cccc(c1)CN1C(=O)CC[C@@H]1C(=O)[O-]
Physiochemical Properties
Formula: C13H11N2O3
Mol.Weight: 243.24
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 64.88
TPSA: 84.23

Lipophilicity
ILOGP: 1.53
XLOGP3: 0.63
WLOGP: -0.73

MLOGP:0.41
Silicos ITLogP: 1.29
Consensus LogP:0.63

Water solubility
ESOL
LogS: -1.79
Solubility(mg/ml): 3.910000
Solubility(mol/l): 0.016100
Class: Very soluble

Ali
LogS: -1.97
Solubility(mg/ml): 2.580000
Solubility(mol/l): 0.010600
Class: Very soluble

SilicosIT
LogS: -2.37
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004250
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: -7.34
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
76161617

[O-]C(=O)[C@H](Cc1ccnn1Cc1ccccc1)[NH3+]
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 66.35
TPSA: 85.59

Lipophilicity
ILOGP: 1.23
XLOGP3: -1.47
WLOGP: -1.17

MLOGP:-2.90
Silicos ITLogP: 0.89
Consensus LogP:-0.68

Water solubility
ESOL
LogS: -0.56
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.277000
Class: Very soluble

Ali
LogS: 0.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.500000
Class: Highly soluble

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.79
96963007

[O-]C(=O)[C@H]([NH3+])Cc1c[nH]c2c1c(C)ccc2OC
Physiochemical Properties
Formula: C13H16N2O3
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 68.13
TPSA: 92.79

Lipophilicity
ILOGP: 1.55
XLOGP3: -0.95
WLOGP: -0.61

MLOGP:-3.14
Silicos ITLogP: 2.07
Consensus LogP:-0.22

Water solubility
ESOL
LogS: -0.89
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.130000
Class: Very soluble

Ali
LogS: -0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.306000
Class: Very soluble

SilicosIT
LogS: -3.27
Solubility(mg/ml): 0.133000
Solubility(mol/l): 0.000535
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: 2.54
83076005

[O-]C(=O)C[C@@H]([NH3+])c1c[nH]c2c1c(C)ccc2C
Physiochemical Properties
Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 66.61
TPSA: 83.56

Lipophilicity
ILOGP: 1.26
XLOGP3: -1.11
WLOGP: -0.12

MLOGP:-2.58
Silicos ITLogP: 2.52
Consensus LogP:0.00

Water solubility
ESOL
LogS: -0.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.168000
Class: Very soluble

Ali
LogS: -0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.701000
Class: Very soluble

SilicosIT
LogS: -3.53
Solubility(mg/ml): 0.068100
Solubility(mol/l): 0.000293
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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
71549992

N#Cc1ccccc1Nc1ncnc(c1)C(=O)[O-]
Physiochemical Properties
Formula: C12H7N4O2
Mol.Weight: 239.21
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 61.31
TPSA: 101.73

Lipophilicity
ILOGP: 1.24
XLOGP3: 2.21
WLOGP: 0.46

MLOGP:0.38
Silicos ITLogP: 1.03
Consensus LogP:1.06

Water solubility
ESOL
LogS: -3.01
Solubility(mg/ml): 0.233000
Solubility(mol/l): 0.000976
Class: Soluble

Ali
LogS: -3.98
Solubility(mg/ml): 0.025000
Solubility(mol/l): 0.000105
Class: Soluble

SilicosIT
LogS: -3.69
Solubility(mg/ml): 0.049100
Solubility(mol/l): 0.000205
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.19
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.31
82613312

O=C(Nc1ccc2c(c1)[nH]c(=O)[nH]2)NCC(=O)[O-]
Physiochemical Properties
Formula: C10H9N4O4
Mol.Weight: 249.20
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.10
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 4
MR: 61.06
TPSA: 129.91

Lipophilicity
ILOGP: 0.39
XLOGP3: -0.84
WLOGP: -1.46

MLOGP:-0.15
Silicos ITLogP: 0.19
Consensus LogP:-0.38

Water solubility
ESOL
LogS: -0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.127000
Class: Very soluble

Ali
LogS: -1.41
Solubility(mg/ml): 9.750000
Solubility(mol/l): 0.039100
Class: Very soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.552000
Solubility(mol/l): 0.002210
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: -8.42
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
83367753

[O-]C(=O)C[C@H](C(=O)NCc1ccccc1F)[NH3+]
Physiochemical Properties
Formula: C11H13FN2O3
Mol.Weight: 240.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 57.39
TPSA: 96.87

Lipophilicity
ILOGP: 1.21
XLOGP3: -2.52
WLOGP: -1.54

MLOGP:-2.94
Silicos ITLogP: 0.84
Consensus LogP:-0.99

Water solubility
ESOL
LogS: 0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.470000
Class: Highly soluble

Ali
LogS: 1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.56
Solubility(mg/ml): 0.666000
Solubility(mol/l): 0.002770
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: -9.55
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: 2.13
40538279

[O-]C(=O)[C@H]([NH3+])Cc1c[nH]c2c1cccc2CC
Physiochemical Properties
Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 66.45
TPSA: 83.56

Lipophilicity
ILOGP: 1.28
XLOGP3: -0.26
WLOGP: -0.37

MLOGP:-2.58
Silicos ITLogP: 2.39
Consensus LogP:0.09

Water solubility
ESOL
LogS: -1.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.057000
Class: Very soluble

Ali
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.092000
Class: Very soluble

SilicosIT
LogS: -3.55
Solubility(mg/ml): 0.065300
Solubility(mol/l): 0.000281
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
79481265

O=C(c1ccc2c(c1)n(C)cc2)N=c1[nH]cc[nH]1
Physiochemical Properties
Formula: C13H12N4O
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 68.24
TPSA: 65.94

Lipophilicity
ILOGP: 1.79
XLOGP3: 0.94
WLOGP: 1.58

MLOGP:1.49
Silicos ITLogP: 2.70
Consensus LogP:1.70

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 1.040000
Solubility(mol/l): 0.004310
Class: Soluble

Ali
LogS: -1.91
Solubility(mg/ml): 2.950000
Solubility(mol/l): 0.012300
Class: Very soluble

SilicosIT
LogS: -4.21
Solubility(mg/ml): 0.014900
Solubility(mol/l): 0.000062
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.10
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
40911109

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

Lipophilicity
ILOGP: 1.83
XLOGP3: 2.37
WLOGP: 0.46

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

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.06
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
18173936

CCCNC(=O)CNC(=O)Nc1ccc(cc1)C
Physiochemical Properties
Formula: C13H19N3O2
Mol.Weight: 249.31
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 8
H-bond acceptors: 2
H-bond donors: 3
MR: 71.14
TPSA: 70.23

Lipophilicity
ILOGP: 1.82
XLOGP3: 1.53
WLOGP: 1.45

MLOGP:1.56
Silicos ITLogP: 1.37
Consensus LogP:1.55

Water solubility
ESOL
LogS: -2.07
Solubility(mg/ml): 2.130000
Solubility(mol/l): 0.008550
Class: Soluble

Ali
LogS: -2.61
Solubility(mg/ml): 0.607000
Solubility(mol/l): 0.002430
Class: Soluble

SilicosIT
LogS: -4.44
Solubility(mg/ml): 0.008970
Solubility(mol/l): 0.000036
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: -6.73
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 1.98
1281277

COc1cc(OC)ccc1Nc1nccc(=O)[nH]1
Physiochemical Properties
Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 67.39
TPSA: 76.24

Lipophilicity
ILOGP: 2.03
XLOGP3: 0.60
WLOGP: 1.53

MLOGP:0.32
Silicos ITLogP: 1.80
Consensus LogP:1.26

Water solubility
ESOL
LogS: -1.98
Solubility(mg/ml): 2.590000
Solubility(mol/l): 0.010500
Class: Very soluble

Ali
LogS: -1.77
Solubility(mg/ml): 4.150000
Solubility(mol/l): 0.016800
Class: Very soluble

SilicosIT
LogS: -4.39
Solubility(mg/ml): 0.010100
Solubility(mol/l): 0.000041
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.38
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: 2.27
83075960

CCc1ccc2c(c1)c(c[nH]2)[C@H](C(=O)[O-])C[NH3+]
Physiochemical Properties
Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 66.45
TPSA: 83.56

Lipophilicity
ILOGP: 1.47
XLOGP3: -0.88
WLOGP: -0.19

MLOGP:-2.58
Silicos ITLogP: 2.39
Consensus LogP:0.04

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

Ali
LogS: -0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.405000
Class: Very soluble

SilicosIT
LogS: -3.55
Solubility(mg/ml): 0.065300
Solubility(mol/l): 0.000281
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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
76137725

[O-]C(=O)[C@H](C[NH3+])Cc1nnc2n1ccn2C
Physiochemical Properties
Formula: C9H13N5O2
Mol.Weight: 223.23
Heavy atoms: 16
Aromatic heavy atoms:8
Fraction Csp3: 0.44
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 55.42
TPSA: 102.89

Lipophilicity
ILOGP: 1.22
XLOGP3: -3.06
WLOGP: -2.78

MLOGP:-4.23
Silicos ITLogP: -1.25
Consensus LogP:-2.02

Water solubility
ESOL
LogS: 0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.960000
Class: Highly soluble

Ali
LogS: 1.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.431000
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: -9.83
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: 3.08
40911688

O=C(NC(C(=O)[O-])(C)C)Nc1cccnc1
Physiochemical Properties
Formula: C10H12N3O3
Mol.Weight: 222.22
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 56.03
TPSA: 94.15

Lipophilicity
ILOGP: 1.28
XLOGP3: 0.04
WLOGP: -0.46

MLOGP:-0.08
Silicos ITLogP: -0.21
Consensus LogP:0.11

Water solubility
ESOL
LogS: -1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.064500
Class: Very soluble

Ali
LogS: -1.57
Solubility(mg/ml): 5.980000
Solubility(mol/l): 0.026900
Class: Very soluble

SilicosIT
LogS: -2.28
Solubility(mg/ml): 1.160000
Solubility(mol/l): 0.005220
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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.11
57343207

COCc1cc(=O)[nH]c(n1)Nc1ccccc1F
Physiochemical Properties
Formula: C12H12FN3O2
Mol.Weight: 249.24
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 65.22
TPSA: 67.01

Lipophilicity
ILOGP: 1.84
XLOGP3: 0.42
WLOGP: 2.07

MLOGP:1.41
Silicos ITLogP: 2.55
Consensus LogP:1.66

Water solubility
ESOL
LogS: -1.88
Solubility(mg/ml): 3.290000
Solubility(mol/l): 0.013200
Class: Very soluble

Ali
LogS: -1.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.040300
Class: Very soluble

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.54
83376411

[NH3+][C@H](c1nnc(o1)Cc1ccccc1)CC(=O)[O-]
Physiochemical Properties
Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 62.13
TPSA: 106.69

Lipophilicity
ILOGP: 1.64
XLOGP3: -2.15
WLOGP: -1.24

MLOGP:-3.18
Silicos ITLogP: 1.27
Consensus LogP:-0.73

Water solubility
ESOL
LogS: -0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.723000
Class: Very soluble

Ali
LogS: 0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.750000
Class: Highly soluble

SilicosIT
LogS: -3.26
Solubility(mg/ml): 0.135000
Solubility(mol/l): 0.000547
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: -9.33
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: 3.08
82740589

N#Cc1ccc2c(c1)nc([nH]2)NCCC(=O)[O-]
Physiochemical Properties
Formula: C11H9N4O2
Mol.Weight: 229.21
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 59.56
TPSA: 104.63

Lipophilicity
ILOGP: 0.33
XLOGP3: 1.84
WLOGP: -0.20

MLOGP:0.18
Silicos ITLogP: 1.25
Consensus LogP:0.68

Water solubility
ESOL
LogS: -2.55
Solubility(mg/ml): 0.649000
Solubility(mol/l): 0.002830
Class: Soluble

Ali
LogS: -3.66
Solubility(mg/ml): 0.050400
Solubility(mol/l): 0.000220
Class: Soluble

SilicosIT
LogS: -3.24
Solubility(mg/ml): 0.132000
Solubility(mol/l): 0.000575
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96
34120626

O=C([C@H]([C@H](C(=O)[O-])O)O)Nc1ccccc1C
Physiochemical Properties
Formula: C11H12NO5
Mol.Weight: 238.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 3
MR: 57.49
TPSA: 109.69

Lipophilicity
ILOGP: 0.82
XLOGP3: -0.27
WLOGP: -1.79

MLOGP:-0.21
Silicos ITLogP: 0.01
Consensus LogP:-0.29

Water solubility
ESOL
LogS: -1.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.083600
Class: Very soluble

Ali
LogS: -1.57
Solubility(mg/ml): 6.350000
Solubility(mol/l): 0.026600
Class: Very soluble

SilicosIT
LogS: -1.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.077100
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.94
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.47
45946835

[O-]c1nc(Oc2ccc(cc2)C(=O)O)nc(c1)C
Physiochemical Properties
Formula: C12H9N2O4
Mol.Weight: 245.21
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 6
H-bond donors: 1
MR: 60.61
TPSA: 95.37

Lipophilicity
ILOGP: 2.07
XLOGP3: 1.97
WLOGP: 2.42

MLOGP:0.73
Silicos ITLogP: 1.35
Consensus LogP:1.71

Water solubility
ESOL
LogS: -2.90
Solubility(mg/ml): 0.311000
Solubility(mol/l): 0.001270
Class: Soluble

Ali
LogS: -3.60
Solubility(mg/ml): 0.061800
Solubility(mol/l): 0.000252
Class: Soluble

SilicosIT
LogS: -3.10
Solubility(mg/ml): 0.194000
Solubility(mol/l): 0.000791
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: -6.40
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
76172087

C[NH2+][C@@H](c1scc(n1)c1ccccn1)C(=O)[O-]
Physiochemical Properties
Formula: C11H11N3O2S
Mol.Weight: 249.29
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 63.81
TPSA: 110.76

Lipophilicity
ILOGP: 1.86
XLOGP3: -1.50
WLOGP: -1.14

MLOGP:-4.27
Silicos ITLogP: 2.23
Consensus LogP:-0.56

Water solubility
ESOL
LogS: -0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.221000
Class: Very soluble

Ali
LogS: -0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.478000
Class: Very soluble

SilicosIT
LogS: -3.31
Solubility(mg/ml): 0.123000
Solubility(mol/l): 0.000494
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.89
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: 3.29
83376945

[NH3+]CC[C@H](C(=O)NCc1ccc2c(c1)cc[nH]2)O
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 4
MR: 70.62
TPSA: 92.76

Lipophilicity
ILOGP: 1.34
XLOGP3: -0.04
WLOGP: -0.37

MLOGP:-3.81
Silicos ITLogP: 1.49
Consensus LogP:-0.28

Water solubility
ESOL
LogS: -1.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.047000
Class: Very soluble

Ali
LogS: -1.46
Solubility(mg/ml): 8.660000
Solubility(mol/l): 0.034900
Class: Very soluble

SilicosIT
LogS: -3.62
Solubility(mg/ml): 0.059700
Solubility(mol/l): 0.000240
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.84
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: 2.09
57534982

[O-]C(=O)C[C@H](COc1cccc2c1cccc2)[NH3+]
Physiochemical Properties
Formula: C14H15NO3
Mol.Weight: 245.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 68.66
TPSA: 77.00

Lipophilicity
ILOGP: 1.80
XLOGP3: -0.47
WLOGP: -0.03

MLOGP:-1.96
Silicos ITLogP: 1.92
Consensus LogP:0.25

Water solubility
ESOL
LogS: -1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.071500
Class: Very soluble

Ali
LogS: -0.68
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.209000
Class: Very soluble

SilicosIT
LogS: -3.69
Solubility(mg/ml): 0.049800
Solubility(mol/l): 0.000203
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
83330854

[O-]C(=O)C[C@H](c1cn(c2c1c(C)ccc2)C)[NH3+]
Physiochemical Properties
Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 66.54
TPSA: 72.70

Lipophilicity
ILOGP: 1.69
XLOGP3: -1.52
WLOGP: -0.41

MLOGP:-2.58
Silicos ITLogP: 1.48
Consensus LogP:-0.27

Water solubility
ESOL
LogS: -0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.305000
Class: Very soluble

Ali
LogS: 0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.160000
Class: Highly soluble

SilicosIT
LogS: -2.71
Solubility(mg/ml): 0.455000
Solubility(mol/l): 0.001960
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: -8.80
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.50
37789038

O=C(Nc1cccc2c1cn[nH]2)CCC(=O)[O-]
Physiochemical Properties
Formula: C11H10N3O3
Mol.Weight: 232.22
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 59.85
TPSA: 97.91

Lipophilicity
ILOGP: 0.42
XLOGP3: 0.16
WLOGP: -0.16

MLOGP:0.32
Silicos ITLogP: 1.15
Consensus LogP:0.38

Water solubility
ESOL
LogS: -1.44
Solubility(mg/ml): 8.390000
Solubility(mol/l): 0.036100
Class: Very soluble

Ali
LogS: -1.77
Solubility(mg/ml): 3.910000
Solubility(mol/l): 0.016900
Class: Very soluble

SilicosIT
LogS: -3.10
Solubility(mg/ml): 0.184000
Solubility(mol/l): 0.000791
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: -7.60
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.66
38017794

CC[NH+](Cc1cn2c([nH+]1)ccc(c2)C)CC(=O)[O-]
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 69.23
TPSA: 63.12

Lipophilicity
ILOGP: 2.36
XLOGP3: -0.32
WLOGP: -1.94

MLOGP:-3.00
Silicos ITLogP: 0.94
Consensus LogP:-0.39

Water solubility
ESOL
LogS: -1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.060600
Class: Very soluble

Ali
LogS: -0.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.285000
Class: Very soluble

SilicosIT
LogS: -2.79
Solubility(mg/ml): 0.403000
Solubility(mol/l): 0.001620
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: -8.04
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: 2.31
83376390

N#Cc1ccccc1CNC(=O)C[C@H](C(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 62.15
TPSA: 120.66

Lipophilicity
ILOGP: 1.03
XLOGP3: -2.90
WLOGP: -2.23

MLOGP:-3.96
Silicos ITLogP: 0.46
Consensus LogP:-1.52

Water solubility
ESOL
LogS: 0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.010000
Class: Highly soluble

Ali
LogS: 0.92
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.400000
Class: Highly soluble

SilicosIT
LogS: -2.36
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004340
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.87
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.23
19425624

CC(=O)NCC(=O)Nc1ccc(cc1)CC(=O)[O-]
Physiochemical Properties
Formula: C12H13N2O4
Mol.Weight: 249.24
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 7
H-bond acceptors: 4
H-bond donors: 2
MR: 62.97
TPSA: 98.33

Lipophilicity
ILOGP: 0.98
XLOGP3: -0.57
WLOGP: -1.14

MLOGP:0.40
Silicos ITLogP: 0.72
Consensus LogP:0.08

Water solubility
ESOL
LogS: -0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.155000
Class: Very soluble

Ali
LogS: -1.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.094500
Class: Very soluble

SilicosIT
LogS: -2.97
Solubility(mg/ml): 0.265000
Solubility(mol/l): 0.001060
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.23
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.62
35122495

[O-]C(=O)CCC(=O)Nc1cccc(c1F)Cl
Physiochemical Properties
Formula: C10H8ClFNO3
Mol.Weight: 244.63
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 55.17
TPSA: 69.23

Lipophilicity
ILOGP: 1.67
XLOGP3: 1.26
WLOGP: 1.18

MLOGP:2.11
Silicos ITLogP: 2.13
Consensus LogP:1.67

Water solubility
ESOL
LogS: -2.10
Solubility(mg/ml): 1.950000
Solubility(mol/l): 0.007980
Class: Soluble

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

SilicosIT
LogS: -3.48
Solubility(mg/ml): 0.080400
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: -6.90
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.69
77398708

[O-]C(=O)[C@@H](Cc1ccc2c(c1)nc([nH]2)C1CC1)[NH3+]
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 66.93
TPSA: 96.45

Lipophilicity
ILOGP: 1.06
XLOGP3: -1.27
WLOGP: -0.72

MLOGP:-2.73
Silicos ITLogP: 2.00
Consensus LogP:-0.33

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

Ali
LogS: -0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.551000
Class: Very soluble

SilicosIT
LogS: -2.98
Solubility(mg/ml): 0.254000
Solubility(mol/l): 0.001040
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: -8.70
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: 2.43
37794153

[O-]C(=O)CCC(=O)Nc1cccc(c1C)C(=O)N
Physiochemical Properties
Formula: C12H13N2O4
Mol.Weight: 249.24
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 63.26
TPSA: 112.32

Lipophilicity
ILOGP: 1.16
XLOGP3: -0.23
WLOGP: -0.63

MLOGP:0.66
Silicos ITLogP: 0.78
Consensus LogP:0.35

Water solubility
ESOL
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.081100
Class: Very soluble

Ali
LogS: -1.67
Solubility(mg/ml): 5.310000
Solubility(mol/l): 0.021300
Class: Very soluble

SilicosIT
LogS: -2.56
Solubility(mg/ml): 0.680000
Solubility(mol/l): 0.002730
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: -7.98
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.75
83359672

OC[C@H](C(=O)NCc1ccc2c(c1)cc[nH]2)[NH3+]
Physiochemical Properties
Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 4
MR: 65.81
TPSA: 92.76

Lipophilicity
ILOGP: 1.21
XLOGP3: -0.40
WLOGP: -0.77

MLOGP:-4.08
Silicos ITLogP: 1.11
Consensus LogP:-0.59

Water solubility
ESOL
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.079000
Class: Very soluble

Ali
LogS: -1.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.082400
Class: Very soluble

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000610
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: 2.00
57535487

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

Lipophilicity
ILOGP: 1.45
XLOGP3: -1.77
WLOGP: -0.64

MLOGP:-3.18
Silicos ITLogP: 1.38
Consensus LogP:-0.55

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
57956201

[O-]C(=O)[C@@H](CC(=O)c1ccc2c(c1)CCCC2)[NH3+]
Physiochemical Properties
Formula: C14H17NO3
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.48
TPSA: 84.84

Lipophilicity
ILOGP: 1.51
XLOGP3: -0.67
WLOGP: -0.50

MLOGP:-2.50
Silicos ITLogP: 2.27
Consensus LogP:0.02

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

Ali
LogS: -0.64
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.230000
Class: Very soluble

SilicosIT
LogS: -2.93
Solubility(mg/ml): 0.291000
Solubility(mol/l): 0.001180
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.28
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
83336100

[O-]C(=O)[C@@H](c1c[nH]c2c1nc(OC)cn2)C[NH3+]
Physiochemical Properties
Formula: C10H12N4O3
Mol.Weight: 236.23
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 58.76
TPSA: 118.57

Lipophilicity
ILOGP: 0.74
XLOGP3: -3.09
WLOGP: -1.96

MLOGP:-4.52
Silicos ITLogP: 0.52
Consensus LogP:-1.66

Water solubility
ESOL
LogS: 0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.270000
Class: Highly soluble

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

SilicosIT
LogS: -2.14
Solubility(mg/ml): 1.700000
Solubility(mol/l): 0.007210
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: -9.93
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: 2.92
40550323

N#Cc1ccccc1NC(=O)N[C@@H](C(=O)[O-])C
Physiochemical Properties
Formula: C11H10N3O3
Mol.Weight: 232.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 58.10
TPSA: 105.05

Lipophilicity
ILOGP: 1.43
XLOGP3: 0.39
WLOGP: -0.37

MLOGP:0.52
Silicos ITLogP: 0.14
Consensus LogP:0.42

Water solubility
ESOL
LogS: -1.46
Solubility(mg/ml): 8.110000
Solubility(mol/l): 0.034900
Class: Very soluble

Ali
LogS: -2.16
Solubility(mg/ml): 1.600000
Solubility(mol/l): 0.006890
Class: Soluble

SilicosIT
LogS: -2.35
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004440
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: -7.44
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: 2.40
71533936

CN(c1ncnc(c1)C(=O)[O-])c1ccccc1
Physiochemical Properties
Formula: C12H10N3O2
Mol.Weight: 228.23
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 61.49
TPSA: 69.15

Lipophilicity
ILOGP: 1.61
XLOGP3: 2.08
WLOGP: 0.61

MLOGP:1.27
Silicos ITLogP: 0.94
Consensus LogP:1.30

Water solubility
ESOL
LogS: -2.89
Solubility(mg/ml): 0.294000
Solubility(mol/l): 0.001290
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.157000
Solubility(mol/l): 0.000689
Class: Soluble

SilicosIT
LogS: -3.27
Solubility(mg/ml): 0.121000
Solubility(mol/l): 0.000532
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: -6.22
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: 2.20
72416560

[O-]C(=O)C[C@H]1NC(=NC1=O)Nc1ccccc1
Physiochemical Properties
Formula: C11H10N3O3
Mol.Weight: 232.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 66.62
TPSA: 93.62

Lipophilicity
ILOGP: 1.20
XLOGP3: 0.12
WLOGP: -1.86

MLOGP:0.13
Silicos ITLogP: 0.80
Consensus LogP:0.08

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

Ali
LogS: -1.64
Solubility(mg/ml): 5.300000
Solubility(mol/l): 0.022800
Class: Very soluble

SilicosIT
LogS: -2.81
Solubility(mg/ml): 0.361000
Solubility(mol/l): 0.001560
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.63
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: 3.22
82547862

[O-]C(=O)[C@H]1COC(=O)N1Cc1cccc(c1)C
Physiochemical Properties
Formula: C12H12NO4
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 61.80
TPSA: 69.67

Lipophilicity
ILOGP: 1.57
XLOGP3: 1.39
WLOGP: -0.47

MLOGP:1.04
Silicos ITLogP: 1.16
Consensus LogP:0.94

Water solubility
ESOL
LogS: -2.23
Solubility(mg/ml): 1.380000
Solubility(mol/l): 0.005870
Class: Soluble

Ali
LogS: -2.46
Solubility(mg/ml): 0.818000
Solubility(mol/l): 0.003490
Class: Soluble

SilicosIT
LogS: -2.14
Solubility(mg/ml): 1.710000
Solubility(mol/l): 0.007310
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.74
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.62
35137614

O=C(CCc1c[nH]c2c1cccc2)NCC(=O)N
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.23
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 68.40
TPSA: 87.98

Lipophilicity
ILOGP: 0.81
XLOGP3: 0.45
WLOGP: 0.70

MLOGP:0.20
Silicos ITLogP: 1.81
Consensus LogP:0.79

Water solubility
ESOL
LogS: -1.62
Solubility(mg/ml): 5.910000
Solubility(mol/l): 0.024100
Class: Very soluble

Ali
LogS: -1.87
Solubility(mg/ml): 3.340000
Solubility(mol/l): 0.013600
Class: Very soluble

SilicosIT
LogS: -4.09
Solubility(mg/ml): 0.019800
Solubility(mol/l): 0.000081
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: -7.48
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: 1.76
97405789

OCCNC(=O)c1cnc2c(c1[O-])ccc(n2)C
Physiochemical Properties
Formula: C12H12N3O3
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 63.60
TPSA: 98.17

Lipophilicity
ILOGP: 1.68
XLOGP3: 0.64
WLOGP: 0.80

MLOGP:-0.04
Silicos ITLogP: 1.19
Consensus LogP:0.85

Water solubility
ESOL
LogS: -1.92
Solubility(mg/ml): 2.980000
Solubility(mol/l): 0.012100
Class: Very soluble

Ali
LogS: -2.28
Solubility(mg/ml): 1.300000
Solubility(mol/l): 0.005290
Class: Soluble

SilicosIT
LogS: -3.38
Solubility(mg/ml): 0.102000
Solubility(mol/l): 0.000415
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.89
82311110

OCc1ccccc1Sc1ccc(c(c1)O)N
Physiochemical Properties
Formula: C13H13NO2S
Mol.Weight: 247.31
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 69.56
TPSA: 91.78

Lipophilicity
ILOGP: 1.85
XLOGP3: 2.07
WLOGP: 2.47

MLOGP:2.34
Silicos ITLogP: 2.23
Consensus LogP:2.19

Water solubility
ESOL
LogS: -3.00
Solubility(mg/ml): 0.246000
Solubility(mol/l): 0.000996
Class: Soluble

Ali
LogS: -3.63
Solubility(mg/ml): 0.058400
Solubility(mol/l): 0.000236
Class: Soluble

SilicosIT
LogS: -3.93
Solubility(mg/ml): 0.029300
Solubility(mol/l): 0.000118
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.22
83335336

[O-]C(=O)[C@@H](Cc1cccc([nH+]1)N1CCCC1)[NH3+]
Physiochemical Properties
Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 68.15
TPSA: 85.15

Lipophilicity
ILOGP: 1.68
XLOGP3: -1.50
WLOGP: -2.38

MLOGP:-3.10
Silicos ITLogP: 0.81
Consensus LogP:-0.90

Water solubility
ESOL
LogS: -0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.439000
Class: Very soluble

Ali
LogS: 0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.650000
Class: Highly soluble

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.680000
Solubility(mol/l): 0.011300
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: -8.81
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.70
82549114

COc1ccccc1NC(=O)[C@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C11H14N2O4
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 60.66
TPSA: 106.10

Lipophilicity
ILOGP: 0.82
XLOGP3: -2.59
WLOGP: -1.81

MLOGP:-3.62
Silicos ITLogP: 0.09
Consensus LogP:-1.42

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
83359673

OC[C@H](C(=O)NCc1ccc2c(c1)[nH]cc2)[NH3+]
Physiochemical Properties
Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 4
MR: 65.81
TPSA: 92.76

Lipophilicity
ILOGP: 1.16
XLOGP3: -0.40
WLOGP: -0.77

MLOGP:-4.08
Silicos ITLogP: 1.11
Consensus LogP:-0.60

Water solubility
ESOL
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.079000
Class: Very soluble

Ali
LogS: -1.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.082400
Class: Very soluble

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000610
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: 2.06
75753338

[O-]C(=O)CCc1ncc([nH]1)c1cccc(c1)Cl
Physiochemical Properties
Formula: C12H10ClN2O2
Mol.Weight: 249.67
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 63.44
TPSA: 68.81

Lipophilicity
ILOGP: 1.71
XLOGP3: 2.14
WLOGP: 1.41

MLOGP:1.47
Silicos ITLogP: 3.23
Consensus LogP:1.99

Water solubility
ESOL
LogS: -2.95
Solubility(mg/ml): 0.279000
Solubility(mol/l): 0.001120
Class: Soluble

Ali
LogS: -3.22
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000607
Class: Soluble

SilicosIT
LogS: -4.56
Solubility(mg/ml): 0.006920
Solubility(mol/l): 0.000028
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.30
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.23
83382290

[O-]C(=O)CCc1csc(n1)c1c[nH+]cc(c1)[O-]
Physiochemical Properties
Formula: C11H9N2O3S
Mol.Weight: 249.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 60.78
TPSA: 118.46

Lipophilicity
ILOGP: 1.30
XLOGP3: 0.98
WLOGP: 0.45

MLOGP:-0.05
Silicos ITLogP: 2.70
Consensus LogP:1.08

Water solubility
ESOL
LogS: -2.22
Solubility(mg/ml): 1.510000
Solubility(mol/l): 0.006060
Class: Soluble

Ali
LogS: -3.06
Solubility(mg/ml): 0.219000
Solubility(mol/l): 0.000879
Class: Soluble

SilicosIT
LogS: -3.05
Solubility(mg/ml): 0.221000
Solubility(mol/l): 0.000885
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.12
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: 2.57
83369367

C#CC[C@@H](C(=O)NCc1cccc2c1[nH]cc2)[NH3+]
Physiochemical Properties
Formula: C14H16N3O
Mol.Weight: 242.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.21
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 3
MR: 72.43
TPSA: 72.53

Lipophilicity
ILOGP: 2.21
XLOGP3: 0.86
WLOGP: 0.35

MLOGP:-2.80
Silicos ITLogP: 2.30
Consensus LogP:0.58

Water solubility
ESOL
LogS: -1.92
Solubility(mg/ml): 2.890000
Solubility(mol/l): 0.011900
Class: Very soluble

Ali
LogS: -1.97
Solubility(mg/ml): 2.620000
Solubility(mol/l): 0.010800
Class: Very soluble

SilicosIT
LogS: -3.87
Solubility(mg/ml): 0.032500
Solubility(mol/l): 0.000134
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: 1
Leadlikeness: 1
Synthetic Accessibility: 2.33
19845137

Fc1ccc(c(c1)F)Nc1nccc(c1)C(=O)[O-]
Physiochemical Properties
Formula: C12H7F2N2O2
Mol.Weight: 249.19
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 58.71
TPSA: 65.05

Lipophilicity
ILOGP: 1.77
XLOGP3: 2.45
WLOGP: 2.31

MLOGP:1.13
Silicos ITLogP: 2.40
Consensus LogP:2.01

Water solubility
ESOL
LogS: -3.22
Solubility(mg/ml): 0.149000
Solubility(mol/l): 0.000597
Class: Soluble

Ali
LogS: -3.46
Solubility(mg/ml): 0.086500
Solubility(mol/l): 0.000347
Class: Soluble

SilicosIT
LogS: -4.53
Solubility(mg/ml): 0.007340
Solubility(mol/l): 0.000029
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: -6.08
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: 2.31
77422618

O=C([C@@H]1CCCN1)OCc1ccc(cc1)N(C)C
Physiochemical Properties
Formula: C14H20N2O2
Mol.Weight: 248.32
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 75.54
TPSA: 41.57

Lipophilicity
ILOGP: 2.76
XLOGP3: 1.86
WLOGP: 1.02

MLOGP:1.54
Silicos ITLogP: 1.82
Consensus LogP:1.80

Water solubility
ESOL
LogS: -2.47
Solubility(mg/ml): 0.845000
Solubility(mol/l): 0.003400
Class: Soluble

Ali
LogS: -2.35
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004420
Class: Soluble

SilicosIT
LogS: -3.54
Solubility(mg/ml): 0.071900
Solubility(mol/l): 0.000290
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.49
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: 2.53
82554468

CCc1ccc(cc1)CN1C(=O)OC[C@@H]1C(=O)[O-]
Physiochemical Properties
Formula: C13H14NO4
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 66.61
TPSA: 69.67

Lipophilicity
ILOGP: 1.76
XLOGP3: 1.82
WLOGP: -0.21

MLOGP:1.31
Silicos ITLogP: 1.52
Consensus LogP:1.24

Water solubility
ESOL
LogS: -2.51
Solubility(mg/ml): 0.770000
Solubility(mol/l): 0.003100
Class: Soluble

Ali
LogS: -2.90
Solubility(mg/ml): 0.310000
Solubility(mol/l): 0.001250
Class: Soluble

SilicosIT
LogS: -2.54
Solubility(mg/ml): 0.718000
Solubility(mol/l): 0.002890
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.52
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.65
96963784

[O-]C(=O)[C@H](Cc1c[nH]c2c1cc(cc2)N(C)C)[NH3+]
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.88
TPSA: 86.80

Lipophilicity
ILOGP: 1.28
XLOGP3: -0.69
WLOGP: -0.86

MLOGP:-3.14
Silicos ITLogP: 1.18
Consensus LogP:-0.45

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

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

SilicosIT
LogS: -2.87
Solubility(mg/ml): 0.335000
Solubility(mol/l): 0.001360
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: 0
Leadlikeness: 1
Synthetic Accessibility: 2.45
76135563

[O-]C(=O)[C@@H](c1scc(n1)c1ccccn1)[NH3+]
Physiochemical Properties
Formula: C10H9N3O2S
Mol.Weight: 235.26
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 58.91
TPSA: 121.79

Lipophilicity
ILOGP: 1.01
XLOGP3: -2.01
WLOGP: -1.09

MLOGP:-4.56
Silicos ITLogP: 1.81
Consensus LogP:-0.97

Water solubility
ESOL
LogS: -0.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.454000
Class: Very soluble

Ali
LogS: -0.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.948000
Class: Very soluble

SilicosIT
LogS: -2.51
Solubility(mg/ml): 0.729000
Solubility(mol/l): 0.003100
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: -9.16
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: 3.23
82613017

O=C(Nc1ccc2c(c1)CC(=O)N2)NCC(=O)[O-]
Physiochemical Properties
Formula: C11H10N3O4
Mol.Weight: 248.21
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 63.87
TPSA: 110.36

Lipophilicity
ILOGP: 0.63
XLOGP3: -0.63
WLOGP: -1.71

MLOGP:0.00
Silicos ITLogP: -0.11
Consensus LogP:-0.36

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

Ali
LogS: -1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.061000
Class: Very soluble

SilicosIT
LogS: -2.73
Solubility(mg/ml): 0.468000
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: -8.26
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97
76161004

[O-]C(=O)[C@H](Cc1scc(n1)c1ccccc1)[NH3+]
Physiochemical Properties
Formula: C12H12N2O2S
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 65.92
TPSA: 108.90

Lipophilicity
ILOGP: 1.56
XLOGP3: -0.43
WLOGP: -0.29

MLOGP:-3.16
Silicos ITLogP: 2.69
Consensus LogP:0.07

Water solubility
ESOL
LogS: -1.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.047500
Class: Very soluble

Ali
LogS: -1.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.040600
Class: Very soluble

SilicosIT
LogS: -3.29
Solubility(mg/ml): 0.129000
Solubility(mol/l): 0.000519
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: -8.12
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.11
76211445

[O-]C(=O)C[C@H](c1ccc2c(c1)[nH]c(n2)C(C)C)C
Physiochemical Properties
Formula: C14H17N2O2
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 69.89
TPSA: 68.81

Lipophilicity
ILOGP: 1.78
XLOGP3: 2.74
WLOGP: 1.93

MLOGP:2.04
Silicos ITLogP: 3.28
Consensus LogP:2.35

Water solubility
ESOL
LogS: -3.19
Solubility(mg/ml): 0.157000
Solubility(mol/l): 0.000641
Class: Soluble

Ali
LogS: -3.84
Solubility(mg/ml): 0.035500
Solubility(mol/l): 0.000145
Class: Soluble

SilicosIT
LogS: -3.95
Solubility(mg/ml): 0.027300
Solubility(mol/l): 0.000111
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.85
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42
33507721

Oc1cccc(c1)Nc1nc(c(s1)C(=O)[O-])C
Physiochemical Properties
Formula: C11H9N2O3S
Mol.Weight: 249.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 63.66
TPSA: 113.52

Lipophilicity
ILOGP: 1.51
XLOGP3: 2.73
WLOGP: 1.26

MLOGP:0.89
Silicos ITLogP: 2.22
Consensus LogP:1.72

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

Ali
LogS: -4.77
Solubility(mg/ml): 0.004250
Solubility(mol/l): 0.000017
Class: Moderately soluble

SilicosIT
LogS: -3.06
Solubility(mg/ml): 0.220000
Solubility(mol/l): 0.000881
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.88
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: 2.62
83076028

[O-]C(=O)[C@@H](c1c[nH]c2c1c(C)c(C)cc2)C[NH3+]
Physiochemical Properties
Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 66.61
TPSA: 83.56

Lipophilicity
ILOGP: 1.27
XLOGP3: -0.95
WLOGP: -0.14

MLOGP:-2.58
Silicos ITLogP: 2.52
Consensus LogP:0.03

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

Ali
LogS: -0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.478000
Class: Very soluble

SilicosIT
LogS: -3.53
Solubility(mg/ml): 0.068100
Solubility(mol/l): 0.000293
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: -8.39
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.45
54071056

[NH3+][C@H](C(=O)N([C@H](C(=O)[O-])C)C)Cc1ccccc1
Physiochemical Properties
Formula: C13H18N2O3
Mol.Weight: 250.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 67.14
TPSA: 88.08

Lipophilicity
ILOGP: 1.92
XLOGP3: -1.48
WLOGP: -1.56

MLOGP:-2.79
Silicos ITLogP: 0.55
Consensus LogP:-0.67

Water solubility
ESOL
LogS: -0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.490000
Class: Very soluble

Ali
LogS: 0.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.360000
Class: Highly soluble

SilicosIT
LogS: -1.98
Solubility(mg/ml): 2.630000
Solubility(mol/l): 0.010500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.88
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.39
82302225

C[C@@H](c1ccccc1)NC(=O)[C@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 62.24
TPSA: 96.87

Lipophilicity
ILOGP: 1.03
XLOGP3: -2.22
WLOGP: -1.71

MLOGP:-3.07
Silicos ITLogP: 0.61
Consensus LogP:-1.07

Water solubility
ESOL
LogS: 0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.690000
Class: Highly soluble

Ali
LogS: 0.72
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.230000
Class: Highly soluble

SilicosIT
LogS: -2.31
Solubility(mg/ml): 1.160000
Solubility(mol/l): 0.004910
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: -9.32
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: 2.22
40176324

CC(=O)c1c[nH]c2c(c1=O)ccc1c2cccc1
Physiochemical Properties
Formula: C15H11NO2
Mol.Weight: 237.25
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.07
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 72.27
TPSA: 49.93

Lipophilicity
ILOGP: 1.53
XLOGP3: 2.70
WLOGP: 2.88

MLOGP:1.36
Silicos ITLogP: 3.97
Consensus LogP:2.49

Water solubility
ESOL
LogS: -3.52
Solubility(mg/ml): 0.071400
Solubility(mol/l): 0.000301
Class: Soluble

Ali
LogS: -3.40
Solubility(mg/ml): 0.094100
Solubility(mol/l): 0.000397
Class: Soluble

SilicosIT
LogS: -5.63
Solubility(mg/ml): 0.000561
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.83
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.70
71571470

Clc1ccccc1Nc1ncnc(c1)C(=O)[O-]
Physiochemical Properties
Formula: C11H7ClN3O2
Mol.Weight: 248.65
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 61.60
TPSA: 77.94

Lipophilicity
ILOGP: 1.53
XLOGP3: 2.57
WLOGP: 1.24

MLOGP:1.54
Silicos ITLogP: 1.67
Consensus LogP:1.71

Water solubility
ESOL
LogS: -3.33
Solubility(mg/ml): 0.118000
Solubility(mol/l): 0.000473
Class: Soluble

Ali
LogS: -3.85
Solubility(mg/ml): 0.034700
Solubility(mol/l): 0.000140
Class: Soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.99
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
90019929

CNC(=O)NCC(=O)N=c1[nH]c2c([nH]1)cccc2
Physiochemical Properties
Formula: C11H13N5O2
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 4
MR: 64.89
TPSA: 102.14

Lipophilicity
ILOGP: 1.61
XLOGP3: -0.20
WLOGP: -0.15

MLOGP:0.66
Silicos ITLogP: 1.31
Consensus LogP:0.65

Water solubility
ESOL
LogS: -1.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.051600
Class: Very soluble

Ali
LogS: -1.49
Solubility(mg/ml): 8.030000
Solubility(mol/l): 0.032500
Class: Very soluble

SilicosIT
LogS: -3.76
Solubility(mg/ml): 0.042800
Solubility(mol/l): 0.000173
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
8652428

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

Lipophilicity
ILOGP: 0.44
XLOGP3: 0.93
WLOGP: 1.70

MLOGP:1.39
Silicos ITLogP: 2.28
Consensus LogP:1.35

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
59644339

[NH3+][C@H](C(=O)N(Cc1ccccc1)C)CC(=O)[O-]
Physiochemical Properties
Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 62.33
TPSA: 88.08

Lipophilicity
ILOGP: 1.30
XLOGP3: -2.44
WLOGP: -1.76

MLOGP:-3.07
Silicos ITLogP: 0.33
Consensus LogP:-1.13

Water solubility
ESOL
LogS: 0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.330000
Class: Highly soluble

Ali
LogS: 1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.650000
Solubility(mol/l): 0.011200
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.47
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.95
82298972

[O-]C(=O)[C@@H]([C@H](c1cn(c2c1cccc2)C)C)[NH3+]
Physiochemical Properties
Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 66.38
TPSA: 72.70

Lipophilicity
ILOGP: 1.79
XLOGP3: -1.00
WLOGP: -0.36

MLOGP:-2.58
Silicos ITLogP: 1.18
Consensus LogP:-0.19

Water solubility
ESOL
LogS: -0.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.143000
Class: Very soluble

Ali
LogS: -0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.912000
Class: Very soluble

SilicosIT
LogS: -2.35
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004450
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: -8.43
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66
83035559

O=C1C[C@H]([C@@H](N1)c1cnc(nn1)C)C(=O)[O-]
Physiochemical Properties
Formula: C9H9N4O3
Mol.Weight: 221.19
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.44
Rotatable bonds: 2
H-bond acceptors: 6
H-bond donors: 1
MR: 53.62
TPSA: 107.90

Lipophilicity
ILOGP: 0.73
XLOGP3: -1.98
WLOGP: -2.60

MLOGP:-1.04
Silicos ITLogP: 0.02
Consensus LogP:-0.97

Water solubility
ESOL
LogS: -0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.777000
Class: Very soluble

Ali
LogS: 0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.730000
Class: Highly soluble

SilicosIT
LogS: -1.64
Solubility(mg/ml): 5.100000
Solubility(mol/l): 0.023100
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: -9.06
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.17
57953797

[O-]C(=O)[C@@H](CC(=O)c1ccc2c(c1)CCC2)[NH3+]
Physiochemical Properties
Formula: C13H15NO3
Mol.Weight: 233.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 62.67
TPSA: 84.84

Lipophilicity
ILOGP: 1.32
XLOGP3: -1.22
WLOGP: -0.89

MLOGP:-2.76
Silicos ITLogP: 2.01
Consensus LogP:-0.31

Water solubility
ESOL
LogS: -0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.306000
Class: Very soluble

Ali
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.857000
Class: Very soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.521000
Solubility(mol/l): 0.002230
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: -8.59
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: 2.29
57535488

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
333115

[O-]C(=O)CCC(=O)Oc1ccc2c(c1)cccc2
Physiochemical Properties
Formula: C14H11O4
Mol.Weight: 243.23
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.14
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 0
MR: 64.89
TPSA: 66.43

Lipophilicity
ILOGP: 1.89
XLOGP3: 2.16
WLOGP: 1.28

MLOGP:2.46
Silicos ITLogP: 2.48
Consensus LogP:2.05

Water solubility
ESOL
LogS: -2.79
Solubility(mg/ml): 0.395000
Solubility(mol/l): 0.001620
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.158000
Solubility(mol/l): 0.000649
Class: Soluble

SilicosIT
LogS: -3.95
Solubility(mg/ml): 0.027200
Solubility(mol/l): 0.000112
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.25
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.98
77056258

[O-]C(=O)c1cnoc1Cn1cnc2c1cccc2
Physiochemical Properties
Formula: C12H8N3O3
Mol.Weight: 242.21
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 0
MR: 60.56
TPSA: 83.98

Lipophilicity
ILOGP: 1.26
XLOGP3: 1.04
WLOGP: 0.44

MLOGP:0.75
Silicos ITLogP: 1.10
Consensus LogP:0.92

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 1.020000
Solubility(mol/l): 0.004220
Class: Soluble

Ali
LogS: -2.39
Solubility(mg/ml): 0.978000
Solubility(mol/l): 0.004040
Class: Soluble

SilicosIT
LogS: -3.23
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000590
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.04
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
77365300

O=C(Nc1c[nH]c2c1cccc2)NCC(=O)[O-]
Physiochemical Properties
Formula: C11H10N3O3
Mol.Weight: 232.22
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.09
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 60.44
TPSA: 97.05

Lipophilicity
ILOGP: 0.62
XLOGP3: 0.65
WLOGP: -0.15

MLOGP:0.32
Silicos ITLogP: 0.54
Consensus LogP:0.40

Water solubility
ESOL
LogS: -1.75
Solubility(mg/ml): 4.120000
Solubility(mol/l): 0.017700
Class: Very soluble

Ali
LogS: -2.26
Solubility(mg/ml): 1.270000
Solubility(mol/l): 0.005450
Class: Soluble

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.175000
Solubility(mol/l): 0.000755
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: -7.26
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09
8581782

COc1ccc(cc1)Nc1nc(C)cc(=O)[nH]1
Physiochemical Properties
Formula: C12H13N3O2
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 65.86
TPSA: 67.01

Lipophilicity
ILOGP: 1.73
XLOGP3: 1.01
WLOGP: 1.83

MLOGP:1.27
Silicos ITLogP: 2.26
Consensus LogP:1.62

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

Ali
LogS: -2.01
Solubility(mg/ml): 2.280000
Solubility(mol/l): 0.009850
Class: Soluble

SilicosIT
LogS: -4.65
Solubility(mg/ml): 0.005170
Solubility(mol/l): 0.000022
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13
48935580

COCc1ccccc1NC(=O)c1n[nH]nc1
Physiochemical Properties
Formula: C11H12N4O2
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 61.45
TPSA: 79.90

Lipophilicity
ILOGP: 0.76
XLOGP3: 0.42
WLOGP: 0.86

MLOGP:0.36
Silicos ITLogP: 1.43
Consensus LogP:0.77

Water solubility
ESOL
LogS: -1.69
Solubility(mg/ml): 4.710000
Solubility(mol/l): 0.020300
Class: Very soluble

Ali
LogS: -1.66
Solubility(mg/ml): 5.020000
Solubility(mol/l): 0.021600
Class: Very soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.027900
Solubility(mol/l): 0.000120
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.42
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.10
37795973

O=C(Nc1ccc2c(c1)[nH]c(=O)o2)CCC(=O)[O-]
Physiochemical Properties
Formula: C11H9N2O5
Mol.Weight: 249.20
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 60.59
TPSA: 115.23

Lipophilicity
ILOGP: 0.85
XLOGP3: -0.25
WLOGP: -0.60

MLOGP:0.11
Silicos ITLogP: 1.18
Consensus LogP:0.26

Water solubility
ESOL
LogS: -1.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.054000
Class: Very soluble

Ali
LogS: -1.71
Solubility(mg/ml): 4.840000
Solubility(mol/l): 0.019400
Class: Very soluble

SilicosIT
LogS: -3.01
Solubility(mg/ml): 0.243000
Solubility(mol/l): 0.000975
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.00
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
8584678

COc1ccccc1Nc1nc(C)cc(=O)[nH]1
Physiochemical Properties
Formula: C12H13N3O2
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 65.86
TPSA: 67.01

Lipophilicity
ILOGP: 1.99
XLOGP3: 1.01
WLOGP: 1.83

MLOGP:1.27
Silicos ITLogP: 2.26
Consensus LogP:1.67

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

Ali
LogS: -2.01
Solubility(mg/ml): 2.280000
Solubility(mol/l): 0.009850
Class: Soluble

SilicosIT
LogS: -4.65
Solubility(mg/ml): 0.005170
Solubility(mol/l): 0.000022
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18
5625850

Cc1cc(=O)[nH]c(n1)Nc1ccc(cc1)C(=O)C
Physiochemical Properties
Formula: C13H13N3O2
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 69.56
TPSA: 74.85

Lipophilicity
ILOGP: 1.56
XLOGP3: 0.72
WLOGP: 2.02

MLOGP:1.20
Silicos ITLogP: 2.63
Consensus LogP:1.63

Water solubility
ESOL
LogS: -2.10
Solubility(mg/ml): 1.950000
Solubility(mol/l): 0.008000
Class: Soluble

Ali
LogS: -1.87
Solubility(mg/ml): 3.280000
Solubility(mol/l): 0.013500
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.27
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
49836264

[O-]C(=O)[C@H](Cc1scc(n1)c1ccccn1)C
Physiochemical Properties
Formula: C12H11N2O2S
Mol.Weight: 247.29
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 64.56
TPSA: 94.15

Lipophilicity
ILOGP: 2.04
XLOGP3: 1.95
WLOGP: 1.13

MLOGP:0.53
Silicos ITLogP: 3.36
Consensus LogP:1.80

Water solubility
ESOL
LogS: -2.82
Solubility(mg/ml): 0.377000
Solubility(mol/l): 0.001530
Class: Soluble

Ali
LogS: -3.55
Solubility(mg/ml): 0.069400
Solubility(mol/l): 0.000281
Class: Soluble

SilicosIT
LogS: -3.66
Solubility(mg/ml): 0.054200
Solubility(mol/l): 0.000219
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.42
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.28
82547860

[O-]C(=O)[C@H]1COC(=O)N1Cc1ccccc1C
Physiochemical Properties
Formula: C12H12NO4
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 61.80
TPSA: 69.67

Lipophilicity
ILOGP: 1.50
XLOGP3: 1.39
WLOGP: -0.47

MLOGP:1.04
Silicos ITLogP: 1.16
Consensus LogP:0.92

Water solubility
ESOL
LogS: -2.23
Solubility(mg/ml): 1.380000
Solubility(mol/l): 0.005870
Class: Soluble

Ali
LogS: -2.46
Solubility(mg/ml): 0.818000
Solubility(mol/l): 0.003490
Class: Soluble

SilicosIT
LogS: -2.14
Solubility(mg/ml): 1.710000
Solubility(mol/l): 0.007310
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.74
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.62
83363135

[NH3+][C@@H](C(=O)[O-])CC(=O)NCc1ccc(cc1)C
Physiochemical Properties
Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 62.40
TPSA: 96.87

Lipophilicity
ILOGP: 1.36
XLOGP3: -2.26
WLOGP: -1.79

MLOGP:-3.07
Silicos ITLogP: 0.91
Consensus LogP:-0.97

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.98
37788993

COc1cc(C)ccc1NC(=O)CCC(=O)[O-]
Physiochemical Properties
Formula: C12H14NO4
Mol.Weight: 236.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 61.66
TPSA: 78.46

Lipophilicity
ILOGP: 1.96
XLOGP3: 0.87
WLOGP: 0.28

MLOGP:1.15
Silicos ITLogP: 1.60
Consensus LogP:1.17

Water solubility
ESOL
LogS: -1.72
Solubility(mg/ml): 4.520000
Solubility(mol/l): 0.019100
Class: Very soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.870000
Solubility(mol/l): 0.007910
Class: Soluble

SilicosIT
LogS: -3.10
Solubility(mg/ml): 0.186000
Solubility(mol/l): 0.000789
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.12
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.66
41288312

[O-]C(=O)CCNc1ccc(nn1)c1ccccc1
Physiochemical Properties
Formula: C13H12N3O2
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 66.22
TPSA: 77.94

Lipophilicity
ILOGP: 1.69
XLOGP3: 2.23
WLOGP: 0.50

MLOGP:1.42
Silicos ITLogP: 1.74
Consensus LogP:1.52

Water solubility
ESOL
LogS: -2.91
Solubility(mg/ml): 0.298000
Solubility(mol/l): 0.001230
Class: Soluble

Ali
LogS: -3.50
Solubility(mg/ml): 0.076300
Solubility(mol/l): 0.000315
Class: 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: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.19
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
62281319

[O-]C(=O)Cc1cnnn1Cc1ccccc1F
Physiochemical Properties
Formula: C11H9FN3O2
Mol.Weight: 234.21
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 55.33
TPSA: 70.84

Lipophilicity
ILOGP: 1.45
XLOGP3: 0.88
WLOGP: 0.18

MLOGP:1.45
Silicos ITLogP: 1.44
Consensus LogP:1.08

Water solubility
ESOL
LogS: -2.06
Solubility(mg/ml): 2.030000
Solubility(mol/l): 0.008680
Class: Soluble

Ali
LogS: -1.95
Solubility(mg/ml): 2.620000
Solubility(mol/l): 0.011200
Class: Very soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.222000
Solubility(mol/l): 0.000946
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: -7.10
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
74322097

[O-]C(=O)C[NH+]([C@@H](c1nc2c([nH]1)cc(cc2)C)C)C
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 69.24
TPSA: 73.25

Lipophilicity
ILOGP: 1.65
XLOGP3: -0.56
WLOGP: -1.13

MLOGP:-2.73
Silicos ITLogP: 1.85
Consensus LogP:-0.18

Water solubility
ESOL
LogS: -1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.074700
Class: Very soluble

Ali
LogS: -0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.310000
Class: Very soluble

SilicosIT
LogS: -3.24
Solubility(mg/ml): 0.142000
Solubility(mol/l): 0.000573
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
82550617

[O-]C(=O)C[C@H](C(=O)Nc1ccccc1Cl)[NH3+]
Physiochemical Properties
Formula: C10H11ClN2O3
Mol.Weight: 242.66
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 59.17
TPSA: 96.87

Lipophilicity
ILOGP: 1.03
XLOGP3: -2.38
WLOGP: -1.16

MLOGP:-2.81
Silicos ITLogP: 0.69
Consensus LogP:-0.93

Water solubility
ESOL
LogS: 0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.610000
Class: Highly soluble

Ali
LogS: 0.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.660000
Class: Highly soluble

SilicosIT
LogS: -2.49
Solubility(mg/ml): 0.789000
Solubility(mol/l): 0.003250
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: -9.47
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
83330829

[NH3+]C[C@H](c1cc2c(n1C)c(C)ccc2)C(=O)[O-]
Physiochemical Properties
Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 66.54
TPSA: 72.70

Lipophilicity
ILOGP: 1.57
XLOGP3: -1.32
WLOGP: -0.44

MLOGP:-2.58
Silicos ITLogP: 1.48
Consensus LogP:-0.26

Water solubility
ESOL
LogS: -0.64
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.228000
Class: Very soluble

Ali
LogS: 0.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.960000
Class: Highly soluble

SilicosIT
LogS: -2.71
Solubility(mg/ml): 0.455000
Solubility(mol/l): 0.001960
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: -8.65
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.55
34279124

[NH3+][C@H](C(=O)NCc1ccccc1)CC(=O)[O-]
Physiochemical Properties
Formula: C11H14N2O3
Mol.Weight: 222.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 57.43
TPSA: 96.87

Lipophilicity
ILOGP: 1.46
XLOGP3: -2.62
WLOGP: -2.10

MLOGP:-3.35
Silicos ITLogP: 0.39
Consensus LogP:-1.24

Water solubility
ESOL
LogS: 0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.560000
Class: Highly soluble

Ali
LogS: 1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.28
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.005270
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: -9.52
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: 1.85
83376926

COC[C@@H](C(=O)NCc1c[nH]c2c1cccc2)[NH3+]
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 70.54
TPSA: 81.76

Lipophilicity
ILOGP: 1.70
XLOGP3: 0.04
WLOGP: -0.11

MLOGP:-3.81
Silicos ITLogP: 1.64
Consensus LogP:-0.11

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

Ali
LogS: -1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.049000
Class: Very soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.030100
Solubility(mol/l): 0.000121
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
13151340

Cc1cc(=O)[nH]c(n1)Nc1cccc(c1C)Cl
Physiochemical Properties
Formula: C12H12ClN3O
Mol.Weight: 249.70
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 69.34
TPSA: 57.78

Lipophilicity
ILOGP: 1.83
XLOGP3: 2.03
WLOGP: 2.78

MLOGP:2.37
Silicos ITLogP: 3.37
Consensus LogP:2.48

Water solubility
ESOL
LogS: -3.06
Solubility(mg/ml): 0.219000
Solubility(mol/l): 0.000876
Class: Soluble

Ali
LogS: -2.87
Solubility(mg/ml): 0.336000
Solubility(mol/l): 0.001350
Class: Soluble

SilicosIT
LogS: -5.52
Solubility(mg/ml): 0.000747
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 2.29
76626604

[O-]C(=O)/C=C(/c1ccc2c(c1)[nH]c(n2)C(C)C)\C
Physiochemical Properties
Formula: C14H15N2O2
Mol.Weight: 243.28
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.29
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 70.21
TPSA: 68.81

Lipophilicity
ILOGP: 1.85
XLOGP3: 3.22
WLOGP: 1.84

MLOGP:1.96
Silicos ITLogP: 3.11
Consensus LogP:2.40

Water solubility
ESOL
LogS: -3.55
Solubility(mg/ml): 0.068700
Solubility(mol/l): 0.000283
Class: Soluble

Ali
LogS: -4.34
Solubility(mg/ml): 0.011200
Solubility(mol/l): 0.000046
Class: Moderately soluble

SilicosIT
LogS: -3.59
Solubility(mg/ml): 0.062400
Solubility(mol/l): 0.000256
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: -5.50
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.27
82344681

[NH3+]C[C@H](c1c[nH]c2c1c(C)cc(c2)C)C(=O)[O-]
Physiochemical Properties
Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 66.61
TPSA: 83.56

Lipophilicity
ILOGP: 1.35
XLOGP3: -0.95
WLOGP: -0.14

MLOGP:-2.58
Silicos ITLogP: 2.52
Consensus LogP:0.04

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

Ali
LogS: -0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.478000
Class: Very soluble

SilicosIT
LogS: -3.53
Solubility(mg/ml): 0.068100
Solubility(mol/l): 0.000293
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: -8.39
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.48
96963009

[O-]C(=O)[C@H]([NH3+])Cc1c(C)[nH]c2c1cc(OC)cc2
Physiochemical Properties
Formula: C13H16N2O3
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 68.13
TPSA: 92.79

Lipophilicity
ILOGP: 1.32
XLOGP3: -0.91
WLOGP: -0.61

MLOGP:-3.14
Silicos ITLogP: 2.07
Consensus LogP:-0.25

Water solubility
ESOL
LogS: -0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.122000
Class: Very soluble

Ali
LogS: -0.56
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.278000
Class: Very soluble

SilicosIT
LogS: -3.27
Solubility(mg/ml): 0.133000
Solubility(mol/l): 0.000535
Class: Soluble

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

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.48
4818614

O=C(Nc1cccc(c1)[C@H](O)C)CCC(=O)[O-]
Physiochemical Properties
Formula: C12H14NO4
Mol.Weight: 236.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 61.13
TPSA: 89.46

Lipophilicity
ILOGP: 1.12
XLOGP3: 0.05
WLOGP: -0.31

MLOGP:0.89
Silicos ITLogP: 1.15
Consensus LogP:0.58

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

Ali
LogS: -1.48
Solubility(mg/ml): 7.790000
Solubility(mol/l): 0.033000
Class: Very soluble

SilicosIT
LogS: -2.45
Solubility(mg/ml): 0.840000
Solubility(mol/l): 0.003560
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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.11
60488463

O=C(NCc1ccc2c(c1)CCC2)CNC(=O)N
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 67.55
TPSA: 84.22

Lipophilicity
ILOGP: 1.51
XLOGP3: 0.64
WLOGP: 0.31

MLOGP:0.90
Silicos ITLogP: 1.24
Consensus LogP:0.92

Water solubility
ESOL
LogS: -1.63
Solubility(mg/ml): 5.840000
Solubility(mol/l): 0.023600
Class: Very soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.570000
Solubility(mol/l): 0.010400
Class: Very soluble

SilicosIT
LogS: -3.69
Solubility(mg/ml): 0.051100
Solubility(mol/l): 0.000207
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: -7.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.89
82307989

N#Cc1[nH]c2c(c1)c(NCCCC(=O)[O-])ccc2
Physiochemical Properties
Formula: C13H12N3O2
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 66.57
TPSA: 91.74

Lipophilicity
ILOGP: 1.30
XLOGP3: 1.94
WLOGP: 0.79

MLOGP:0.47
Silicos ITLogP: 2.16
Consensus LogP:1.33

Water solubility
ESOL
LogS: -2.60
Solubility(mg/ml): 0.603000
Solubility(mol/l): 0.002490
Class: Soluble

Ali
LogS: -3.49
Solubility(mg/ml): 0.078200
Solubility(mol/l): 0.000323
Class: Soluble

SilicosIT
LogS: -4.02
Solubility(mg/ml): 0.023300
Solubility(mol/l): 0.000096
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.40
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01
82548332

[O-]C(=O)C[C@@H](C(=O)Nc1ccc(cc1C)C)[NH3+]
Physiochemical Properties
Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 64.10
TPSA: 96.87

Lipophilicity
ILOGP: 1.52
XLOGP3: -2.20
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.73

Water solubility
ESOL
LogS: 0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.410000
Class: Highly soluble

Ali
LogS: 0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.980000
Class: Highly soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.531000
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: -9.30
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21
19844638

CN(c1nccc(c1)C(=O)[O-])c1ccccc1
Physiochemical Properties
Formula: C13H11N2O2
Mol.Weight: 227.24
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 0
MR: 63.70
TPSA: 56.26

Lipophilicity
ILOGP: 1.90
XLOGP3: 2.39
WLOGP: 1.21

MLOGP:0.86
Silicos ITLogP: 1.48
Consensus LogP:1.57

Water solubility
ESOL
LogS: -3.08
Solubility(mg/ml): 0.189000
Solubility(mol/l): 0.000834
Class: Soluble

Ali
LogS: -3.21
Solubility(mg/ml): 0.139000
Solubility(mol/l): 0.000613
Class: Soluble

SilicosIT
LogS: -3.65
Solubility(mg/ml): 0.051200
Solubility(mol/l): 0.000225
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.99
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
48942497

CCOCc1ccccc1NC(=O)c1n[nH]nc1
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 66.26
TPSA: 79.90

Lipophilicity
ILOGP: 1.29
XLOGP3: 0.78
WLOGP: 1.25

MLOGP:0.64
Silicos ITLogP: 1.78
Consensus LogP:1.15

Water solubility
ESOL
LogS: -1.91
Solubility(mg/ml): 3.000000
Solubility(mol/l): 0.012200
Class: Very soluble

Ali
LogS: -2.04
Solubility(mg/ml): 2.250000
Solubility(mol/l): 0.009150
Class: Soluble

SilicosIT
LogS: -4.32
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: -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: 2.26
21986594

[NH3+][C@H](C(=O)[O-])Cc1cncn1Cc1ccccc1
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 66.35
TPSA: 85.59

Lipophilicity
ILOGP: 1.16
XLOGP3: -1.69
WLOGP: -1.17

MLOGP:-3.31
Silicos ITLogP: 0.89
Consensus LogP:-0.82

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69
35122491

O=C(Nc1ccc(cc1Cl)C)CCC(=O)[O-]
Physiochemical Properties
Formula: C11H11ClNO3
Mol.Weight: 240.66
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 60.17
TPSA: 69.23

Lipophilicity
ILOGP: 2.06
XLOGP3: 1.52
WLOGP: 0.93

MLOGP:1.98
Silicos ITLogP: 2.18
Consensus LogP:1.73

Water solubility
ESOL
LogS: -2.24
Solubility(mg/ml): 1.390000
Solubility(mol/l): 0.005790
Class: Soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.630000
Solubility(mol/l): 0.002620
Class: Soluble

SilicosIT
LogS: -3.59
Solubility(mg/ml): 0.061700
Solubility(mol/l): 0.000256
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.69
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.55
82299371

[O-]C(=O)COC(=O)Cc1c[nH]c2c1cccc2
Physiochemical Properties
Formula: C12H10NO4
Mol.Weight: 232.21
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 58.80
TPSA: 82.22

Lipophilicity
ILOGP: 1.24
XLOGP3: 1.33
WLOGP: 0.00

MLOGP:0.74
Silicos ITLogP: 2.00
Consensus LogP:1.06

Water solubility
ESOL
LogS: -2.18
Solubility(mg/ml): 1.540000
Solubility(mol/l): 0.006620
Class: Soluble

Ali
LogS: -2.66
Solubility(mg/ml): 0.510000
Solubility(mol/l): 0.002200
Class: Soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.160000
Solubility(mol/l): 0.000687
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: -6.77
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97
82612340

O=C(Nc1ccc2c(c1)[nH]c(n2)C)NCC(=O)[O-]
Physiochemical Properties
Formula: C11H11N4O3
Mol.Weight: 247.23
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 63.20
TPSA: 109.94

Lipophilicity
ILOGP: 0.43
XLOGP3: 0.49
WLOGP: -0.45

MLOGP:0.19
Silicos ITLogP: 0.52
Consensus LogP:0.24

Water solubility
ESOL
LogS: -1.72
Solubility(mg/ml): 4.690000
Solubility(mol/l): 0.019000
Class: Very soluble

Ali
LogS: -2.37
Solubility(mg/ml): 1.060000
Solubility(mol/l): 0.004280
Class: Soluble

SilicosIT
LogS: -3.13
Solubility(mg/ml): 0.181000
Solubility(mol/l): 0.000733
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: -7.46
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.05
74432832

COc1ccc(cc1[C@@H]([C@H](CC(=O)[O-])[NH3+])O)C
Physiochemical Properties
Formula: C12H17NO4
Mol.Weight: 239.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 62.24
TPSA: 97.23

Lipophilicity
ILOGP: 1.62
XLOGP3: -2.25
WLOGP: -1.54

MLOGP:-3.12
Silicos ITLogP: 1.04
Consensus LogP:-0.85

Water solubility
ESOL
LogS: 0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.460000
Class: Highly soluble

Ali
LogS: 0.74
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.520000
Class: Highly soluble

SilicosIT
LogS: -1.86
Solubility(mg/ml): 3.300000
Solubility(mol/l): 0.013800
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.36
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
40230023

[O-]C(=O)CCC(=O)Nc1cccc(c1F)F
Physiochemical Properties
Formula: C10H8F2NO3
Mol.Weight: 228.17
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 50.11
TPSA: 69.23

Lipophilicity
ILOGP: 1.46
XLOGP3: 0.73
WLOGP: 1.08

MLOGP:1.97
Silicos ITLogP: 1.91
Consensus LogP:1.43

Water solubility
ESOL
LogS: -1.66
Solubility(mg/ml): 4.970000
Solubility(mol/l): 0.021800
Class: Very soluble

Ali
LogS: -1.76
Solubility(mg/ml): 3.940000
Solubility(mol/l): 0.017300
Class: Very soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.163000
Solubility(mol/l): 0.000713
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: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.63
71559584

COc1ccccc1Nc1ncnc(c1)C(=O)[O-]
Physiochemical Properties
Formula: C12H10N3O3
Mol.Weight: 244.23
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 63.08
TPSA: 87.17

Lipophilicity
ILOGP: 1.63
XLOGP3: 1.91
WLOGP: 0.59

MLOGP:0.73
Silicos ITLogP: 1.05
Consensus LogP:1.18

Water solubility
ESOL
LogS: -2.79
Solubility(mg/ml): 0.399000
Solubility(mol/l): 0.001630
Class: Soluble

Ali
LogS: -3.36
Solubility(mg/ml): 0.106000
Solubility(mol/l): 0.000433
Class: Soluble

SilicosIT
LogS: -3.73
Solubility(mg/ml): 0.045600
Solubility(mol/l): 0.000187
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: -6.43
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: 2.25
57534976

[O-]C(=O)C[C@H](COc1ccc2c(c1)cccc2)[NH3+]
Physiochemical Properties
Formula: C14H15NO3
Mol.Weight: 245.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 68.66
TPSA: 77.00

Lipophilicity
ILOGP: 2.05
XLOGP3: -0.19
WLOGP: -0.03

MLOGP:-1.96
Silicos ITLogP: 1.92
Consensus LogP:0.36

Water solubility
ESOL
LogS: -1.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.047600
Class: Very soluble

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

SilicosIT
LogS: -3.69
Solubility(mg/ml): 0.049800
Solubility(mol/l): 0.000203
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.93
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
77398885

[O-]C(=O)CCNc1ccc2c(c1)[nH]c(n2)C1CC1
Physiochemical Properties
Formula: C13H14N3O2
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 67.31
TPSA: 80.84

Lipophilicity
ILOGP: 1.39
XLOGP3: 2.10
WLOGP: 0.74

MLOGP:1.22
Silicos ITLogP: 2.23
Consensus LogP:1.54

Water solubility
ESOL
LogS: -2.72
Solubility(mg/ml): 0.468000
Solubility(mol/l): 0.001920
Class: Soluble

Ali
LogS: -3.43
Solubility(mg/ml): 0.091200
Solubility(mol/l): 0.000373
Class: Soluble

SilicosIT
LogS: -3.75
Solubility(mg/ml): 0.043200
Solubility(mol/l): 0.000177
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: -6.30
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: 2.01
77427471

O=C(CC(C(=O)[O-])(C)C)Nc1cccc(c1C)C
Physiochemical Properties
Formula: C14H18NO3
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 69.48
TPSA: 69.23

Lipophilicity
ILOGP: 1.88
XLOGP3: 1.71
WLOGP: 1.22

MLOGP:2.25
Silicos ITLogP: 2.50
Consensus LogP:1.91

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 1.050000
Solubility(mol/l): 0.004230
Class: Soluble

Ali
LogS: -2.78
Solubility(mg/ml): 0.413000
Solubility(mol/l): 0.001660
Class: Soluble

SilicosIT
LogS: -3.78
Solubility(mg/ml): 0.041300
Solubility(mol/l): 0.000166
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.76
83327178

[O-]C(=O)C[C@H](c1cnc2c(c1)cccc2C)[NH3+]
Physiochemical Properties
Formula: C13H14N2O2
Mol.Weight: 230.26
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 65.08
TPSA: 80.66

Lipophilicity
ILOGP: 1.34
XLOGP3: -1.34
WLOGP: -0.36

MLOGP:-2.62
Silicos ITLogP: 1.97
Consensus LogP:-0.20

Water solubility
ESOL
LogS: -0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.218000
Class: Very soluble

Ali
LogS: 0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.400000
Class: Highly soluble

SilicosIT
LogS: -3.56
Solubility(mg/ml): 0.063000
Solubility(mol/l): 0.000274
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: -8.66
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: 2.26
83376389

N#Cc1ccccc1CNC(=O)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 62.15
TPSA: 120.66

Lipophilicity
ILOGP: 0.87
XLOGP3: -2.90
WLOGP: -2.23

MLOGP:-3.96
Silicos ITLogP: 0.46
Consensus LogP:-1.55

Water solubility
ESOL
LogS: 0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.010000
Class: Highly soluble

Ali
LogS: 0.92
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.400000
Class: Highly soluble

SilicosIT
LogS: -2.36
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004340
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.87
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.20
19844727

COc1ccccc1Nc1nccc(c1)C(=O)[O-]
Physiochemical Properties
Formula: C13H11N2O3
Mol.Weight: 243.24
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 65.29
TPSA: 74.28

Lipophilicity
ILOGP: 1.78
XLOGP3: 2.23
WLOGP: 1.20

MLOGP:0.30
Silicos ITLogP: 1.58
Consensus LogP:1.42

Water solubility
ESOL
LogS: -2.98
Solubility(mg/ml): 0.253000
Solubility(mol/l): 0.001040
Class: Soluble

Ali
LogS: -3.43
Solubility(mg/ml): 0.091400
Solubility(mol/l): 0.000376
Class: Soluble

SilicosIT
LogS: -4.10
Solubility(mg/ml): 0.019300
Solubility(mol/l): 0.000079
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.20
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.28
50806

O=C(Nc1ccc2c(c1)cccc2)CCC(=O)[O-]
Physiochemical Properties
Formula: C14H12NO3
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.14
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 67.70
TPSA: 69.23

Lipophilicity
ILOGP: 1.60
XLOGP3: 1.78
WLOGP: 1.12

MLOGP:2.05
Silicos ITLogP: 2.17
Consensus LogP:1.74

Water solubility
ESOL
LogS: -2.54
Solubility(mg/ml): 0.692000
Solubility(mol/l): 0.002850
Class: Soluble

Ali
LogS: -2.85
Solubility(mg/ml): 0.341000
Solubility(mol/l): 0.001410
Class: Soluble

SilicosIT
LogS: -4.26
Solubility(mg/ml): 0.013200
Solubility(mol/l): 0.000055
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.51
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.44
5186399

O=C(Nc1ccccc1F)N[C@H](C(=O)[O-])C
Physiochemical Properties
Formula: C10H10FN2O3
Mol.Weight: 225.20
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 53.35
TPSA: 81.26

Lipophilicity
ILOGP: 1.34
XLOGP3: 0.85
WLOGP: 0.31

MLOGP:1.54
Silicos ITLogP: 0.54
Consensus LogP:0.92

Water solubility
ESOL
LogS: -1.72
Solubility(mg/ml): 4.300000
Solubility(mol/l): 0.019100
Class: Very soluble

Ali
LogS: -2.14
Solubility(mg/ml): 1.630000
Solubility(mol/l): 0.007250
Class: Soluble

SilicosIT
LogS: -2.55
Solubility(mg/ml): 0.641000
Solubility(mol/l): 0.002840
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: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
83364573

[NH3+][C@@H](C(=O)NCc1ccc(cc1)N)CC(=O)[O-]
Physiochemical Properties
Formula: C11H15N3O3
Mol.Weight: 237.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 61.84
TPSA: 122.89

Lipophilicity
ILOGP: 0.62
XLOGP3: -3.30
WLOGP: -2.51

MLOGP:-3.89
Silicos ITLogP: -0.29
Consensus LogP:-1.87

Water solubility
ESOL
LogS: 0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.000000
Class: Highly soluble

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

SilicosIT
LogS: -1.92
Solubility(mg/ml): 2.860000
Solubility(mol/l): 0.012100
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: -10.09
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.91
76164504

[O-]C(=O)[C@@H](Cc1nccn1c1cccc(c1)N)O
Physiochemical Properties
Formula: C12H12N3O3
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 63.54
TPSA: 104.20

Lipophilicity
ILOGP: 0.97
XLOGP3: 0.23
WLOGP: -0.88

MLOGP:-0.17
Silicos ITLogP: 0.05
Consensus LogP:0.04

Water solubility
ESOL
LogS: -1.70
Solubility(mg/ml): 4.920000
Solubility(mol/l): 0.020000
Class: Very soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.590000
Solubility(mol/l): 0.010500
Class: Very soluble

SilicosIT
LogS: -1.83
Solubility(mg/ml): 3.680000
Solubility(mol/l): 0.014900
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.64
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.80
77416704

[O-]C(=O)[C@@H](Cc1ccc2c(c1)nc([nH]2)C(C)C)[NH3+]
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 69.05
TPSA: 96.45

Lipophilicity
ILOGP: 1.30
XLOGP3: -0.68
WLOGP: -0.41

MLOGP:-2.73
Silicos ITLogP: 2.06
Consensus LogP:-0.09

Water solubility
ESOL
LogS: -1.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.089000
Class: Very soluble

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

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.153000
Solubility(mol/l): 0.000619
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: -8.29
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: 2.43
13597335

Nc1ccc(cc1C)n1cnc2c1nc[nH]c2=O
Physiochemical Properties
Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 2
MR: 68.86
TPSA: 89.59

Lipophilicity
ILOGP: 1.13
XLOGP3: 0.81
WLOGP: 1.01

MLOGP:0.58
Silicos ITLogP: 1.30
Consensus LogP:0.96

Water solubility
ESOL
LogS: -2.40
Solubility(mg/ml): 0.968000
Solubility(mol/l): 0.004010
Class: Soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.290000
Solubility(mol/l): 0.005330
Class: Soluble

SilicosIT
LogS: -3.80
Solubility(mg/ml): 0.038200
Solubility(mol/l): 0.000158
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: -7.20
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.94
39113

O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)[O-])C
Physiochemical Properties
Formula: C13H13N2O3
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 65.32
TPSA: 85.02

Lipophilicity
ILOGP: 0.43
XLOGP3: 1.16
WLOGP: -0.04

MLOGP:0.60
Silicos ITLogP: 1.88
Consensus LogP:0.81

Water solubility
ESOL
LogS: -2.13
Solubility(mg/ml): 1.810000
Solubility(mol/l): 0.007390
Class: Soluble

Ali
LogS: -2.54
Solubility(mg/ml): 0.707000
Solubility(mol/l): 0.002880
Class: Soluble

SilicosIT
LogS: -3.50
Solubility(mg/ml): 0.076800
Solubility(mol/l): 0.000313
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.97
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: 2.20
72406645

COc1ccccc1Nc1nc(C)c(c(=O)[nH]1)C
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 70.83
TPSA: 67.01

Lipophilicity
ILOGP: 2.19
XLOGP3: 1.38
WLOGP: 2.14

MLOGP:1.14
Silicos ITLogP: 2.75
Consensus LogP:1.92

Water solubility
ESOL
LogS: -2.53
Solubility(mg/ml): 0.731000
Solubility(mol/l): 0.002980
Class: Soluble

Ali
LogS: -2.39
Solubility(mg/ml): 0.998000
Solubility(mol/l): 0.004070
Class: Soluble

SilicosIT
LogS: -5.04
Solubility(mg/ml): 0.002250
Solubility(mol/l): 0.000009
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.82
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
82331889

Clc1ccccc1Cc1[nH]ccc1C(=O)[O-]
Physiochemical Properties
Formula: C12H9ClNO2
Mol.Weight: 234.66
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 60.27
TPSA: 55.92

Lipophilicity
ILOGP: 1.65
XLOGP3: 2.82
WLOGP: 1.62

MLOGP:2.18
Silicos ITLogP: 3.41
Consensus LogP:2.34

Water solubility
ESOL
LogS: -3.38
Solubility(mg/ml): 0.097300
Solubility(mol/l): 0.000415
Class: Soluble

Ali
LogS: -3.65
Solubility(mg/ml): 0.052300
Solubility(mol/l): 0.000223
Class: Soluble

SilicosIT
LogS: -4.53
Solubility(mg/ml): 0.006990
Solubility(mol/l): 0.000030
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.73
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99
83107297

O=C1C[C@@H]([C@@H](N1)c1cc(C)ccc1O)C(=O)[O-]
Physiochemical Properties
Formula: C12H12NO4
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 62.26
TPSA: 89.46

Lipophilicity
ILOGP: 1.03
XLOGP3: 0.32
WLOGP: -1.08

MLOGP:0.49
Silicos ITLogP: 1.09
Consensus LogP:0.37

Water solubility
ESOL
LogS: -1.62
Solubility(mg/ml): 5.580000
Solubility(mol/l): 0.023800
Class: Very soluble

Ali
LogS: -1.76
Solubility(mg/ml): 4.050000
Solubility(mol/l): 0.017300
Class: Very soluble

SilicosIT
LogS: -2.18
Solubility(mg/ml): 1.550000
Solubility(mol/l): 0.006620
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.50
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.60
61984275

N#Cc1cccc(c1)N(C(=O)N[C@@H](C(=O)[O-])C)C
Physiochemical Properties
Formula: C12H12N3O3
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 63.01
TPSA: 96.26

Lipophilicity
ILOGP: 1.60
XLOGP3: 0.82
WLOGP: -0.16

MLOGP:0.80
Silicos ITLogP: 0.08
Consensus LogP:0.63

Water solubility
ESOL
LogS: -1.80
Solubility(mg/ml): 3.900000
Solubility(mol/l): 0.015900
Class: Very soluble

Ali
LogS: -2.42
Solubility(mg/ml): 0.929000
Solubility(mol/l): 0.003770
Class: Soluble

SilicosIT
LogS: -2.02
Solubility(mg/ml): 2.340000
Solubility(mol/l): 0.009480
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: -7.22
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
76630452

CC[C@@H](C(=O)Nc1ccccc1C#N)CC(=O)[O-]
Physiochemical Properties
Formula: C13H13N2O3
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 64.53
TPSA: 93.02

Lipophilicity
ILOGP: 1.55
XLOGP3: 0.93
WLOGP: 0.47

MLOGP:1.07
Silicos ITLogP: 1.67
Consensus LogP:1.14

Water solubility
ESOL
LogS: -1.80
Solubility(mg/ml): 3.910000
Solubility(mol/l): 0.016000
Class: Very soluble

Ali
LogS: -2.47
Solubility(mg/ml): 0.832000
Solubility(mol/l): 0.003390
Class: Soluble

SilicosIT
LogS: -3.11
Solubility(mg/ml): 0.191000
Solubility(mol/l): 0.000778
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: -7.14
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.32
77362556

O=C(Nc1c[nH]c2c1cccc2)CCC(=O)[O-]
Physiochemical Properties
Formula: C12H11N2O3
Mol.Weight: 231.23
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 62.05
TPSA: 85.02

Lipophilicity
ILOGP: 1.01
XLOGP3: 0.66
WLOGP: 0.45

MLOGP:0.60
Silicos ITLogP: 1.68
Consensus LogP:0.88

Water solubility
ESOL
LogS: -1.75
Solubility(mg/ml): 4.100000
Solubility(mol/l): 0.017700
Class: Very soluble

Ali
LogS: -2.02
Solubility(mg/ml): 2.200000
Solubility(mol/l): 0.009520
Class: Soluble

SilicosIT
LogS: -3.47
Solubility(mg/ml): 0.077600
Solubility(mol/l): 0.000336
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: 1.77
49474041

COCc1nc(Nc2ccccc2)nc(n1)N
Physiochemical Properties
Formula: C11H13N5O
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 64.63
TPSA: 85.95

Lipophilicity
ILOGP: 2.16
XLOGP3: 1.19
WLOGP: 1.20

MLOGP:-0.15
Silicos ITLogP: 0.74
Consensus LogP:1.03

Water solubility
ESOL
LogS: -2.28
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.005230
Class: Soluble

Ali
LogS: -2.59
Solubility(mg/ml): 0.593000
Solubility(mol/l): 0.002560
Class: Soluble

SilicosIT
LogS: -4.03
Solubility(mg/ml): 0.021600
Solubility(mol/l): 0.000093
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -6.87
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: 2.39
83019038

O=C1C[C@H]([C@@H](N1)c1ccc(nn1)C)C(=O)[O-]
Physiochemical Properties
Formula: C10H10N3O3
Mol.Weight: 220.20
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 1
MR: 55.82
TPSA: 95.01

Lipophilicity
ILOGP: 0.84
XLOGP3: -1.33
WLOGP: -1.99

MLOGP:-0.35
Silicos ITLogP: 0.52
Consensus LogP:-0.46

Water solubility
ESOL
LogS: -0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.307000
Class: Very soluble

Ali
LogS: -0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.682000
Class: Very soluble

SilicosIT
LogS: -2.01
Solubility(mg/ml): 2.150000
Solubility(mol/l): 0.009770
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: -8.59
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.79
83363137

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.04
36222936

C=CCOc1cccn2c1[nH+]c(c2CC(=O)[O-])C
Physiochemical Properties
Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 66.29
TPSA: 67.91

Lipophilicity
ILOGP: 1.88
XLOGP3: 2.28
WLOGP: -0.08

MLOGP:0.87
Silicos ITLogP: 1.82
Consensus LogP:1.35

Water solubility
ESOL
LogS: -2.84
Solubility(mg/ml): 0.353000
Solubility(mol/l): 0.001430
Class: Soluble

Ali
LogS: -3.34
Solubility(mg/ml): 0.112000
Solubility(mol/l): 0.000454
Class: Soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.18
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.54
37794808

[O-]C(=O)CCC(=O)Nc1cccnc1OC
Physiochemical Properties
Formula: C10H11N2O4
Mol.Weight: 223.21
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 1
MR: 54.49
TPSA: 91.35

Lipophilicity
ILOGP: 1.59
XLOGP3: -0.24
WLOGP: -0.63

MLOGP:-0.22
Silicos ITLogP: 0.56
Consensus LogP:0.21

Water solubility
ESOL
LogS: -0.95
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.111000
Class: Very soluble

Ali
LogS: -1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.060200
Class: Very soluble

SilicosIT
LogS: -2.34
Solubility(mg/ml): 1.010000
Solubility(mol/l): 0.004530
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.83
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99
51966946

O=C(N[C@H](C(=O)[O-])C)CCc1ccccc1C
Physiochemical Properties
Formula: C13H16NO3
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 63.24
TPSA: 69.23

Lipophilicity
ILOGP: 1.92
XLOGP3: 1.79
WLOGP: 0.18

MLOGP:1.72
Silicos ITLogP: 2.12
Consensus LogP:1.55

Water solubility
ESOL
LogS: -2.29
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.005180
Class: Soluble

Ali
LogS: -2.86
Solubility(mg/ml): 0.322000
Solubility(mol/l): 0.001370
Class: Soluble

SilicosIT
LogS: -3.41
Solubility(mg/ml): 0.090900
Solubility(mol/l): 0.000388
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: -6.46
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: 2.02
47455622

C=CCNC(=O)Nc1ccc(cc1)NC(=O)OC
Physiochemical Properties
Formula: C12H15N3O3
Mol.Weight: 249.27
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.17
Rotatable bonds: 8
H-bond acceptors: 3
H-bond donors: 3
MR: 68.87
TPSA: 79.46

Lipophilicity
ILOGP: 2.00
XLOGP3: 1.15
WLOGP: 1.79

MLOGP:1.48
Silicos ITLogP: 0.54
Consensus LogP:1.39

Water solubility
ESOL
LogS: -1.83
Solubility(mg/ml): 3.700000
Solubility(mol/l): 0.014800
Class: Very soluble

Ali
LogS: -2.41
Solubility(mg/ml): 0.963000
Solubility(mol/l): 0.003860
Class: Soluble

SilicosIT
LogS: -3.43
Solubility(mg/ml): 0.091800
Solubility(mol/l): 0.000368
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: -7.00
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 2
Synthetic Accessibility: 2.27
49836134

[O-]C(=O)CCC(=O)Oc1ccc2c(c1)CCCC2
Physiochemical Properties
Formula: C14H15O4
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 0
MR: 64.82
TPSA: 66.43

Lipophilicity
ILOGP: 1.94
XLOGP3: 2.29
WLOGP: 1.00

MLOGP:2.26
Silicos ITLogP: 2.83
Consensus LogP:2.06

Water solubility
ESOL
LogS: -2.73
Solubility(mg/ml): 0.458000
Solubility(mol/l): 0.001850
Class: Soluble

Ali
LogS: -3.32
Solubility(mg/ml): 0.118000
Solubility(mol/l): 0.000476
Class: Soluble

SilicosIT
LogS: -3.38
Solubility(mg/ml): 0.102000
Solubility(mol/l): 0.000413
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: -6.18
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.30
77395439

[O-]C(=O)[C@H]1CC(=O)N(C1)c1c[nH]c2c1cccc2
Physiochemical Properties
Formula: C13H11N2O3
Mol.Weight: 243.24
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.23
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 67.78
TPSA: 76.23

Lipophilicity
ILOGP: 1.01
XLOGP3: 0.65
WLOGP: -0.11

MLOGP:0.87
Silicos ITLogP: 1.50
Consensus LogP:0.79

Water solubility
ESOL
LogS: -2.00
Solubility(mg/ml): 2.460000
Solubility(mol/l): 0.010100
Class: Very soluble

Ali
LogS: -1.83
Solubility(mg/ml): 3.630000
Solubility(mol/l): 0.014900
Class: Very soluble

SilicosIT
LogS: -2.77
Solubility(mg/ml): 0.416000
Solubility(mol/l): 0.001710
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: -7.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
83365488

O=C(C[C@H](C(=O)[O-])[NH3+])NCc1cccc(c1)O
Physiochemical Properties
Formula: C11H14N2O4
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 59.46
TPSA: 117.10

Lipophilicity
ILOGP: 0.94
XLOGP3: -2.98
WLOGP: -2.39

MLOGP:-3.89
Silicos ITLogP: -0.06
Consensus LogP:-1.68

Water solubility
ESOL
LogS: 0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.960000
Class: Highly soluble

Ali
LogS: 1.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.70
Solubility(mg/ml): 4.720000
Solubility(mol/l): 0.019800
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.87
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97
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
76170561

C[NH2+][C@H](C(=O)[O-])Cc1nc2c(n1CC)cccc2
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 69.08
TPSA: 74.56

Lipophilicity
ILOGP: 1.55
XLOGP3: -1.04
WLOGP: -1.09

MLOGP:-2.73
Silicos ITLogP: 1.25
Consensus LogP:-0.41

Water solubility
ESOL
LogS: -0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.175000
Class: Very soluble

Ali
LogS: -0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.917000
Class: Very soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.175000
Solubility(mol/l): 0.000710
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: -8.55
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
77398234

Cc1ccc(cc1)C[C@@H](c1noc(c1)C)C(=O)[O-]
Physiochemical Properties
Formula: C14H14NO3
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 65.33
TPSA: 66.16

Lipophilicity
ILOGP: 2.17
XLOGP3: 2.62
WLOGP: 1.37

MLOGP:1.87
Silicos ITLogP: 3.15
Consensus LogP:2.24

Water solubility
ESOL
LogS: -3.19
Solubility(mg/ml): 0.157000
Solubility(mol/l): 0.000641
Class: Soluble

Ali
LogS: -3.66
Solubility(mg/ml): 0.053500
Solubility(mol/l): 0.000219
Class: Soluble

SilicosIT
LogS: -4.36
Solubility(mg/ml): 0.010600
Solubility(mol/l): 0.000043
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: -5.93
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: 3.31
5299844

COCCCNC(=O)Nc1c[nH]c2c1cccc2
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 7
H-bond acceptors: 2
H-bond donors: 3
MR: 71.31
TPSA: 66.15

Lipophilicity
ILOGP: 1.84
XLOGP3: 1.26
WLOGP: 2.14

MLOGP:0.95
Silicos ITLogP: 1.88
Consensus LogP:1.61

Water solubility
ESOL
LogS: -2.08
Solubility(mg/ml): 2.080000
Solubility(mol/l): 0.008410
Class: Soluble

Ali
LogS: -2.25
Solubility(mg/ml): 1.400000
Solubility(mol/l): 0.005650
Class: Soluble

SilicosIT
LogS: -4.68
Solubility(mg/ml): 0.005130
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: -6.91
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
49474018

COc1ccccc1Nc1nc(N)cc(=O)[nH]1
Physiochemical Properties
Formula: C11H12N4O2
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 65.30
TPSA: 93.03

Lipophilicity
ILOGP: 1.31
XLOGP3: 0.16
WLOGP: 1.11

MLOGP:0.45
Silicos ITLogP: 1.06
Consensus LogP:0.82

Water solubility
ESOL
LogS: -1.71
Solubility(mg/ml): 4.580000
Solubility(mol/l): 0.019700
Class: Very soluble

Ali
LogS: -1.67
Solubility(mg/ml): 4.960000
Solubility(mol/l): 0.021300
Class: Very soluble

SilicosIT
LogS: -3.90
Solubility(mg/ml): 0.028900
Solubility(mol/l): 0.000124
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: -7.60
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: 2.30
13113928

Cc1cc(=O)[nH]c(n1)Nc1ccc(cc1)N(C)C
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 73.57
TPSA: 61.02

Lipophilicity
ILOGP: 1.71
XLOGP3: 1.16
WLOGP: 1.89

MLOGP:1.55
Silicos ITLogP: 1.86
Consensus LogP:1.63

Water solubility
ESOL
LogS: -2.38
Solubility(mg/ml): 1.020000
Solubility(mol/l): 0.004160
Class: Soluble

Ali
LogS: -2.04
Solubility(mg/ml): 2.250000
Solubility(mol/l): 0.009200
Class: Soluble

SilicosIT
LogS: -4.63
Solubility(mg/ml): 0.005690
Solubility(mol/l): 0.000023
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.97
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
80336843

O=C(c1n[nH]c(n1)[O-])Nc1ccccc1N(C)C
Physiochemical Properties
Formula: C11H12N5O2
Mol.Weight: 246.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 64.94
TPSA: 96.97

Lipophilicity
ILOGP: 1.36
XLOGP3: 1.26
WLOGP: 1.08

MLOGP:0.09
Silicos ITLogP: 0.19
Consensus LogP:0.80

Water solubility
ESOL
LogS: -2.35
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004480
Class: Soluble

Ali
LogS: -2.90
Solubility(mg/ml): 0.314000
Solubility(mol/l): 0.001270
Class: Soluble

SilicosIT
LogS: -2.92
Solubility(mg/ml): 0.295000
Solubility(mol/l): 0.001200
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: -6.91
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: 2.44
82549388

[O-]C(=O)[C@H]1COC(=O)N1Cc1ccccc1F
Physiochemical Properties
Formula: C11H9FNO4
Mol.Weight: 238.19
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 0
MR: 56.79
TPSA: 69.67

Lipophilicity
ILOGP: 1.24
XLOGP3: 1.12
WLOGP: -0.22

MLOGP:1.17
Silicos ITLogP: 1.10
Consensus LogP:0.88

Water solubility
ESOL
LogS: -2.09
Solubility(mg/ml): 1.960000
Solubility(mol/l): 0.008210
Class: Soluble

Ali
LogS: -2.18
Solubility(mg/ml): 1.590000
Solubility(mol/l): 0.006660
Class: Soluble

SilicosIT
LogS: -2.03
Solubility(mg/ml): 2.240000
Solubility(mol/l): 0.009400
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.96
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: 2.64
82552301

[O-]C(=O)CCc1[nH]nc(n1)Cc1cccc(c1)C
Physiochemical Properties
Formula: C13H14N3O2
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 65.21
TPSA: 81.70

Lipophilicity
ILOGP: 1.25
XLOGP3: 2.10
WLOGP: 0.39

MLOGP:1.19
Silicos ITLogP: 2.91
Consensus LogP:1.57

Water solubility
ESOL
LogS: -2.80
Solubility(mg/ml): 0.387000
Solubility(mol/l): 0.001590
Class: Soluble

Ali
LogS: -3.45
Solubility(mg/ml): 0.087500
Solubility(mol/l): 0.000358
Class: Soluble

SilicosIT
LogS: -4.36
Solubility(mg/ml): 0.010600
Solubility(mol/l): 0.000044
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: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.32
37793343

COCc1ccccc1NC(=O)[C@@H]1C[C@H]1C(=O)[O-]
Physiochemical Properties
Formula: C13H14NO4
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 63.75
TPSA: 78.46

Lipophilicity
ILOGP: 1.83
XLOGP3: 0.38
WLOGP: -0.19

MLOGP:0.77
Silicos ITLogP: 1.34
Consensus LogP:0.83

Water solubility
ESOL
LogS: -1.47
Solubility(mg/ml): 8.430000
Solubility(mol/l): 0.033900
Class: Very soluble

Ali
LogS: -1.59
Solubility(mg/ml): 6.330000
Solubility(mol/l): 0.025500
Class: Very soluble

SilicosIT
LogS: -2.68
Solubility(mg/ml): 0.521000
Solubility(mol/l): 0.002100
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: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.56
76164526

O[C@@H](C(=O)[O-])Cc1nnc(n1C)c1ccccc1
Physiochemical Properties
Formula: C12H12N3O3
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 62.29
TPSA: 91.07

Lipophilicity
ILOGP: 1.16
XLOGP3: 0.33
WLOGP: -0.86

MLOGP:0.37
Silicos ITLogP: 0.72
Consensus LogP:0.34

Water solubility
ESOL
LogS: -1.76
Solubility(mg/ml): 4.250000
Solubility(mol/l): 0.017300
Class: Very soluble

Ali
LogS: -1.81
Solubility(mg/ml): 3.850000
Solubility(mol/l): 0.015600
Class: Very soluble

SilicosIT
LogS: -2.20
Solubility(mg/ml): 1.550000
Solubility(mol/l): 0.006310
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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94
78233930

[O-]C(=O)[C@H](Cc1nc2c(s1)cccc2)[NH3+]
Physiochemical Properties
Formula: C10H10N2O2S
Mol.Weight: 222.26
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 57.99
TPSA: 108.90

Lipophilicity
ILOGP: 1.48
XLOGP3: -0.92
WLOGP: -0.80

MLOGP:-3.15
Silicos ITLogP: 2.12
Consensus LogP:-0.25

Water solubility
ESOL
LogS: -0.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.130000
Class: Very soluble

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

SilicosIT
LogS: -2.44
Solubility(mg/ml): 0.798000
Solubility(mol/l): 0.003590
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: 2.83
12651690

[O-]c1[nH+]c([nH]c(=O)c1)Nc1c[nH]c(=O)[nH]c1=O
Physiochemical Properties
Formula: C8H7N5O4
Mol.Weight: 237.17
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 5
MR: 56.67
TPSA: 147.81

Lipophilicity
ILOGP: 0.24
XLOGP3: -2.17
WLOGP: -1.55

MLOGP:-1.22
Silicos ITLogP: 0.61
Consensus LogP:-0.82

Water solubility
ESOL
LogS: -0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.464000
Class: Very soluble

Ali
LogS: -0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.395000
Class: Very soluble

SilicosIT
LogS: -2.63
Solubility(mg/ml): 0.555000
Solubility(mol/l): 0.002340
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: -9.29
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.74
71557163

Cc1nc(cc(n1)C(=O)[O-])N(c1ccccc1)C
Physiochemical Properties
Formula: C13H12N3O2
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 66.46
TPSA: 69.15

Lipophilicity
ILOGP: 1.85
XLOGP3: 2.48
WLOGP: 0.92

MLOGP:1.55
Silicos ITLogP: 1.43
Consensus LogP:1.64

Water solubility
ESOL
LogS: -3.20
Solubility(mg/ml): 0.153000
Solubility(mol/l): 0.000631
Class: Soluble

Ali
LogS: -3.58
Solubility(mg/ml): 0.064200
Solubility(mol/l): 0.000265
Class: Soluble

SilicosIT
LogS: -3.66
Solubility(mg/ml): 0.052900
Solubility(mol/l): 0.000218
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: -6.02
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: 2.42
82294108

O=C1C[C@@H]([C@@H](C1)c1ccccc1F)C(=O)[O-]
Physiochemical Properties
Formula: C12H10FO3
Mol.Weight: 221.20
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 0
MR: 53.32
TPSA: 57.20

Lipophilicity
ILOGP: 1.14
XLOGP3: 1.06
WLOGP: 1.06

MLOGP:1.90
Silicos ITLogP: 2.43
Consensus LogP:1.52

Water solubility
ESOL
LogS: -2.02
Solubility(mg/ml): 2.090000
Solubility(mol/l): 0.009450
Class: Soluble

Ali
LogS: -1.85
Solubility(mg/ml): 3.110000
Solubility(mol/l): 0.014000
Class: Very soluble

SilicosIT
LogS: -2.87
Solubility(mg/ml): 0.296000
Solubility(mol/l): 0.001340
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.90
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: 2.63
77045848

[NH3+]Cc1nnc(cc1C(=O)[O-])c1ccccn1
Physiochemical Properties
Formula: C11H10N4O2
Mol.Weight: 230.22
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 59.21
TPSA: 106.44

Lipophilicity
ILOGP: 1.27
XLOGP3: -3.39
WLOGP: -1.51

MLOGP:-4.04
Silicos ITLogP: 0.92
Consensus LogP:-1.35

Water solubility
ESOL
LogS: 0.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.500000
Class: Highly soluble

Ali
LogS: 1.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -3.22
Solubility(mg/ml): 0.137000
Solubility(mol/l): 0.000597
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: -10.11
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: 2.46
83103337

COc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])C[NH3+]
Physiochemical Properties
Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 63.17
TPSA: 92.79

Lipophilicity
ILOGP: 1.34
XLOGP3: -1.70
WLOGP: -0.75

MLOGP:-3.41
Silicos ITLogP: 1.56
Consensus LogP:-0.59

Water solubility
ESOL
LogS: -0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.448000
Class: Very soluble

Ali
LogS: 0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.840000
Class: Highly soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.304000
Solubility(mol/l): 0.001300
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: -8.94
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30
83107664

[O-]C(=O)[C@@H]([NH3+])Cc1n[nH]c2c1cc(OC)cc2
Physiochemical Properties
Formula: C11H13N3O3
Mol.Weight: 235.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 60.96
TPSA: 105.68

Lipophilicity
ILOGP: 0.86
XLOGP3: -1.77
WLOGP: -1.53

MLOGP:-3.69
Silicos ITLogP: 1.04
Consensus LogP:-1.02

Water solubility
ESOL
LogS: -0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.488000
Class: Very soluble

Ali
LogS: 0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.160000
Class: Highly soluble

SilicosIT
LogS: -2.51
Solubility(mg/ml): 0.720000
Solubility(mol/l): 0.003060
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: -8.99
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51
83363136

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

Lipophilicity
ILOGP: 1.09
XLOGP3: -2.26
WLOGP: -1.79

MLOGP:-3.07
Silicos ITLogP: 0.91
Consensus LogP:-1.02

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03
83134190

[NH3+]C[C@H](c1coc2c1cc(Cl)cc2)C(=O)[O-]
Physiochemical Properties
Formula: C11H10ClNO3
Mol.Weight: 239.65
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 59.60
TPSA: 80.91

Lipophilicity
ILOGP: 1.66
XLOGP3: -0.77
WLOGP: 0.16

MLOGP:-2.58
Silicos ITLogP: 2.04
Consensus LogP:0.10

Water solubility
ESOL
LogS: -1.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.087300
Class: Very soluble

Ali
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.354000
Class: Very soluble

SilicosIT
LogS: -3.38
Solubility(mg/ml): 0.100000
Solubility(mol/l): 0.000419
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: 3.01
40533164

CCc1cccc(c1NC(=O)N[C@@H](C(=O)[O-])C)C
Physiochemical Properties
Formula: C13H17N2O3
Mol.Weight: 249.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 68.13
TPSA: 81.26

Lipophilicity
ILOGP: 2.13
XLOGP3: 1.23
WLOGP: 0.63

MLOGP:1.97
Silicos ITLogP: 1.50
Consensus LogP:1.49

Water solubility
ESOL
LogS: -2.01
Solubility(mg/ml): 2.430000
Solubility(mol/l): 0.009750
Class: Soluble

Ali
LogS: -2.53
Solubility(mg/ml): 0.729000
Solubility(mol/l): 0.002920
Class: Soluble

SilicosIT
LogS: -3.44
Solubility(mg/ml): 0.089700
Solubility(mol/l): 0.000360
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.95
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
76161006

[O-]C(=O)[C@@H](Cc1scc(n1)c1ccccc1)[NH3+]
Physiochemical Properties
Formula: C12H12N2O2S
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 65.92
TPSA: 108.90

Lipophilicity
ILOGP: 1.80
XLOGP3: -0.43
WLOGP: -0.29

MLOGP:-3.16
Silicos ITLogP: 2.69
Consensus LogP:0.12

Water solubility
ESOL
LogS: -1.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.047500
Class: Very soluble

Ali
LogS: -1.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.040600
Class: Very soluble

SilicosIT
LogS: -3.29
Solubility(mg/ml): 0.129000
Solubility(mol/l): 0.000519
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: -8.12
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.11
82331341

[NH3+]C[C@H](c1ccc2c(c1)nc(s2)C)C(=O)[O-]
Physiochemical Properties
Formula: C11H12N2O2S
Mol.Weight: 236.29
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 62.96
TPSA: 108.90

Lipophilicity
ILOGP: 1.63
XLOGP3: -0.94
WLOGP: -0.32

MLOGP:-2.86
Silicos ITLogP: 2.60
Consensus LogP:0.02

Water solubility
ESOL
LogS: -0.93
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.117000
Class: Very soluble

Ali
LogS: -0.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.137000
Class: Very soluble

SilicosIT
LogS: -2.83
Solubility(mg/ml): 0.348000
Solubility(mol/l): 0.001470
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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66
83072822

[NH3+]C[C@H](c1cccc(c1)n1cccn1)C(=O)[O-]
Physiochemical Properties
Formula: C12H13N3O2
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 61.94
TPSA: 85.59

Lipophilicity
ILOGP: 1.38
XLOGP3: -1.83
WLOGP: -1.05

MLOGP:-2.91
Silicos ITLogP: 0.53
Consensus LogP:-0.78

Water solubility
ESOL
LogS: -0.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.462000
Class: Very soluble

Ali
LogS: 0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.550000
Class: Highly soluble

SilicosIT
LogS: -2.40
Solubility(mg/ml): 0.916000
Solubility(mol/l): 0.003960
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.01
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
16902373

[O-]C(=O)CCCC(=O)Nc1cccnc1Cl
Physiochemical Properties
Formula: C10H10ClN2O3
Mol.Weight: 241.65
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 57.81
TPSA: 82.12

Lipophilicity
ILOGP: 1.52
XLOGP3: 0.78
WLOGP: 0.40

MLOGP:0.48
Silicos ITLogP: 1.53
Consensus LogP:0.94

Water solubility
ESOL
LogS: -1.71
Solubility(mg/ml): 4.700000
Solubility(mol/l): 0.019400
Class: Very soluble

Ali
LogS: -2.09
Solubility(mg/ml): 1.990000
Solubility(mol/l): 0.008220
Class: Soluble

SilicosIT
LogS: -3.24
Solubility(mg/ml): 0.140000
Solubility(mol/l): 0.000581
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.22
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.90
35064391

CCN(C(=O)[C@@H]1CCCO1)Cc1ccccc1N
Physiochemical Properties
Formula: C14H20N2O2
Mol.Weight: 248.32
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 71.53
TPSA: 55.56

Lipophilicity
ILOGP: 2.47
XLOGP3: 1.31
WLOGP: 1.65

MLOGP:1.13
Silicos ITLogP: 1.75
Consensus LogP:1.66

Water solubility
ESOL
LogS: -2.12
Solubility(mg/ml): 1.880000
Solubility(mol/l): 0.007560
Class: Soluble

Ali
LogS: -2.08
Solubility(mg/ml): 2.080000
Solubility(mol/l): 0.008370
Class: Soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.178000
Solubility(mol/l): 0.000716
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.88
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.31
44787407

[O-]C(=O)c1[nH]nnc1Nc1ccc(cc1)Cl
Physiochemical Properties
Formula: C9H6ClN4O2
Mol.Weight: 237.62
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 55.95
TPSA: 93.73

Lipophilicity
ILOGP: 0.90
XLOGP3: 2.59
WLOGP: 0.57

MLOGP:1.41
Silicos ITLogP: 1.25
Consensus LogP:1.34

Water solubility
ESOL
LogS: -3.26
Solubility(mg/ml): 0.132000
Solubility(mol/l): 0.000555
Class: Soluble

Ali
LogS: -4.21
Solubility(mg/ml): 0.014700
Solubility(mol/l): 0.000062
Class: Moderately soluble

SilicosIT
LogS: -3.43
Solubility(mg/ml): 0.088700
Solubility(mol/l): 0.000373
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.91
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
83075858

[O-]C(=O)C[C@H](c1c(C)[nH]c2c1c(C)ccc2)[NH3+]
Physiochemical Properties
Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 66.61
TPSA: 83.56

Lipophilicity
ILOGP: 1.26
XLOGP3: -1.08
WLOGP: -0.12

MLOGP:-2.58
Silicos ITLogP: 2.52
Consensus LogP:0.00

Water solubility
ESOL
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.161000
Class: Very soluble

Ali
LogS: -0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.653000
Class: Very soluble

SilicosIT
LogS: -3.53
Solubility(mg/ml): 0.068100
Solubility(mol/l): 0.000293
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.47
1058517

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

Lipophilicity
ILOGP: 1.97
XLOGP3: 1.56
WLOGP: 1.58

MLOGP:0.46
Silicos ITLogP: 1.20
Consensus LogP:1.35

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

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

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.010100
Solubility(mol/l): 0.000042
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24
35384836

[O-]C(=O)C[NH2+]Cc1csc(n1)c1ccccc1
Physiochemical Properties
Formula: C12H12N2O2S
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 66.02
TPSA: 97.87

Lipophilicity
ILOGP: 2.04
XLOGP3: -0.67
WLOGP: -0.53

MLOGP:-2.89
Silicos ITLogP: 2.92
Consensus LogP:0.17

Water solubility
ESOL
LogS: -1.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.078300
Class: Very soluble

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

SilicosIT
LogS: -4.05
Solubility(mg/ml): 0.022000
Solubility(mol/l): 0.000089
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.29
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: 2.53
37793925

O=C([C@@H]1C[C@H]1C(=O)[O-])Nc1ccc2c(c1)cn[nH]2
Physiochemical Properties
Formula: C12H10N3O3
Mol.Weight: 244.23
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 62.54
TPSA: 97.91

Lipophilicity
ILOGP: 0.73
XLOGP3: 0.36
WLOGP: -0.30

MLOGP:0.60
Silicos ITLogP: 1.00
Consensus LogP:0.48

Water solubility
ESOL
LogS: -1.69
Solubility(mg/ml): 5.020000
Solubility(mol/l): 0.020600
Class: Very soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.550000
Solubility(mol/l): 0.010500
Class: Very soluble

SilicosIT
LogS: -2.66
Solubility(mg/ml): 0.534000
Solubility(mol/l): 0.002190
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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
68779663

COc1ccccc1CNC(=O)CNC(=O)C
Physiochemical Properties
Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 7
H-bond acceptors: 3
H-bond donors: 2
MR: 63.13
TPSA: 67.43

Lipophilicity
ILOGP: 2.10
XLOGP3: 0.35
WLOGP: 0.30

MLOGP:0.48
Silicos ITLogP: 1.30
Consensus LogP:0.90

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

Ali
LogS: -1.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.046700
Class: Very soluble

SilicosIT
LogS: -3.73
Solubility(mg/ml): 0.044000
Solubility(mol/l): 0.000186
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: -7.49
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.59
14630135

CC(=O)Nc1cccc(c1)Oc1ccc(cc1)N
Physiochemical Properties
Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 71.68
TPSA: 64.35

Lipophilicity
ILOGP: 2.04
XLOGP3: 2.18
WLOGP: 2.84

MLOGP:2.08
Silicos ITLogP: 1.89
Consensus LogP:2.20

Water solubility
ESOL
LogS: -2.94
Solubility(mg/ml): 0.275000
Solubility(mol/l): 0.001140
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.166000
Solubility(mol/l): 0.000684
Class: Soluble

SilicosIT
LogS: -4.69
Solubility(mg/ml): 0.004950
Solubility(mol/l): 0.000020
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.98
49835151

[O-]C(=O)[C@@H]1CC(=O)N(C1)CCc1cccc(c1)C
Physiochemical Properties
Formula: C14H16NO3
Mol.Weight: 246.28
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 0
MR: 69.94
TPSA: 60.44

Lipophilicity
ILOGP: 1.89
XLOGP3: 1.59
WLOGP: -0.24

MLOGP:1.59
Silicos ITLogP: 2.14
Consensus LogP:1.39

Water solubility
ESOL
LogS: -2.35
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004450
Class: Soluble

Ali
LogS: -2.47
Solubility(mg/ml): 0.834000
Solubility(mol/l): 0.003390
Class: Soluble

SilicosIT
LogS: -3.08
Solubility(mg/ml): 0.206000
Solubility(mol/l): 0.000838
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.67
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: 2.27
85561216

N#CCCN(C(=O)Nc1ccc([nH+]c1)N(C)C)C
Physiochemical Properties
Formula: C12H18N5O
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 71.11
TPSA: 73.51

Lipophilicity
ILOGP: 1.92
XLOGP3: 0.19
WLOGP: 0.75

MLOGP:0.35
Silicos ITLogP: -0.08
Consensus LogP:0.63

Water solubility
ESOL
LogS: -1.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.044700
Class: Very soluble

Ali
LogS: -1.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.051000
Class: Very soluble

SilicosIT
LogS: -2.76
Solubility(mg/ml): 0.430000
Solubility(mol/l): 0.001730
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.68
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
48487859

CCOC(=O)Nc1ccc(cc1)NC(=O)NC
Physiochemical Properties
Formula: C11H15N3O3
Mol.Weight: 237.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 7
H-bond acceptors: 3
H-bond donors: 3
MR: 64.54
TPSA: 79.46

Lipophilicity
ILOGP: 1.76
XLOGP3: 0.87
WLOGP: 1.62

MLOGP:1.28
Silicos ITLogP: 0.16
Consensus LogP:1.14

Water solubility
ESOL
LogS: -1.66
Solubility(mg/ml): 5.210000
Solubility(mol/l): 0.022000
Class: Very soluble

Ali
LogS: -2.12
Solubility(mg/ml): 1.790000
Solubility(mol/l): 0.007540
Class: Soluble

SilicosIT
LogS: -3.38
Solubility(mg/ml): 0.099600
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: -7.13
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: 2.21