ADME PROPERTIES of ligands of FAS ligand
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ZINC ID           RADAR PROPERTIES
39962616

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10
86864969

O[C@@H]([C@@H](O[S@@](=O)O)O)O[S@@](=O)O
Physiochemical Properties
Formula: C2H6O8S2
Mol.Weight: 222.19
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 5
H-bond acceptors: 8
H-bond donors: 4
MR: 35.92
TPSA: 171.94

Lipophilicity
ILOGP: -1.10
XLOGP3: -1.53
WLOGP: -0.34

MLOGP:-3.12
Silicos ITLogP: -3.27
Consensus LogP:-1.87

Water solubility
ESOL
LogS: 0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.190000
Class: Highly soluble

Ali
LogS: -1.57
Solubility(mg/ml): 5.920000
Solubility(mol/l): 0.026700
Class: Very soluble

SilicosIT
LogS: 2.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.74
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 1
Egan: 1
Muegge: 2
Bioavalability Score: 0.11

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 4.31
86864967

O[C@H]([C@H](O[S@@](=O)O)O)O[S@@](=O)O
Physiochemical Properties
Formula: C2H6O8S2
Mol.Weight: 222.19
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 5
H-bond acceptors: 8
H-bond donors: 4
MR: 35.92
TPSA: 171.94

Lipophilicity
ILOGP: -0.94
XLOGP3: -1.53
WLOGP: -0.34

MLOGP:-3.12
Silicos ITLogP: -3.27
Consensus LogP:-1.84

Water solubility
ESOL
LogS: 0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.190000
Class: Highly soluble

Ali
LogS: -1.57
Solubility(mg/ml): 5.920000
Solubility(mol/l): 0.026700
Class: Very soluble

SilicosIT
LogS: 2.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.74
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 1
Egan: 1
Muegge: 2
Bioavalability Score: 0.11

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 4.31
83134227

[O-]C(=O)C[C@H](c1cc2c(o1)ccc(c2)Cl)[NH3+]
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: 1.63
XLOGP3: -0.90
WLOGP: 0.18

MLOGP:-2.58
Silicos ITLogP: 2.04
Consensus LogP:0.07

Water solubility
ESOL
LogS: -0.98
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.105000
Class: Very soluble

Ali
LogS: -0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.483000
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: -8.40
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: 2.78
64029043

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

Lipophilicity
ILOGP: 0.32
XLOGP3: 0.77
WLOGP: 0.56

MLOGP:0.33
Silicos ITLogP: 0.06
Consensus LogP:0.41

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

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

SilicosIT
LogS: -2.20
Solubility(mg/ml): 1.550000
Solubility(mol/l): 0.006350
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.24
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.52
83131094

[O-]C(=O)C[C@H](c1nc2c(s1)cc(cc2)O)[NH3+]
Physiochemical Properties
Formula: C10H10N2O3S
Mol.Weight: 238.26
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 60.02
TPSA: 129.13

Lipophilicity
ILOGP: 1.08
XLOGP3: -1.83
WLOGP: -0.90

MLOGP:-3.72
Silicos ITLogP: 1.65
Consensus LogP:-0.74

Water solubility
ESOL
LogS: -0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.414000
Class: Very soluble

Ali
LogS: -0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.433000
Class: Very soluble

SilicosIT
LogS: -1.87
Solubility(mg/ml): 3.210000
Solubility(mol/l): 0.013500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.05
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.92
44214878

[NH3+][C@H]([C@@H](CC(=O)[O-])[NH3+])CC(=O)[O-]
Physiochemical Properties
Formula: C6H12N2O4
Mol.Weight: 176.17
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 38.55
TPSA: 135.54

Lipophilicity
ILOGP: 0.21
XLOGP3: -7.09
WLOGP: -5.51

MLOGP:-8.76
Silicos ITLogP: -1.74
Consensus LogP:-4.58

Water solubility
ESOL
LogS: 3.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 4.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

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

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -12.41
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 1
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
86864968

O[C@H]([C@@H](O[S@@](=O)O)O)O[S@@](=O)O
Physiochemical Properties
Formula: C2H6O8S2
Mol.Weight: 222.19
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 5
H-bond acceptors: 8
H-bond donors: 4
MR: 35.92
TPSA: 171.94

Lipophilicity
ILOGP: -0.24
XLOGP3: -1.53
WLOGP: -0.34

MLOGP:-3.12
Silicos ITLogP: -3.27
Consensus LogP:-1.70

Water solubility
ESOL
LogS: 0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.190000
Class: Highly soluble

Ali
LogS: -1.57
Solubility(mg/ml): 5.920000
Solubility(mol/l): 0.026700
Class: Very soluble

SilicosIT
LogS: 2.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.74
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 1
Egan: 1
Muegge: 2
Bioavalability Score: 0.11

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 4.31
8700672

[O-]C(=O)[C@H]([C@H](c1ccc2c(c1)cccc2)[NH3+])O
Physiochemical Properties
Formula: C13H13NO3
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 63.48
TPSA: 88.00

Lipophilicity
ILOGP: 0.71
XLOGP3: -1.27
WLOGP: -1.09

MLOGP:-2.49
Silicos ITLogP: 1.23
Consensus LogP:-0.58

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
82548855

COc1cc(C)cc(c1[C@@](CC(=O)[O-])([NH3+])C)C
Physiochemical Properties
Formula: C13H19NO3
Mol.Weight: 237.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 65.93
TPSA: 77.00

Lipophilicity
ILOGP: 1.96
XLOGP3: -1.08
WLOGP: -0.20

MLOGP:-2.02
Silicos ITLogP: 2.16
Consensus LogP:0.17

Water solubility
ESOL
LogS: -0.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.236000
Class: Very soluble

Ali
LogS: -0.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.896000
Class: Very soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.163000
Solubility(mol/l): 0.000689
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.51
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
76991355

OCC[NH+](CC(=O)N[C@H]1CCCCNC1=O)C
Physiochemical Properties
Formula: C11H22N3O3
Mol.Weight: 244.31
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.82
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 4
MR: 68.11
TPSA: 82.87

Lipophilicity
ILOGP: 1.52
XLOGP3: -0.85
WLOGP: -3.10

MLOGP:-4.69
Silicos ITLogP: -0.21
Consensus LogP:-1.47

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

Ali
LogS: -0.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.390000
Class: Very soluble

SilicosIT
LogS: -1.63
Solubility(mg/ml): 5.770000
Solubility(mol/l): 0.023600
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: -8.39
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58
83133264

[O-]C(=O)[C@]1(Cc2cc(OC)ccc2SC1)[NH3+]
Physiochemical Properties
Formula: C11H13NO3S
Mol.Weight: 239.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 60.95
TPSA: 102.30

Lipophilicity
ILOGP: 1.64
XLOGP3: -1.33
WLOGP: -0.93

MLOGP:-2.69
Silicos ITLogP: 1.48
Consensus LogP:-0.37

Water solubility
ESOL
LogS: -0.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.234000
Class: Very soluble

Ali
LogS: -0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.479000
Class: Very soluble

SilicosIT
LogS: -2.48
Solubility(mg/ml): 0.800000
Solubility(mol/l): 0.003340
Class: 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: 3.12
83130028

[O-]C(=O)[C@]1(Cc2cc(CC)ccc2SC1)[NH3+]
Physiochemical Properties
Formula: C12H15NO2S
Mol.Weight: 237.32
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 64.23
TPSA: 93.07

Lipophilicity
ILOGP: 1.79
XLOGP3: -0.50
WLOGP: -0.37

MLOGP:-1.83
Silicos ITLogP: 2.30
Consensus LogP:0.28

Water solubility
ESOL
LogS: -1.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.072100
Class: Very soluble

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

SilicosIT
LogS: -3.14
Solubility(mg/ml): 0.172000
Solubility(mol/l): 0.000724
Class: 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: 3.17
82553980

[O-]C(=O)C[C@@H](C(=O)N1CCCc2c1cccc2)[NH3+]
Physiochemical Properties
Formula: C13H16N2O3
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 69.66
TPSA: 88.08

Lipophilicity
ILOGP: 1.38
XLOGP3: -1.99
WLOGP: -1.66

MLOGP:-2.92
Silicos ITLogP: 0.76
Consensus LogP:-0.89

Water solubility
ESOL
LogS: -0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.779000
Class: Very soluble

Ali
LogS: 0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.610000
Class: Highly soluble

SilicosIT
LogS: -1.99
Solubility(mg/ml): 2.560000
Solubility(mol/l): 0.010300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.23
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: 2.49
33689811

O[C@H]1C[NH+]2C[C@@H]([C@H]([C@H]2[C@H]([C@H]1O)O)O)O
Physiochemical Properties
Formula: C8H16NO5
Mol.Weight: 206.22
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 0
H-bond acceptors: 5
H-bond donors: 6
MR: 49.92
TPSA: 105.59

Lipophilicity
ILOGP: 0.83
XLOGP3: -3.21
WLOGP: -5.31

MLOGP:-6.16
Silicos ITLogP: -2.83
Consensus LogP:-3.34

Water solubility
ESOL
LogS: 0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.010000
Class: Highly soluble

Ali
LogS: 1.56
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 2.82
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.84
Druglikeness
Lipinski: 1
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.52
96895655

COc1cccc2c1nc(cc2)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 66.61
TPSA: 89.89

Lipophilicity
ILOGP: 1.82
XLOGP3: -1.69
WLOGP: -0.66

MLOGP:-3.18
Silicos ITLogP: 1.51
Consensus LogP:-0.44

Water solubility
ESOL
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.355000
Class: Very soluble

Ali
LogS: 0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.060000
Class: Highly soluble

SilicosIT
LogS: -3.30
Solubility(mg/ml): 0.123000
Solubility(mol/l): 0.000499
Class: 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: 2.44
83008990

[O-]C(=O)C[C@H](c1ccc2c(c1)oc(c2)C)[NH3+]
Physiochemical Properties
Formula: C12H13NO3
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 59.55
TPSA: 80.91

Lipophilicity
ILOGP: 1.72
XLOGP3: -1.16
WLOGP: -0.16

MLOGP:-2.85
Silicos ITLogP: 1.89
Consensus LogP:-0.11

Water solubility
ESOL
LogS: -0.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.206000
Class: Very soluble

Ali
LogS: -0.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.898000
Class: Very soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.156000
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: -8.46
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.78
22029086

CN[C@@H](c1c[nH]c2c1cccc2)C[NH+]1CCCC1
Physiochemical Properties
Formula: C15H22N3
Mol.Weight: 244.36
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.47
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 80.57
TPSA: 32.26

Lipophilicity
ILOGP: 2.51
XLOGP3: 1.98
WLOGP: 0.40

MLOGP:-1.94
Silicos ITLogP: 2.96
Consensus LogP:1.18

Water solubility
ESOL
LogS: -2.71
Solubility(mg/ml): 0.478000
Solubility(mol/l): 0.001960
Class: Soluble

Ali
LogS: -2.28
Solubility(mg/ml): 1.270000
Solubility(mol/l): 0.005210
Class: Soluble

SilicosIT
LogS: -4.63
Solubility(mg/ml): 0.005770
Solubility(mol/l): 0.000024
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.38
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: 2.58
83109461

[O-]C(=O)C[C@H](c1cc2c(s1)cc(cc2)C)[NH3+]
Physiochemical Properties
Formula: C12H13NO2S
Mol.Weight: 235.30
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 65.17
TPSA: 96.01

Lipophilicity
ILOGP: 1.70
XLOGP3: -0.55
WLOGP: 0.31

MLOGP:-2.00
Silicos ITLogP: 3.14
Consensus LogP:0.52

Water solubility
ESOL
LogS: -1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.067500
Class: Very soluble

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

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.147000
Solubility(mol/l): 0.000624
Class: 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: 2.75
35570947

CC[NH2+][C@@H](c1ccc2c(c1)C[C@H](O2)C)CC(C)C
Physiochemical Properties
Formula: C16H26NO
Mol.Weight: 248.38
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.62
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 78.46
TPSA: 25.84

Lipophilicity
ILOGP: 3.68
XLOGP3: 3.82
WLOGP: 2.36

MLOGP:-0.63
Silicos ITLogP: 4.04
Consensus LogP:2.65

Water solubility
ESOL
LogS: -3.70
Solubility(mg/ml): 0.049200
Solubility(mol/l): 0.000198
Class: Soluble

Ali
LogS: -4.06
Solubility(mg/ml): 0.021700
Solubility(mol/l): 0.000088
Class: Moderately soluble

SilicosIT
LogS: -4.97
Solubility(mg/ml): 0.002660
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.10
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: 3.11
83111992

[O-]C(=O)[C@]1(Cc2cc(OC)ccc2N(C1)C)[NH3+]
Physiochemical Properties
Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 66.37
TPSA: 80.24

Lipophilicity
ILOGP: 1.65
XLOGP3: -1.72
WLOGP: -1.96

MLOGP:-3.24
Silicos ITLogP: 0.51
Consensus LogP:-0.95

Water solubility
ESOL
LogS: -0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.446000
Class: Very soluble

Ali
LogS: 0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.540000
Class: Highly soluble

SilicosIT
LogS: -2.09
Solubility(mg/ml): 1.920000
Solubility(mol/l): 0.008150
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.96
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51
83008987

[O-]C(=O)C[C@H](c1ccc2c(c1)occ2C)[NH3+]
Physiochemical Properties
Formula: C12H13NO3
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 59.55
TPSA: 80.91

Lipophilicity
ILOGP: 1.75
XLOGP3: -1.20
WLOGP: -0.16

MLOGP:-2.85
Silicos ITLogP: 1.89
Consensus LogP:-0.11

Water solubility
ESOL
LogS: -0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.218000
Class: Very soluble

Ali
LogS: -0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.988000
Class: Very soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.156000
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: -8.49
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.78
71430296

OCC[NH2+]CC(=O)c1ccc2c(c1)C[C@H](N2)C
Physiochemical Properties
Formula: C13H19N2O2
Mol.Weight: 235.30
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 71.37
TPSA: 65.94

Lipophilicity
ILOGP: 1.86
XLOGP3: 0.97
WLOGP: -0.79

MLOGP:-3.22
Silicos ITLogP: 1.85
Consensus LogP:0.13

Water solubility
ESOL
LogS: -1.84
Solubility(mg/ml): 3.390000
Solubility(mol/l): 0.014400
Class: Very soluble

Ali
LogS: -1.94
Solubility(mg/ml): 2.690000
Solubility(mol/l): 0.011400
Class: Very soluble

SilicosIT
LogS: -3.80
Solubility(mg/ml): 0.037000
Solubility(mol/l): 0.000157
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.05
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
83100868

[O-]C(=O)CC[C@H](c1cn2c(n1)ccc(c2)C)[NH3+]
Physiochemical Properties
Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 63.34
TPSA: 85.07

Lipophilicity
ILOGP: 1.73
XLOGP3: -1.37
WLOGP: -0.87

MLOGP:-3.27
Silicos ITLogP: 0.77
Consensus LogP:-0.60

Water solubility
ESOL
LogS: -0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.281000
Class: Very soluble

Ali
LogS: 0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.210000
Class: Highly 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: -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: 2.79
82929547

[O-]C(=O)C[C@H](c1[nH+]c2n(c1)cccc2)[NH3+]
Physiochemical Properties
Formula: C10H12N3O2
Mol.Weight: 206.22
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 54.46
TPSA: 86.32

Lipophilicity
ILOGP: 1.14
XLOGP3: -2.62
WLOGP: -2.15

MLOGP:-3.85
Silicos ITLogP: -0.08
Consensus LogP:-1.51

Water solubility
ESOL
LogS: 0.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.930000
Class: Highly soluble

Ali
LogS: 1.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.56
Solubility(mg/ml): 5.680000
Solubility(mol/l): 0.027500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.42
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: 2.63
82344868

[NH3+]C[C@@H]1Cc2cc[nH]c2c2c1c([nH]n2)C(=O)[O-]
Physiochemical Properties
Formula: C11H12N4O2
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 3
MR: 59.98
TPSA: 112.24

Lipophilicity
ILOGP: 0.40
XLOGP3: -2.57
WLOGP: -1.35

MLOGP:-3.96
Silicos ITLogP: 1.30
Consensus LogP:-1.23

Water solubility
ESOL
LogS: 0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.090000
Class: Highly soluble

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

SilicosIT
LogS: -2.71
Solubility(mg/ml): 0.453000
Solubility(mol/l): 0.001950
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.54
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: 3.31
13353968

[O-]C(=O)C[C@H]([C@H](C(=O)[O-])O)[NH3+]
Physiochemical Properties
Formula: C5H8NO5
Mol.Weight: 162.12
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 30.93
TPSA: 128.13

Lipophilicity
ILOGP: -0.04
XLOGP3: -4.49
WLOGP: -5.15

MLOGP:-5.46
Silicos ITLogP: -1.84
Consensus LogP:-3.40

Water solubility
ESOL
LogS: 2.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 1.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.48
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
96963211

[NH3+]C[C@@H]1Cc2oc(cc2c2c1c(no2)C(=O)[O-])C
Physiochemical Properties
Formula: C12H12N2O4
Mol.Weight: 248.23
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 1
MR: 60.78
TPSA: 106.94

Lipophilicity
ILOGP: 1.64
XLOGP3: -1.74
WLOGP: -0.51

MLOGP:-3.68
Silicos ITLogP: 1.52
Consensus LogP:-0.55

Water solubility
ESOL
LogS: -0.56
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.274000
Class: Very soluble

Ali
LogS: 0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.020000
Class: Highly soluble

SilicosIT
LogS: -3.10
Solubility(mg/ml): 0.196000
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: -9.05
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.96
4247307

N#Cc1[nH]c(nc1C#N)NC(=O)c1ccco1
Physiochemical Properties
Formula: C10H5N5O2
Mol.Weight: 227.18
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 54.50
TPSA: 118.50

Lipophilicity
ILOGP: -0.16
XLOGP3: 0.73
WLOGP: 0.81

MLOGP:-1.66
Silicos ITLogP: 1.01
Consensus LogP:0.15

Water solubility
ESOL
LogS: -1.95
Solubility(mg/ml): 2.570000
Solubility(mol/l): 0.011300
Class: Very soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.362000
Solubility(mol/l): 0.001600
Class: Soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.162000
Solubility(mol/l): 0.000713
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: -7.17
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.28
96896268

COc1cccc2c1cc(n2C)[C@@H](CC(=O)[O-])[NH3+]
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: 1
MR: 68.07
TPSA: 81.93

Lipophilicity
ILOGP: 1.55
XLOGP3: -1.88
WLOGP: -0.71

MLOGP:-3.14
Silicos ITLogP: 1.03
Consensus LogP:-0.63

Water solubility
ESOL
LogS: -0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.500000
Class: Very soluble

Ali
LogS: 0.68
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.780000
Class: Highly soluble

SilicosIT
LogS: -2.45
Solubility(mg/ml): 0.887000
Solubility(mol/l): 0.003570
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.15
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
1548895

[O-]C(=O)C1([NH3+])COc2c(OC1)cccc2
Physiochemical Properties
Formula: C10H11NO4
Mol.Weight: 209.20
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 1
MR: 50.76
TPSA: 86.23

Lipophilicity
ILOGP: 0.92
XLOGP3: -2.13
WLOGP: -1.81

MLOGP:-3.82
Silicos ITLogP: 0.56
Consensus LogP:-1.26

Water solubility
ESOL
LogS: -0.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.944000
Class: Very soluble

Ali
LogS: 0.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.050000
Class: Highly soluble

SilicosIT
LogS: -1.72
Solubility(mg/ml): 4.000000
Solubility(mol/l): 0.019100
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.09
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.60
82530079

[O-]C(=O)C[C@H]([NH3+])C(=O)N[C@H](CC)C
Physiochemical Properties
Formula: C8H16N2O3
Mol.Weight: 188.22
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 47.37
TPSA: 96.87

Lipophilicity
ILOGP: 1.08
XLOGP3: -2.79
WLOGP: -2.35

MLOGP:-3.99
Silicos ITLogP: -0.40
Consensus LogP:-1.69

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

Ali
LogS: 1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.264000
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: -9.43
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
4523463

[O-]C(=O)C[C@@H](C(=O)N[C@@H](C(=O)[O-])C)[NH3+]
Physiochemical Properties
Formula: C7H11N2O5
Mol.Weight: 203.17
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.57
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 42.39
TPSA: 137.00

Lipophilicity
ILOGP: 0.12
XLOGP3: -4.12
WLOGP: -5.01

MLOGP:-5.22
Silicos ITLogP: -1.67
Consensus LogP:-3.18

Water solubility
ESOL
LogS: 1.89
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.840000
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: -10.46
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
83338845

[O-]C(=O)C[C@H](c1nn2c(n1)N(C)CCCC2)[NH3+]
Physiochemical Properties
Formula: C10H17N5O2
Mol.Weight: 239.27
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.70
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 64.30
TPSA: 101.72

Lipophilicity
ILOGP: 1.44
XLOGP3: -2.97
WLOGP: -2.77

MLOGP:-3.62
Silicos ITLogP: -0.97
Consensus LogP:-1.78

Water solubility
ESOL
LogS: 0.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.370000
Class: Highly soluble

Ali
LogS: 1.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.452000
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: 3.62
82961226

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.04
82529297

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

Lipophilicity
ILOGP: 1.13
XLOGP3: -3.22
WLOGP: -2.74

MLOGP:-4.32
Silicos ITLogP: -0.62
Consensus LogP:-1.95

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97
83132957

[O-]C(=O)C[C@H](c1cc2c(s1)ccc(c2)F)[NH3+]
Physiochemical Properties
Formula: C11H10FNO2S
Mol.Weight: 239.27
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 60.16
TPSA: 96.01

Lipophilicity
ILOGP: 1.69
XLOGP3: -0.81
WLOGP: 0.56

MLOGP:-1.87
Silicos ITLogP: 3.07
Consensus LogP:0.53

Water solubility
ESOL
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.093000
Class: Very soluble

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

SilicosIT
LogS: -3.10
Solubility(mg/ml): 0.192000
Solubility(mol/l): 0.000802
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.33
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66
13353957

[O-]C(=O)C[C@@H]([C@@H](C(=O)[O-])O)[NH3+]
Physiochemical Properties
Formula: C5H8NO5
Mol.Weight: 162.12
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 30.93
TPSA: 128.13

Lipophilicity
ILOGP: -0.45
XLOGP3: -4.49
WLOGP: -5.15

MLOGP:-5.46
Silicos ITLogP: -1.84
Consensus LogP:-3.48

Water solubility
ESOL
LogS: 2.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 1.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.48
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
83340242

COC(=O)CNC(=O)[C@H]([NH3+])CO
Physiochemical Properties
Formula: C6H13N2O4
Mol.Weight: 177.18
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 40.37
TPSA: 103.27

Lipophilicity
ILOGP: -0.14
XLOGP3: -2.10
WLOGP: -3.12

MLOGP:-5.49
Silicos ITLogP: -1.35
Consensus LogP:-2.44

Water solubility
ESOL
LogS: 0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.030000
Class: Highly soluble

Ali
LogS: 0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.880000
Class: Highly soluble

SilicosIT
LogS: 0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.320000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.87
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.11
83327192

[O-]C(=O)C[C@H](c1ccc2c(n1)ccc(c2)C)[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: 1.53
XLOGP3: -1.30
WLOGP: -0.36

MLOGP:-2.62
Silicos ITLogP: 1.97
Consensus LogP:-0.16

Water solubility
ESOL
LogS: -0.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.206000
Class: Very soluble

Ali
LogS: 0.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.270000
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: -8.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.23
82961297

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

Lipophilicity
ILOGP: 0.55
XLOGP3: -4.37
WLOGP: -3.77

MLOGP:-5.13
Silicos ITLogP: -1.31
Consensus LogP:-2.80

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
83009794

[O-]C(=O)C[C@H](c1ccn2c(c1)ncc2C)[NH3+]
Physiochemical Properties
Formula: C11H13N3O2
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 58.53
TPSA: 85.07

Lipophilicity
ILOGP: 1.43
XLOGP3: -1.73
WLOGP: -1.26

MLOGP:-3.55
Silicos ITLogP: 0.40
Consensus LogP:-0.94

Water solubility
ESOL
LogS: -0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.470000
Class: Very soluble

Ali
LogS: 0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.870000
Class: Highly soluble

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.470000
Solubility(mol/l): 0.011300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.87
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: 2.26
82529239

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

Lipophilicity
ILOGP: 0.51
XLOGP3: -3.47
WLOGP: -2.96

MLOGP:-4.42
Silicos ITLogP: -0.63
Consensus LogP:-2.19

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

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

SilicosIT
LogS: -0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.638000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.81
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.16
82530078

[O-]C(=O)C[C@H]([NH3+])C(=O)N[C@@H](CC)C
Physiochemical Properties
Formula: C8H16N2O3
Mol.Weight: 188.22
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 47.37
TPSA: 96.87

Lipophilicity
ILOGP: 1.07
XLOGP3: -2.79
WLOGP: -2.35

MLOGP:-3.99
Silicos ITLogP: -0.40
Consensus LogP:-1.69

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

Ali
LogS: 1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.264000
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: -9.43
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
71700358

OCC[NH2+][C@H]([C@H](c1ccc2c(c1)CCC2)O)C
Physiochemical Properties
Formula: C14H22NO2
Mol.Weight: 236.33
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.57
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 69.64
TPSA: 57.07

Lipophilicity
ILOGP: 2.27
XLOGP3: 1.23
WLOGP: -0.17

MLOGP:-2.28
Silicos ITLogP: 2.58
Consensus LogP:0.73

Water solubility
ESOL
LogS: -2.01
Solubility(mg/ml): 2.300000
Solubility(mol/l): 0.009740
Class: Soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.230000
Solubility(mol/l): 0.009420
Class: Soluble

SilicosIT
LogS: -3.43
Solubility(mg/ml): 0.087800
Solubility(mol/l): 0.000372
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: -6.87
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: 2.78
24632618

[O-]C(=O)[C@H](Cc1c([O-])noc1C(C)(C)C)[NH3+]
Physiochemical Properties
Formula: C10H15N2O4
Mol.Weight: 227.24
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 54.28
TPSA: 116.86

Lipophilicity
ILOGP: 1.14
XLOGP3: -1.28
WLOGP: -0.98

MLOGP:-3.63
Silicos ITLogP: 0.55
Consensus LogP:-0.84

Water solubility
ESOL
LogS: -0.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.389000
Class: Very soluble

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

SilicosIT
LogS: -1.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.044700
Class: 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: 3.64
77401794

[O-]C(=O)C[C@@](c1c[nH]c2c1cccc2)(C(C)C)[NH3+]
Physiochemical Properties
Formula: C14H18N2O2
Mol.Weight: 246.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.98
TPSA: 83.56

Lipophilicity
ILOGP: 1.44
XLOGP3: -0.69
WLOGP: 0.29

MLOGP:-2.31
Silicos ITLogP: 2.32
Consensus LogP:0.21

Water solubility
ESOL
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.091500
Class: Very soluble

Ali
LogS: -0.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.257000
Class: Very soluble

SilicosIT
LogS: -3.58
Solubility(mg/ml): 0.064800
Solubility(mol/l): 0.000263
Class: 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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.41
83014053

[O-]C(=O)C[C@H](c1ccc2c(c1)onc2C)[NH3+]
Physiochemical Properties
Formula: C11H12N2O3
Mol.Weight: 220.22
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 57.35
TPSA: 93.80

Lipophilicity
ILOGP: 1.53
XLOGP3: -1.78
WLOGP: -0.77

MLOGP:-3.15
Silicos ITLogP: 1.36
Consensus LogP:-0.56

Water solubility
ESOL
LogS: -0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.499000
Class: Very soluble

Ali
LogS: 0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.120000
Class: Highly soluble

SilicosIT
LogS: -2.78
Solubility(mg/ml): 0.368000
Solubility(mol/l): 0.001670
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.91
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.85
83104643

Cc1cc2C[C@@]([NH3+])(CN(c2c(c1)C)C)C(=O)[O-]
Physiochemical Properties
Formula: C13H18N2O2
Mol.Weight: 234.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 69.81
TPSA: 71.01

Lipophilicity
ILOGP: 1.43
XLOGP3: -0.96
WLOGP: -1.35

MLOGP:-2.41
Silicos ITLogP: 1.47
Consensus LogP:-0.36

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

Ali
LogS: -0.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.899000
Class: Very soluble

SilicosIT
LogS: -2.74
Solubility(mg/ml): 0.430000
Solubility(mol/l): 0.001840
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.41
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.49
96895661

COc1ccc2c(c1)cc(cn2)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 66.61
TPSA: 89.89

Lipophilicity
ILOGP: 1.55
XLOGP3: -1.73
WLOGP: -0.66

MLOGP:-3.18
Silicos ITLogP: 1.51
Consensus LogP:-0.50

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

Ali
LogS: 0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.270000
Class: Highly soluble

SilicosIT
LogS: -3.30
Solubility(mg/ml): 0.123000
Solubility(mol/l): 0.000499
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.03
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25
96881768

CCc1ccc2c(c1)C[C@@]([NH3+])(CCN2C)C(=O)[O-]
Physiochemical Properties
Formula: C14H20N2O2
Mol.Weight: 248.32
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 74.46
TPSA: 71.01

Lipophilicity
ILOGP: 1.88
XLOGP3: -0.54
WLOGP: -1.02

MLOGP:-2.15
Silicos ITLogP: 1.59
Consensus LogP:-0.05

Water solubility
ESOL
LogS: -1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.070100
Class: Very soluble

Ali
LogS: -0.48
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.330000
Class: Very soluble

SilicosIT
LogS: -3.03
Solubility(mg/ml): 0.231000
Solubility(mol/l): 0.000931
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.85
77371027

CC(c1ccc(cc1)C[C@@](CC(=O)[O-])([NH3+])C)C
Physiochemical Properties
Formula: C14H21NO2
Mol.Weight: 235.32
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 69.05
TPSA: 67.77

Lipophilicity
ILOGP: 2.24
XLOGP3: -0.16
WLOGP: 0.49

MLOGP:-1.17
Silicos ITLogP: 2.56
Consensus LogP:0.79

Water solubility
ESOL
LogS: -1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.074200
Class: Very soluble

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

SilicosIT
LogS: -3.49
Solubility(mg/ml): 0.076500
Solubility(mol/l): 0.000325
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.85
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01
82379079

[O-]C(=O)[C@@H](Cc1nc2c([nH]1)cccn2)[NH3+]
Physiochemical Properties
Formula: C9H10N4O2
Mol.Weight: 206.20
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 52.26
TPSA: 109.34

Lipophilicity
ILOGP: 0.20
XLOGP3: -2.54
WLOGP: -2.14

MLOGP:-4.29
Silicos ITLogP: 0.49
Consensus LogP:-1.65

Water solubility
ESOL
LogS: 0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.720000
Class: Highly soluble

Ali
LogS: 0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.140000
Class: Highly soluble

SilicosIT
LogS: -2.01
Solubility(mg/ml): 2.000000
Solubility(mol/l): 0.009710
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: -9.36
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: 2.39
83069231

[O-]C(=O)[C@]1(Cc2cc(Cl)ccc2OC1)[NH3+]
Physiochemical Properties
Formula: C10H10ClNO3
Mol.Weight: 227.64
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 54.24
TPSA: 77.00

Lipophilicity
ILOGP: 1.37
XLOGP3: -1.21
WLOGP: -0.99

MLOGP:-2.69
Silicos ITLogP: 1.54
Consensus LogP:-0.40

Water solubility
ESOL
LogS: -0.72
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.191000
Class: Very soluble

Ali
LogS: 0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.220000
Class: Highly soluble

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.578000
Solubility(mol/l): 0.002540
Class: 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: 2.62
83075974

[O-]C(=O)C[C@@H]([NH3+])c1c[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: 1.22
XLOGP3: -1.04
WLOGP: -0.17

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

Water solubility
ESOL
LogS: -0.75
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.177000
Class: Very soluble

Ali
LogS: -0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.593000
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: -8.46
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.36
37809157

CCCN(C(=O)[C@@H]([NH3+])C)Cc1ccc(cc1)C#N
Physiochemical Properties
Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 1
MR: 72.03
TPSA: 71.74

Lipophilicity
ILOGP: 2.40
XLOGP3: 1.32
WLOGP: 0.78

MLOGP:-2.51
Silicos ITLogP: 1.81
Consensus LogP:0.76

Water solubility
ESOL
LogS: -2.05
Solubility(mg/ml): 2.200000
Solubility(mol/l): 0.008920
Class: Soluble

Ali
LogS: -2.43
Solubility(mg/ml): 0.920000
Solubility(mol/l): 0.003740
Class: Soluble

SilicosIT
LogS: -3.45
Solubility(mg/ml): 0.086800
Solubility(mol/l): 0.000352
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.87
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
74322300

OCC[NH+]([C@@H](c1nc2c([nH]1)cc(cc2)CC)C)C
Physiochemical Properties
Formula: C14H22N3O
Mol.Weight: 248.34
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 75.38
TPSA: 53.35

Lipophilicity
ILOGP: 2.27
XLOGP3: 1.87
WLOGP: 0.37

MLOGP:-2.37
Silicos ITLogP: 2.68
Consensus LogP:0.96

Water solubility
ESOL
LogS: -2.60
Solubility(mg/ml): 0.627000
Solubility(mol/l): 0.002520
Class: Soluble

Ali
LogS: -2.61
Solubility(mg/ml): 0.607000
Solubility(mol/l): 0.002440
Class: Soluble

SilicosIT
LogS: -4.10
Solubility(mg/ml): 0.019600
Solubility(mol/l): 0.000079
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: -6.49
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.71
82530077

[O-]C(=O)C[C@@H]([NH3+])C(=O)N[C@H](CC)C
Physiochemical Properties
Formula: C8H16N2O3
Mol.Weight: 188.22
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 47.37
TPSA: 96.87

Lipophilicity
ILOGP: 1.18
XLOGP3: -2.79
WLOGP: -2.35

MLOGP:-3.99
Silicos ITLogP: -0.40
Consensus LogP:-1.67

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

Ali
LogS: 1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.264000
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: -9.43
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
4523461

[O-]C(=O)C[C@H](C(=O)N[C@H](C(=O)[O-])C)[NH3+]
Physiochemical Properties
Formula: C7H11N2O5
Mol.Weight: 203.17
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.57
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 42.39
TPSA: 137.00

Lipophilicity
ILOGP: 0.30
XLOGP3: -4.12
WLOGP: -5.01

MLOGP:-5.22
Silicos ITLogP: -1.67
Consensus LogP:-3.14

Water solubility
ESOL
LogS: 1.89
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.840000
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: -10.46
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
77327829

[O-]C(=O)C[C@](c1ccc2c(c1)nc[nH]2)([NH3+])C
Physiochemical Properties
Formula: C11H13N3O2
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 59.16
TPSA: 96.45

Lipophilicity
ILOGP: 0.80
XLOGP3: -2.21
WLOGP: -0.95

MLOGP:-3.29
Silicos ITLogP: 1.20
Consensus LogP:-0.89

Water solubility
ESOL
LogS: -0.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.944000
Class: Very soluble

Ali
LogS: 0.72
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.210000
Class: Highly soluble

SilicosIT
LogS: -2.77
Solubility(mg/ml): 0.369000
Solubility(mol/l): 0.001680
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.05
83037488

[O-]C(=O)[C@@H](c1nc2c(s1)cc(cc2)C)[NH3+]
Physiochemical Properties
Formula: C10H10N2O2S
Mol.Weight: 222.26
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 58.15
TPSA: 108.90

Lipophilicity
ILOGP: 1.56
XLOGP3: -0.85
WLOGP: -0.69

MLOGP:-3.15
Silicos ITLogP: 2.25
Consensus LogP:-0.18

Water solubility
ESOL
LogS: -0.99
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.101000
Class: Very soluble

Ali
LogS: -0.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.111000
Class: Very soluble

SilicosIT
LogS: -2.43
Solubility(mg/ml): 0.830000
Solubility(mol/l): 0.003730
Class: 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: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.84
82529299

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

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

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

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

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

SilicosIT
LogS: -0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.679000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.72
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.92
83322696

[O-]C(=O)C[C@H](c1nn2c(n1)N(C)CCC2)[NH3+]
Physiochemical Properties
Formula: C9H15N5O2
Mol.Weight: 225.25
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 59.49
TPSA: 101.72

Lipophilicity
ILOGP: 1.44
XLOGP3: -3.33
WLOGP: -3.16

MLOGP:-3.92
Silicos ITLogP: -1.20
Consensus LogP:-2.04

Water solubility
ESOL
LogS: 0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.730000
Class: Highly soluble

Ali
LogS: 1.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.857000
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: -10.04
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: 3.38
83047694

[O-]C(=O)C[C@@H]([NH3+])c1cn2c(n1)sc(c2)C
Physiochemical Properties
Formula: C9H11N3O2S
Mol.Weight: 225.27
Heavy atoms: 15
Aromatic heavy atoms:8
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 56.41
TPSA: 113.31

Lipophilicity
ILOGP: 1.42
XLOGP3: -1.59
WLOGP: -1.20

MLOGP:-3.84
Silicos ITLogP: 1.07
Consensus LogP:-0.83

Water solubility
ESOL
LogS: -0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.370000
Class: Very soluble

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

SilicosIT
LogS: -1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.060500
Class: 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: 3.17
83050689

[O-]C(=O)[C@]1(Cc2cc(F)ccc2SC1)[NH3+]
Physiochemical Properties
Formula: C10H10FNO2S
Mol.Weight: 227.26
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 54.42
TPSA: 93.07

Lipophilicity
ILOGP: 1.13
XLOGP3: -1.20
WLOGP: -0.38

MLOGP:-1.99
Silicos ITLogP: 1.88
Consensus LogP:-0.11

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

Ali
LogS: -0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.549000
Class: Very soluble

SilicosIT
LogS: -2.63
Solubility(mg/ml): 0.535000
Solubility(mol/l): 0.002360
Class: 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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.05
75809622

[NH3+]C[C@@H]1Cc2[nH+]c([nH]c2c2c1c([nH]n2)C(=O)[O-])C
Physiochemical Properties
Formula: C11H14N5O2
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 4
MR: 63.64
TPSA: 126.38

Lipophilicity
ILOGP: 0.27
XLOGP3: -2.79
WLOGP: -2.23

MLOGP:-4.35
Silicos ITLogP: 1.26
Consensus LogP:-1.57

Water solubility
ESOL
LogS: 0.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.260000
Class: Highly soluble

Ali
LogS: 0.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.900000
Class: Highly soluble

SilicosIT
LogS: -2.72
Solubility(mg/ml): 0.469000
Solubility(mol/l): 0.001890
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: -9.80
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: 3.60
83104311

[O-]C(=O)C[C@H](c1ccc2c(c1)N(C)CCC2)[NH3+]
Physiochemical Properties
Formula: C13H18N2O2
Mol.Weight: 234.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 69.62
TPSA: 71.01

Lipophilicity
ILOGP: 1.55
XLOGP3: -1.45
WLOGP: -1.21

MLOGP:-2.41
Silicos ITLogP: 1.34
Consensus LogP:-0.44

Water solubility
ESOL
LogS: -0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.361000
Class: Very soluble

Ali
LogS: 0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.900000
Class: Highly soluble

SilicosIT
LogS: -2.43
Solubility(mg/ml): 0.879000
Solubility(mol/l): 0.003750
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.76
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
83262841

OC[C@@H]1CC[C@@H](C[NH2+]1)N(C(C)(C)C)C(=O)[O-]
Physiochemical Properties
Formula: C11H22N2O3
Mol.Weight: 230.30
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.91
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 64.87
TPSA: 80.21

Lipophilicity
ILOGP: 2.08
XLOGP3: -1.99
WLOGP: -1.86

MLOGP:-3.36
Silicos ITLogP: -0.26
Consensus LogP:-1.08

Water solubility
ESOL
LogS: 0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.780000
Class: Highly soluble

Ali
LogS: 0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.750000
Class: Highly soluble

SilicosIT
LogS: -0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.242000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.12
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.90
83014849

[O-]C(=O)C[C@H](c1ccc2c(c1)nnn2C)[NH3+]
Physiochemical Properties
Formula: C10H12N4O2
Mol.Weight: 220.23
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.30
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 57.16
TPSA: 98.48

Lipophilicity
ILOGP: 1.05
XLOGP3: -2.76
WLOGP: -1.93

MLOGP:-3.17
Silicos ITLogP: -0.08
Consensus LogP:-1.38

Water solubility
ESOL
LogS: 0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.070000
Class: Highly soluble

Ali
LogS: 1.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.58
Solubility(mg/ml): 5.850000
Solubility(mol/l): 0.026500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.60
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: 2.38
83100900

[O-]C(=O)C[C@H](c1ccn2c(c1)nc(c2C)C)[NH3+]
Physiochemical Properties
Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 63.50
TPSA: 85.07

Lipophilicity
ILOGP: 1.42
XLOGP3: -1.33
WLOGP: -0.95

MLOGP:-3.27
Silicos ITLogP: 0.90
Consensus LogP:-0.65

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

Ali
LogS: 0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.100000
Class: Highly soluble

SilicosIT
LogS: -2.34
Solubility(mg/ml): 1.080000
Solubility(mol/l): 0.004610
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.67
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: 2.42
82950619

[O-]C(=O)C[C@@H]([NH3+])c1ccn2c1COCC2
Physiochemical Properties
Formula: C10H14N2O3
Mol.Weight: 210.23
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 52.81
TPSA: 81.93

Lipophilicity
ILOGP: 1.28
XLOGP3: -3.83
WLOGP: -2.03

MLOGP:-4.31
Silicos ITLogP: 0.23
Consensus LogP:-1.73

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

Ali
LogS: 2.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.149000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.30
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: 3.01
83333691

[O-]C(=O)[C@@H](Cc1ccc2c(n1)ccc(c2)F)[NH3+]
Physiochemical Properties
Formula: C12H11FN2O2
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 60.08
TPSA: 80.66

Lipophilicity
ILOGP: 1.44
XLOGP3: -1.00
WLOGP: -0.30

MLOGP:-2.48
Silicos ITLogP: 1.89
Consensus LogP:-0.09

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

Ali
LogS: -0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.620000
Class: Very soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.082200
Solubility(mol/l): 0.000351
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.20
82530082

[NH3+][C@@H](C(=O)NC(C)(C)C)CC(=O)[O-]
Physiochemical Properties
Formula: C8H16N2O3
Mol.Weight: 188.22
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 47.40
TPSA: 96.87

Lipophilicity
ILOGP: 1.02
XLOGP3: -3.13
WLOGP: -2.35

MLOGP:-3.99
Silicos ITLogP: -0.55
Consensus LogP:-1.80

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

Ali
LogS: 1.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.56
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.275000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.67
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.02
96894219

Cc1ccc(cc1)c1ncc(o1)C[C@@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C15H19N2O
Mol.Weight: 243.32
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 76.66
TPSA: 42.64

Lipophilicity
ILOGP: 3.18
XLOGP3: 2.78
WLOGP: 1.54

MLOGP:-1.57
Silicos ITLogP: 3.73
Consensus LogP:1.93

Water solubility
ESOL
LogS: -3.35
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000442
Class: Soluble

Ali
LogS: -3.33
Solubility(mg/ml): 0.113000
Solubility(mol/l): 0.000466
Class: Soluble

SilicosIT
LogS: -5.48
Solubility(mg/ml): 0.000798
Solubility(mol/l): 0.000003
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: -5.81
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.47
2560921

O=C([C@@H](NC(=O)[C@@H]([NH3+])C)C)N[C@H](C(=O)N)C
Physiochemical Properties
Formula: C9H19N4O3
Mol.Weight: 231.27
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 7
H-bond acceptors: 3
H-bond donors: 4
MR: 58.25
TPSA: 128.93

Lipophilicity
ILOGP: 0.23
XLOGP3: -2.51
WLOGP: -2.89

MLOGP:-5.38
Silicos ITLogP: -1.48
Consensus LogP:-2.41

Water solubility
ESOL
LogS: 0.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.880000
Class: Highly soluble

Ali
LogS: 0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.220000
Class: Highly soluble

SilicosIT
LogS: -0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.374000
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: -9.49
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: 2.63
82929459

[O-]C(=O)C[C@H](c1ccn2c(c1)ncc2)[NH3+]
Physiochemical Properties
Formula: C10H11N3O2
Mol.Weight: 205.21
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 53.57
TPSA: 85.07

Lipophilicity
ILOGP: 1.15
XLOGP3: -2.13
WLOGP: -1.57

MLOGP:-3.85
Silicos ITLogP: -0.08
Consensus LogP:-1.30

Water solubility
ESOL
LogS: -0.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.963000
Class: Very soluble

Ali
LogS: 0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.460000
Class: Highly soluble

SilicosIT
LogS: -1.56
Solubility(mg/ml): 5.650000
Solubility(mol/l): 0.027500
Class: 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: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.08
82953107

[O-]C(=O)C[C@@H]([NH3+])c1n[nH]c2c1ccs2
Physiochemical Properties
Formula: C8H9N3O2S
Mol.Weight: 211.24
Heavy atoms: 14
Aromatic heavy atoms:8
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 52.35
TPSA: 124.69

Lipophilicity
ILOGP: 0.64
XLOGP3: -2.29
WLOGP: -1.28

MLOGP:-3.75
Silicos ITLogP: 1.69
Consensus LogP:-1.00

Water solubility
ESOL
LogS: 0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.170000
Class: Highly soluble

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

SilicosIT
LogS: -1.66
Solubility(mg/ml): 4.670000
Solubility(mol/l): 0.022100
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.93
82530081

CCN(C(=O)[C@H](CC(=O)[O-])[NH3+])CC
Physiochemical Properties
Formula: C8H16N2O3
Mol.Weight: 188.22
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 47.46
TPSA: 88.08

Lipophilicity
ILOGP: 1.08
XLOGP3: -3.20
WLOGP: -2.39

MLOGP:-3.99
Silicos ITLogP: -0.67
Consensus LogP:-1.84

Water solubility
ESOL
LogS: 1.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.92
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.604000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.72
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.02
77331935

[O-]C(=O)C[C@](c1ccc2c(c1)CCO2)([NH3+])C
Physiochemical Properties
Formula: C12H15NO3
Mol.Weight: 221.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 58.85
TPSA: 77.00

Lipophilicity
ILOGP: 1.76
XLOGP3: -1.77
WLOGP: -0.89

MLOGP:-2.68
Silicos ITLogP: 1.69
Consensus LogP:-0.38

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

Ali
LogS: 0.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.660000
Class: Highly soluble

SilicosIT
LogS: -2.55
Solubility(mg/ml): 0.621000
Solubility(mol/l): 0.002810
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.91
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: 2.44
82961298

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
83128578

CCOc1ccc2c(c1)C[C@](CO2)([NH3+])C(=O)[O-]
Physiochemical Properties
Formula: C12H15NO4
Mol.Weight: 237.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 60.53
TPSA: 86.23

Lipophilicity
ILOGP: 1.86
XLOGP3: -1.50
WLOGP: -1.25

MLOGP:-3.24
Silicos ITLogP: 1.28
Consensus LogP:-0.57

Water solubility
ESOL
LogS: -0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.372000
Class: Very soluble

Ali
LogS: 0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.570000
Class: Highly soluble

SilicosIT
LogS: -2.51
Solubility(mg/ml): 0.731000
Solubility(mol/l): 0.003080
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.81
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.89
39058349

CO[C@@H]([C@@H](C(=O)[O-])[NH3+])C(=O)O
Physiochemical Properties
Formula: C5H9NO5
Mol.Weight: 163.13
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 32.80
TPSA: 114.30

Lipophilicity
ILOGP: 0.34
XLOGP3: -3.88
WLOGP: -3.55

MLOGP:-5.46
Silicos ITLogP: -1.69
Consensus LogP:-2.85

Water solubility
ESOL
LogS: 1.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 1.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.05
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.64
39135591

[O-]C(=O)C[C@@H]([NH3+])C(=O)NCC
Physiochemical Properties
Formula: C6H12N2O3
Mol.Weight: 160.17
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 37.75
TPSA: 96.87

Lipophilicity
ILOGP: 0.26
XLOGP3: -3.75
WLOGP: -3.13

MLOGP:-4.67
Silicos ITLogP: -1.00
Consensus LogP:-2.46

Water solubility
ESOL
LogS: 1.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.743000
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: -9.94
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.83
1605645

[NH3+][C@@H](C(=O)NCC(=O)N)C(C)C
Physiochemical Properties
Formula: C7H16N3O2
Mol.Weight: 174.22
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 45.64
TPSA: 99.83

Lipophilicity
ILOGP: 0.60
XLOGP3: -1.06
WLOGP: -2.15

MLOGP:-4.73
Silicos ITLogP: -1.03
Consensus LogP:-1.67

Water solubility
ESOL
LogS: 0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.200000
Class: Highly soluble

Ali
LogS: -0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.283000
Class: Very soluble

SilicosIT
LogS: -0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.413000
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.84
96877478

Fc1cc2C[C@@]([NH3+])(CSc2c(c1)C)C(=O)[O-]
Physiochemical Properties
Formula: C11H12FNO2S
Mol.Weight: 241.28
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 59.39
TPSA: 93.07

Lipophilicity
ILOGP: 1.56
XLOGP3: -0.84
WLOGP: -0.07

MLOGP:-1.70
Silicos ITLogP: 2.36
Consensus LogP:0.26

Water solubility
ESOL
LogS: -1.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.095900
Class: Very soluble

Ali
LogS: -0.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.232000
Class: Very soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.233000
Solubility(mol/l): 0.000966
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.37
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.14
1731777

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.04
77365777

[O-]C(=O)C[C@](c1ccc2c(c1)nc([nH]2)C)([NH3+])C
Physiochemical Properties
Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 64.12
TPSA: 96.45

Lipophilicity
ILOGP: 0.90
XLOGP3: -1.81
WLOGP: -0.64

MLOGP:-3.00
Silicos ITLogP: 1.70
Consensus LogP:-0.57

Water solubility
ESOL
LogS: -0.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.457000
Class: Very soluble

Ali
LogS: 0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.000000
Class: Highly soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.161000
Solubility(mol/l): 0.000690
Class: 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: 2.22
83321930

[O-]C(=O)C[C@H](c1nc2n(n1)CCCCC2)[NH3+]
Physiochemical Properties
Formula: C10H16N4O2
Mol.Weight: 224.26
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.70
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 56.93
TPSA: 98.48

Lipophilicity
ILOGP: 1.13
XLOGP3: -2.78
WLOGP: -1.90

MLOGP:-3.90
Silicos ITLogP: 0.03
Consensus LogP:-1.48

Water solubility
ESOL
LogS: 0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.070000
Class: Highly soluble

Ali
LogS: 1.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.126000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.64
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: 3.40
96963158

[NH3+]C[C@@H]1Cc2[nH+]c([nH]c2c2c1c(no2)C(=O)[O-])C
Physiochemical Properties
Formula: C11H13N4O3
Mol.Weight: 249.25
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 3
MR: 61.55
TPSA: 123.73

Lipophilicity
ILOGP: 0.80
XLOGP3: -2.63
WLOGP: -1.96

MLOGP:-4.35
Silicos ITLogP: 1.13
Consensus LogP:-1.40

Water solubility
ESOL
LogS: -0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.983000
Class: Very soluble

Ali
LogS: 0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.800000
Class: Highly soluble

SilicosIT
LogS: -2.73
Solubility(mg/ml): 0.467000
Solubility(mol/l): 0.001870
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.69
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 4.01
43764019

CC([NH2+][C@@H]1CCCC[C@@]1(O)c1ccccc1)C
Physiochemical Properties
Formula: C15H24NO
Mol.Weight: 234.36
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 72.85
TPSA: 36.84

Lipophilicity
ILOGP: 2.90
XLOGP3: 2.53
WLOGP: 1.68

MLOGP:-1.15
Silicos ITLogP: 2.93
Consensus LogP:1.78

Water solubility
ESOL
LogS: -2.95
Solubility(mg/ml): 0.263000
Solubility(mol/l): 0.001120
Class: Soluble

Ali
LogS: -2.95
Solubility(mg/ml): 0.263000
Solubility(mol/l): 0.001120
Class: Soluble

SilicosIT
LogS: -4.13
Solubility(mg/ml): 0.017400
Solubility(mol/l): 0.000074
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: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
82530076

[O-]C(=O)C[C@@H]([NH3+])C(=O)N[C@@H](CC)C
Physiochemical Properties
Formula: C8H16N2O3
Mol.Weight: 188.22
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 47.37
TPSA: 96.87

Lipophilicity
ILOGP: 1.41
XLOGP3: -2.79
WLOGP: -2.35

MLOGP:-3.99
Silicos ITLogP: -0.40
Consensus LogP:-1.62

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

Ali
LogS: 1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.264000
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: -9.43
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
83009951

[O-]C(=O)C[C@H]([NH3+])c1cccc2c1c(C)n[nH]2
Physiochemical Properties
Formula: C11H13N3O2
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 59.43
TPSA: 96.45

Lipophilicity
ILOGP: 0.53
XLOGP3: -1.94
WLOGP: -1.03

MLOGP:-3.15
Silicos ITLogP: 1.49
Consensus LogP:-0.82

Water solubility
ESOL
LogS: -0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.638000
Class: Very soluble

Ali
LogS: 0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.730000
Class: Highly soluble

SilicosIT
LogS: -2.77
Solubility(mg/ml): 0.369000
Solubility(mol/l): 0.001680
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 2.15
16431312

O=C(c1n[nH]cn1)Nc1ccc2c(c1)OCO2
Physiochemical Properties
Formula: C10H8N4O3
Mol.Weight: 232.20
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 56.66
TPSA: 89.13

Lipophilicity
ILOGP: 0.91
XLOGP3: 0.97
WLOGP: 0.59

MLOGP:-0.20
Silicos ITLogP: 1.01
Consensus LogP:0.66

Water solubility
ESOL
LogS: -2.17
Solubility(mg/ml): 1.560000
Solubility(mol/l): 0.006740
Class: Soluble

Ali
LogS: -2.43
Solubility(mg/ml): 0.864000
Solubility(mol/l): 0.003720
Class: Soluble

SilicosIT
LogS: -3.14
Solubility(mg/ml): 0.168000
Solubility(mol/l): 0.000723
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.28
82929236

[O-]C(=O)C[C@H](c1ccc2c(c1)occ2)[NH3+]
Physiochemical Properties
Formula: C11H11NO3
Mol.Weight: 205.21
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 54.59
TPSA: 80.91

Lipophilicity
ILOGP: 1.17
XLOGP3: -1.57
WLOGP: -0.47

MLOGP:-3.13
Silicos ITLogP: 1.40
Consensus LogP:-0.52

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

Ali
LogS: 0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.390000
Class: Highly soluble

SilicosIT
LogS: -2.76
Solubility(mg/ml): 0.356000
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: -8.67
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: 2.57
96983827

[O-]C(=O)[C@]1([NH3+])Cc2c(C1)c([nH]n2)c1cncnn1
Physiochemical Properties
Formula: C10H10N6O2
Mol.Weight: 246.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.30
Rotatable bonds: 2
H-bond acceptors: 6
H-bond donors: 2
MR: 58.67
TPSA: 135.12

Lipophilicity
ILOGP: 0.11
XLOGP3: -4.25
WLOGP: -2.91

MLOGP:-4.93
Silicos ITLogP: 0.30
Consensus LogP:-2.34

Water solubility
ESOL
LogS: 0.99
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.790000
Class: Highly soluble

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

SilicosIT
LogS: -2.48
Solubility(mg/ml): 0.825000
Solubility(mol/l): 0.003350
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: -10.82
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.36
76690471

[NH3+]C[C@@H]1Cc2ccn(c2c2c1c([nH]n2)C(=O)[O-])C
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 64.88
TPSA: 101.38

Lipophilicity
ILOGP: 1.03
XLOGP3: -2.62
WLOGP: -1.34

MLOGP:-3.68
Silicos ITLogP: 0.74
Consensus LogP:-1.17

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

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

SilicosIT
LogS: -2.27
Solubility(mg/ml): 1.320000
Solubility(mol/l): 0.005360
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.66
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: 3.44
35498027

CC[C@@H](c1ccc(s1)Cl)[NH2+]C
Physiochemical Properties
Formula: C8H13ClNS
Mol.Weight: 190.71
Heavy atoms: 11
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 1
MR: 52.78
TPSA: 44.85

Lipophilicity
ILOGP: 2.87
XLOGP3: 2.90
WLOGP: 1.72

MLOGP:-1.57
Silicos ITLogP: 3.60
Consensus LogP:1.90

Water solubility
ESOL
LogS: -2.99
Solubility(mg/ml): 0.196000
Solubility(mol/l): 0.001030
Class: Soluble

Ali
LogS: -3.50
Solubility(mg/ml): 0.060000
Solubility(mol/l): 0.000314
Class: Soluble

SilicosIT
LogS: -3.56
Solubility(mg/ml): 0.052000
Solubility(mol/l): 0.000273
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: -5.40
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.89
83111995

COc1cccc2c1N(C)C[C@@](C2)([NH3+])C(=O)[O-]
Physiochemical Properties
Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 66.37
TPSA: 80.24

Lipophilicity
ILOGP: 1.37
XLOGP3: -1.72
WLOGP: -1.96

MLOGP:-3.24
Silicos ITLogP: 0.51
Consensus LogP:-1.01

Water solubility
ESOL
LogS: -0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.446000
Class: Very soluble

Ali
LogS: 0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.540000
Class: Highly soluble

SilicosIT
LogS: -2.09
Solubility(mg/ml): 1.920000
Solubility(mol/l): 0.008150
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.96
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58
83010289

[O-]C(=O)C[C@@H]([NH3+])c1cccc2c1[nH]c(n2)C
Physiochemical Properties
Formula: C11H13N3O2
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 59.43
TPSA: 96.45

Lipophilicity
ILOGP: 0.79
XLOGP3: -2.00
WLOGP: -1.03

MLOGP:-3.29
Silicos ITLogP: 1.49
Consensus LogP:-0.81

Water solubility
ESOL
LogS: -0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.696000
Class: Very soluble

Ali
LogS: 0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.150000
Class: Highly soluble

SilicosIT
LogS: -2.77
Solubility(mg/ml): 0.369000
Solubility(mol/l): 0.001680
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 2.38
82378242

[O-]C(=O)C[C@H](c1ccc2c(c1)OCC2)[NH3+]
Physiochemical Properties
Formula: C11H13NO3
Mol.Weight: 207.23
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 54.16
TPSA: 77.00

Lipophilicity
ILOGP: 1.43
XLOGP3: -1.96
WLOGP: -1.28

MLOGP:-2.96
Silicos ITLogP: 1.49
Consensus LogP:-0.66

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

Ali
LogS: 0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.340000
Class: Highly soluble

SilicosIT
LogS: -2.16
Solubility(mg/ml): 1.420000
Solubility(mol/l): 0.006870
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.96
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
83009721

[O-]C(=O)[C@@H](Cc1cn2c(n1)c(C)ccc2)[NH3+]
Physiochemical Properties
Formula: C11H13N3O2
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 58.53
TPSA: 85.07

Lipophilicity
ILOGP: 1.56
XLOGP3: -1.17
WLOGP: -1.45

MLOGP:-3.55
Silicos ITLogP: 0.40
Consensus LogP:-0.84

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

Ali
LogS: -0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.752000
Class: Very soluble

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.470000
Solubility(mol/l): 0.011300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.47
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.64
92730025

C1CC[NH+]([C@H](C1)c1ncc[nH]1)Cc1n[nH]cc1
Physiochemical Properties
Formula: C12H18N5
Mol.Weight: 232.30
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 69.88
TPSA: 61.80

Lipophilicity
ILOGP: 1.35
XLOGP3: 0.64
WLOGP: -0.41

MLOGP:-3.46
Silicos ITLogP: 2.04
Consensus LogP:0.03

Water solubility
ESOL
LogS: -1.92
Solubility(mg/ml): 2.790000
Solubility(mol/l): 0.012000
Class: Very soluble

Ali
LogS: -1.51
Solubility(mg/ml): 7.130000
Solubility(mol/l): 0.030700
Class: Very soluble

SilicosIT
LogS: -3.50
Solubility(mg/ml): 0.074100
Solubility(mol/l): 0.000319
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: -7.26
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: 2.63
38761467

[NH3+]CC(=O)N=c1[nH]c2c([nH]1)cccc2
Physiochemical Properties
Formula: C9H11N4O
Mol.Weight: 191.21
Heavy atoms: 14
Aromatic heavy atoms:9
Fraction Csp3: 0.11
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 53.05
TPSA: 88.65

Lipophilicity
ILOGP: 1.61
XLOGP3: 0.21
WLOGP: -0.83

MLOGP:-3.96
Silicos ITLogP: 1.77
Consensus LogP:-0.24

Water solubility
ESOL
LogS: -1.50
Solubility(mg/ml): 6.030000
Solubility(mol/l): 0.031500
Class: Very soluble

Ali
LogS: -1.63
Solubility(mg/ml): 4.470000
Solubility(mol/l): 0.023400
Class: Very soluble

SilicosIT
LogS: -2.96
Solubility(mg/ml): 0.210000
Solubility(mol/l): 0.001100
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17
42375865

COCC[S@@](=O)c1nc2c([nH]1)cc(cc2)N
Physiochemical Properties
Formula: C10H13N3O2S
Mol.Weight: 239.29
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 63.60
TPSA: 100.21

Lipophilicity
ILOGP: 0.88
XLOGP3: 0.05
WLOGP: 1.77

MLOGP:-0.17
Silicos ITLogP: 0.69
Consensus LogP:0.65

Water solubility
ESOL
LogS: -1.51
Solubility(mg/ml): 7.440000
Solubility(mol/l): 0.031100
Class: Very soluble

Ali
LogS: -1.71
Solubility(mg/ml): 4.690000
Solubility(mol/l): 0.019600
Class: Very soluble

SilicosIT
LogS: -3.51
Solubility(mg/ml): 0.073300
Solubility(mol/l): 0.000306
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.72
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.88
82299631

[O-]C(=O)[C@H]([C@@H](Cc1cc2c([nH]1)cccc2)[NH3+])[NH3+]
Physiochemical Properties
Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 65.45
TPSA: 111.20

Lipophilicity
ILOGP: 0.91
XLOGP3: -2.12
WLOGP: -2.32

MLOGP:-7.36
Silicos ITLogP: 0.88
Consensus LogP:-2.00

Water solubility
ESOL
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.823000
Class: Very soluble

Ali
LogS: 0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.060000
Class: Highly soluble

SilicosIT
LogS: -2.45
Solubility(mg/ml): 0.835000
Solubility(mol/l): 0.003560
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.23
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69
31554464

NCC1=NS(=O)(=O)c2c(N1)cccc2
Physiochemical Properties
Formula: C8H9N3O2S
Mol.Weight: 211.24
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.12
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 2
MR: 59.38
TPSA: 92.93

Lipophilicity
ILOGP: 0.45
XLOGP3: -0.52
WLOGP: 0.29

MLOGP:0.30
Silicos ITLogP: 0.44
Consensus LogP:0.19

Water solubility
ESOL
LogS: -1.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.084500
Class: Very soluble

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

SilicosIT
LogS: -2.73
Solubility(mg/ml): 0.392000
Solubility(mol/l): 0.001850
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.35
76680596

[O-]C(=O)[C@@H]([C@@H](c1cc2c([nH]1)cc(cc2)C)O)[NH3+]
Physiochemical Properties
Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 62.80
TPSA: 103.79

Lipophilicity
ILOGP: 0.15
XLOGP3: -1.99
WLOGP: -1.45

MLOGP:-3.68
Silicos ITLogP: 1.25
Consensus LogP:-1.14

Water solubility
ESOL
LogS: -0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.586000
Class: Very soluble

Ali
LogS: 0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.160000
Class: Highly soluble

SilicosIT
LogS: -2.21
Solubility(mg/ml): 1.430000
Solubility(mol/l): 0.006100
Class: 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: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.70
82933797

[O-]C(=O)[C@]1(Cc2cc(C)ccc2OC1)[NH3+]
Physiochemical Properties
Formula: C11H13NO3
Mol.Weight: 207.23
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 54.20
TPSA: 77.00

Lipophilicity
ILOGP: 1.36
XLOGP3: -1.48
WLOGP: -1.34

MLOGP:-2.96
Silicos ITLogP: 1.38
Consensus LogP:-0.61

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

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

SilicosIT
LogS: -2.37
Solubility(mg/ml): 0.894000
Solubility(mol/l): 0.004320
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.68
83035755

[O-]C(=O)C[C@@H](c1cc2c([nH]1)cc(cc2)F)[NH3+]
Physiochemical Properties
Formula: C11H11FN2O2
Mol.Weight: 222.22
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 56.63
TPSA: 83.56

Lipophilicity
ILOGP: 1.21
XLOGP3: -1.71
WLOGP: -0.17

MLOGP:-2.72
Silicos ITLogP: 1.95
Consensus LogP:-0.29

Water solubility
ESOL
LogS: -0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.438000
Class: Very soluble

Ali
LogS: 0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.940000
Class: Highly soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.204000
Solubility(mol/l): 0.000916
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.87
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: 2.34
96983754

[O-]C(=O)[C@@H]1[NH2+]C[C@H](c2c3c1c[nH]c3c(cc2)C)O
Physiochemical Properties
Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 3
MR: 69.37
TPSA: 92.76

Lipophilicity
ILOGP: 1.18
XLOGP3: -1.78
WLOGP: -2.15

MLOGP:-3.41
Silicos ITLogP: 1.50
Consensus LogP:-0.93

Water solubility
ESOL
LogS: -0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.282000
Class: Very soluble

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

SilicosIT
LogS: -2.90
Solubility(mg/ml): 0.313000
Solubility(mol/l): 0.001270
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.07
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
83330482

[O-]C(=O)[C@@H](Cc1ccc2c(n1)cc(cc2)O)[NH3+]
Physiochemical Properties
Formula: C12H12N2O3
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 62.14
TPSA: 100.89

Lipophilicity
ILOGP: 0.80
XLOGP3: -1.46
WLOGP: -1.16

MLOGP:-3.45
Silicos ITLogP: 0.99
Consensus LogP:-0.85

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

Ali
LogS: -0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.700000
Class: Very soluble

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.582000
Solubility(mol/l): 0.002510
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.75
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: 2.23
83044840

[O-]C(=O)[C@]1(Cc2cc(F)ccc2N(C1)C)[NH3+]
Physiochemical Properties
Formula: C11H13FN2O2
Mol.Weight: 224.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 59.84
TPSA: 71.01

Lipophilicity
ILOGP: 1.46
XLOGP3: -1.59
WLOGP: -1.41

MLOGP:-2.55
Silicos ITLogP: 0.91
Consensus LogP:-0.64

Water solubility
ESOL
LogS: -0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.363000
Class: Very soluble

Ali
LogS: 0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.050000
Class: Highly soluble

SilicosIT
LogS: -2.24
Solubility(mg/ml): 1.290000
Solubility(mol/l): 0.005740
Class: 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: 2.44
83322692

CN1CCn2c(C1)nc(n2)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C9H15N5O2
Mol.Weight: 225.25
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 58.94
TPSA: 101.72

Lipophilicity
ILOGP: 1.11
XLOGP3: -4.27
WLOGP: -3.71

MLOGP:-4.60
Silicos ITLogP: -1.20
Consensus LogP:-2.53

Water solubility
ESOL
LogS: 1.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.74
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.857000
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: -10.71
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: 3.39
76171149

C[NH2+][C@H](C(=O)[O-])Cc1nc2c(o1)cc(cc2)N
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: 61.69
TPSA: 108.79

Lipophilicity
ILOGP: 1.52
XLOGP3: -1.70
WLOGP: -1.73

MLOGP:-3.83
Silicos ITLogP: 0.59
Consensus LogP:-1.03

Water solubility
ESOL
LogS: -0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.441000
Class: Very soluble

Ali
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.848000
Class: Very soluble

SilicosIT
LogS: -2.83
Solubility(mg/ml): 0.349000
Solubility(mol/l): 0.001480
Class: 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: 1
Leadlikeness: 1
Synthetic Accessibility: 3.18
82529240

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

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

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

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

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

SilicosIT
LogS: -0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.638000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.81
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.16
96895657

COc1ccc2c(c1)nc(cc2)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 66.61
TPSA: 89.89

Lipophilicity
ILOGP: 1.80
XLOGP3: -1.69
WLOGP: -0.66

MLOGP:-3.18
Silicos ITLogP: 1.51
Consensus LogP:-0.44

Water solubility
ESOL
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.355000
Class: Very soluble

Ali
LogS: 0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.060000
Class: Highly soluble

SilicosIT
LogS: -3.30
Solubility(mg/ml): 0.123000
Solubility(mol/l): 0.000499
Class: 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: 2.33
83037398

[O-]C(=O)C[C@H](c1ccc2c(c1)ncs2)[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: 1.31
XLOGP3: -1.51
WLOGP: -0.61

MLOGP:-3.15
Silicos ITLogP: 2.12
Consensus LogP:-0.37

Water solubility
ESOL
LogS: -0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.307000
Class: Very soluble

Ali
LogS: -0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.536000
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: -8.73
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
38611823

[O-][S@](=O)C[NH2+]C[S@@](=O)[O-]
Physiochemical Properties
Formula: C2H6NO4S2
Mol.Weight: 172.20
Heavy atoms: 9
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 31.78
TPSA: 135.29

Lipophilicity
ILOGP: -0.28
XLOGP3: -1.66
WLOGP: -1.05

MLOGP:-6.03
Silicos ITLogP: -2.42
Consensus LogP:-2.29

Water solubility
ESOL
LogS: 0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.520000
Class: Highly soluble

Ali
LogS: -0.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.214000
Class: Very soluble

SilicosIT
LogS: 0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.380000
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: -8.53
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 1
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.93
82911998

[O-]C(=O)C[C@@H]([NH3+])c1sc(cc1C)C
Physiochemical Properties
Formula: C9H13NO2S
Mol.Weight: 199.27
Heavy atoms: 13
Aromatic heavy atoms:5
Fraction Csp3: 0.44
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 52.63
TPSA: 96.01

Lipophilicity
ILOGP: 1.23
XLOGP3: -1.49
WLOGP: -0.54

MLOGP:-2.93
Silicos ITLogP: 2.47
Consensus LogP:-0.25

Water solubility
ESOL
LogS: -0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.598000
Class: Very soluble

Ali
LogS: -0.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.952000
Class: Very soluble

SilicosIT
LogS: -1.91
Solubility(mg/ml): 2.430000
Solubility(mol/l): 0.012200
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.57
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: 2.87
79420533

CCN(C(=O)[C@@H]([NH3+])C)Cc1ccc(cc1)C#N
Physiochemical Properties
Formula: C13H18N3O
Mol.Weight: 232.30
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 67.22
TPSA: 71.74

Lipophilicity
ILOGP: 2.00
XLOGP3: 0.79
WLOGP: 0.39

MLOGP:-2.78
Silicos ITLogP: 1.41
Consensus LogP:0.36

Water solubility
ESOL
LogS: -1.71
Solubility(mg/ml): 4.540000
Solubility(mol/l): 0.019500
Class: Very soluble

Ali
LogS: -1.88
Solubility(mg/ml): 3.080000
Solubility(mol/l): 0.013300
Class: Very soluble

SilicosIT
LogS: -3.05
Solubility(mg/ml): 0.207000
Solubility(mol/l): 0.000891
Class: 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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.08
95761705

[O-]C(=O)[C@]1(Cc2cc(OC)ccc2CC1)[NH3+]
Physiochemical Properties
Formula: C12H15NO3
Mol.Weight: 221.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 59.01
TPSA: 77.00

Lipophilicity
ILOGP: 1.64
XLOGP3: -1.22
WLOGP: -1.09

MLOGP:-2.68
Silicos ITLogP: 1.52
Consensus LogP:-0.36

Water solubility
ESOL
LogS: -0.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.258000
Class: Very soluble

Ali
LogS: 0.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.250000
Class: Highly soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.501000
Solubility(mol/l): 0.002260
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.52
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
77398714

[O-]C(=O)C[C@H](c1ccc2c(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: 1.16
XLOGP3: -1.83
WLOGP: -0.52

MLOGP:-2.73
Silicos ITLogP: 2.00
Consensus LogP:-0.39

Water solubility
ESOL
LogS: -0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.485000
Class: Very soluble

Ali
LogS: 0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.100000
Class: Highly 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: -9.10
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
77416738

[O-]C(=O)C[C@@](c1ccc2c(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: 68.77
TPSA: 96.45

Lipophilicity
ILOGP: 1.15
XLOGP3: -1.25
WLOGP: -0.31

MLOGP:-2.73
Silicos ITLogP: 1.77
Consensus LogP:-0.27

Water solubility
ESOL
LogS: -0.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.203000
Class: Very soluble

Ali
LogS: -0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.525000
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: -8.70
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
19873894

Fc1cccc(c1[C@H]([NH3+])C)Sc1ncn[nH]1
Physiochemical Properties
Formula: C10H12FN4S
Mol.Weight: 239.29
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 60.64
TPSA: 94.51

Lipophilicity
ILOGP: 1.56
XLOGP3: 1.75
WLOGP: 1.49

MLOGP:-1.89
Silicos ITLogP: 2.28
Consensus LogP:1.04

Water solubility
ESOL
LogS: -2.74
Solubility(mg/ml): 0.439000
Solubility(mol/l): 0.001830
Class: Soluble

Ali
LogS: -3.35
Solubility(mg/ml): 0.106000
Solubility(mol/l): 0.000445
Class: Soluble

SilicosIT
LogS: -3.85
Solubility(mg/ml): 0.033500
Solubility(mol/l): 0.000140
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.52
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.76
83336155

[O-]C(=O)C[C@H](c1cn(c2c1ccc(c2)F)C)[NH3+]
Physiochemical Properties
Formula: C12H13FN2O2
Mol.Weight: 236.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 61.53
TPSA: 72.70

Lipophilicity
ILOGP: 1.45
XLOGP3: -1.79
WLOGP: -0.16

MLOGP:-2.44
Silicos ITLogP: 1.40
Consensus LogP:-0.31

Water solubility
ESOL
LogS: -0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.426000
Class: Very soluble

Ali
LogS: 0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.020000
Class: Highly soluble

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.593000
Solubility(mol/l): 0.002510
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.01
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.53
82530083

[NH3+][C@H](C(=O)NC(C)(C)C)CC(=O)[O-]
Physiochemical Properties
Formula: C8H16N2O3
Mol.Weight: 188.22
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 47.40
TPSA: 96.87

Lipophilicity
ILOGP: 1.14
XLOGP3: -3.13
WLOGP: -2.35

MLOGP:-3.99
Silicos ITLogP: -0.55
Consensus LogP:-1.78

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

Ali
LogS: 1.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.56
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.275000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.67
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.02
39079849

[O-][C@@H]([C@@H]([NH+](C)C)[O-])[NH+](C)C
Physiochemical Properties
Formula: C6H16N2O2
Mol.Weight: 148.20
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 38.52
TPSA: 55.00

Lipophilicity
ILOGP: 0.43
XLOGP3: -0.74
WLOGP: -3.21

MLOGP:-7.68
Silicos ITLogP: -1.80
Consensus LogP:-2.60

Water solubility
ESOL
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.804000
Class: Very soluble

Ali
LogS: 0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.150000
Class: Highly soluble

SilicosIT
LogS: 0.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.350000
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: -7.73
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.32
83035745

[O-]C(=O)C[C@@H](c1cc2c([nH]1)c(F)ccc2)[NH3+]
Physiochemical Properties
Formula: C11H11FN2O2
Mol.Weight: 222.22
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 56.63
TPSA: 83.56

Lipophilicity
ILOGP: 1.13
XLOGP3: -1.71
WLOGP: -0.17

MLOGP:-2.72
Silicos ITLogP: 1.95
Consensus LogP:-0.30

Water solubility
ESOL
LogS: -0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.438000
Class: Very soluble

Ali
LogS: 0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.940000
Class: Highly soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.204000
Solubility(mol/l): 0.000916
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.87
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
96877475

Fc1ccc2c(c1)C[C@@]([NH3+])(CCS2)C(=O)[O-]
Physiochemical Properties
Formula: C11H12FNO2S
Mol.Weight: 241.28
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 59.23
TPSA: 93.07

Lipophilicity
ILOGP: 1.61
XLOGP3: -0.84
WLOGP: 0.01

MLOGP:-1.70
Silicos ITLogP: 2.12
Consensus LogP:0.24

Water solubility
ESOL
LogS: -1.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.095900
Class: Very soluble

Ali
LogS: -0.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.232000
Class: Very soluble

SilicosIT
LogS: -2.91
Solubility(mg/ml): 0.300000
Solubility(mol/l): 0.001240
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.37
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.18
74322301

OCC[NH+]([C@H](c1nc2c([nH]1)cc(cc2)CC)C)C
Physiochemical Properties
Formula: C14H22N3O
Mol.Weight: 248.34
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 75.38
TPSA: 53.35

Lipophilicity
ILOGP: 2.41
XLOGP3: 1.87
WLOGP: 0.37

MLOGP:-2.37
Silicos ITLogP: 2.68
Consensus LogP:0.99

Water solubility
ESOL
LogS: -2.60
Solubility(mg/ml): 0.627000
Solubility(mol/l): 0.002520
Class: Soluble

Ali
LogS: -2.61
Solubility(mg/ml): 0.607000
Solubility(mol/l): 0.002440
Class: Soluble

SilicosIT
LogS: -4.10
Solubility(mg/ml): 0.019600
Solubility(mol/l): 0.000079
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: -6.49
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.71
96171758

O=C(C(C(F)(F)F)(O)O)Nc1ccccc1
Physiochemical Properties
Formula: C9H8F3NO3
Mol.Weight: 235.16
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 3
MR: 48.11
TPSA: 69.56

Lipophilicity
ILOGP: 0.65
XLOGP3: 0.83
WLOGP: 1.94

MLOGP:0.97
Silicos ITLogP: 0.81
Consensus LogP:1.04

Water solubility
ESOL
LogS: -1.83
Solubility(mg/ml): 3.440000
Solubility(mol/l): 0.014600
Class: Very soluble

Ali
LogS: -1.87
Solubility(mg/ml): 3.150000
Solubility(mol/l): 0.013400
Class: Very soluble

SilicosIT
LogS: -2.19
Solubility(mg/ml): 1.520000
Solubility(mol/l): 0.006460
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.15
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.24
83333685

[O-]C(=O)[C@H](Cc1ccc2c(n1)cc(cc2)F)[NH3+]
Physiochemical Properties
Formula: C12H11FN2O2
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 60.08
TPSA: 80.66

Lipophilicity
ILOGP: 1.26
XLOGP3: -1.00
WLOGP: -0.30

MLOGP:-2.48
Silicos ITLogP: 1.89
Consensus LogP:-0.13

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

Ali
LogS: -0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.620000
Class: Very soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.082200
Solubility(mol/l): 0.000351
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
82929574

[O-]C(=O)C[C@H](c1ccc2c(c1)nc[nH]2)[NH3+]
Physiochemical Properties
Formula: C10H11N3O2
Mol.Weight: 205.21
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 54.47
TPSA: 96.45

Lipophilicity
ILOGP: 0.42
XLOGP3: -2.40
WLOGP: -1.34

MLOGP:-3.58
Silicos ITLogP: 1.00
Consensus LogP:-1.18

Water solubility
ESOL
LogS: 0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.420000
Class: Highly soluble

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

SilicosIT
LogS: -2.38
Solubility(mg/ml): 0.846000
Solubility(mol/l): 0.004120
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.95
77341847

[O-]C(=O)C[C@](Cc1ccc(cc1)Cl)([NH3+])C
Physiochemical Properties
Formula: C11H14ClNO2
Mol.Weight: 227.69
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 59.48
TPSA: 67.77

Lipophilicity
ILOGP: 1.92
XLOGP3: -0.55
WLOGP: 0.02

MLOGP:-1.44
Silicos ITLogP: 2.09
Consensus LogP:0.41

Water solubility
ESOL
LogS: -0.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.116000
Class: Very soluble

Ali
LogS: -0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.395000
Class: Very soluble

SilicosIT
LogS: -3.28
Solubility(mg/ml): 0.119000
Solubility(mol/l): 0.000524
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.90
40973607

CCC[NH2+][C@@H]1CCC[S@](=O)c2c1cccc2
Physiochemical Properties
Formula: C13H20NOS
Mol.Weight: 238.37
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 69.80
TPSA: 52.89

Lipophilicity
ILOGP: 2.41
XLOGP3: 1.76
WLOGP: 2.14

MLOGP:-1.49
Silicos ITLogP: 2.13
Consensus LogP:1.39

Water solubility
ESOL
LogS: -2.51
Solubility(mg/ml): 0.743000
Solubility(mol/l): 0.003120
Class: Soluble

Ali
LogS: -2.49
Solubility(mg/ml): 0.774000
Solubility(mol/l): 0.003250
Class: Soluble

SilicosIT
LogS: -4.55
Solubility(mg/ml): 0.006730
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: -6.50
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: 3.70
83072770

O=C1NCCN[C@H]1c1cc2c([nH]1)c(O)ccc2
Physiochemical Properties
Formula: C12H13N3O2
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 4
MR: 71.23
TPSA: 77.15

Lipophilicity
ILOGP: 1.33
XLOGP3: 0.42
WLOGP: -0.45

MLOGP:-0.13
Silicos ITLogP: 1.51
Consensus LogP:0.54

Water solubility
ESOL
LogS: -1.86
Solubility(mg/ml): 3.160000
Solubility(mol/l): 0.013700
Class: Very soluble

Ali
LogS: -1.61
Solubility(mg/ml): 5.710000
Solubility(mol/l): 0.024700
Class: Very soluble

SilicosIT
LogS: -3.59
Solubility(mg/ml): 0.059900
Solubility(mol/l): 0.000259
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: -7.41
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.48
83341505

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

Lipophilicity
ILOGP: 0.35
XLOGP3: -4.37
WLOGP: -3.77

MLOGP:-5.13
Silicos ITLogP: -1.31
Consensus LogP:-2.85

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42
82929535

[NH3+]C[C@H](c1nc2c([nH]1)cccc2)C(=O)[O-]
Physiochemical Properties
Formula: C10H11N3O2
Mol.Weight: 205.21
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 54.47
TPSA: 96.45

Lipophilicity
ILOGP: 0.25
XLOGP3: -2.20
WLOGP: -1.36

MLOGP:-3.58
Silicos ITLogP: 1.00
Consensus LogP:-1.18

Water solubility
ESOL
LogS: 0.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.070000
Class: Highly soluble

Ali
LogS: 0.71
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.080000
Class: Highly soluble

SilicosIT
LogS: -2.38
Solubility(mg/ml): 0.846000
Solubility(mol/l): 0.004120
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.11
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: 2.21
96877479

[O-]C(=O)[C@]1(Cc2cc(F)c(cc2SC1)C)[NH3+]
Physiochemical Properties
Formula: C11H12FNO2S
Mol.Weight: 241.28
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 59.39
TPSA: 93.07

Lipophilicity
ILOGP: 0.97
XLOGP3: -0.84
WLOGP: -0.07

MLOGP:-1.70
Silicos ITLogP: 2.36
Consensus LogP:0.14

Water solubility
ESOL
LogS: -1.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.095900
Class: Very soluble

Ali
LogS: -0.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.232000
Class: Very soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.233000
Solubility(mol/l): 0.000966
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.37
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.16
96877598

Clc1ccc2c(c1)OCCC[C@@]2([NH3+])C(=O)[O-]
Physiochemical Properties
Formula: C11H12ClNO3
Mol.Weight: 241.67
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 58.89
TPSA: 77.00

Lipophilicity
ILOGP: 1.69
XLOGP3: -0.79
WLOGP: -0.41

MLOGP:-2.41
Silicos ITLogP: 1.78
Consensus LogP:-0.03

Water solubility
ESOL
LogS: -1.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.088700
Class: Very soluble

Ali
LogS: -0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.448000
Class: Very soluble

SilicosIT
LogS: -2.87
Solubility(mg/ml): 0.324000
Solubility(mol/l): 0.001340
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.93
82890766

OC[C@@H](c1cc2c([nH]1)c(O)ccc2)[NH3+]
Physiochemical Properties
Formula: C10H13N2O2
Mol.Weight: 193.22
Heavy atoms: 14
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 4
MR: 55.22
TPSA: 83.89

Lipophilicity
ILOGP: 1.05
XLOGP3: -0.06
WLOGP: -0.18

MLOGP:-3.88
Silicos ITLogP: 1.16
Consensus LogP:-0.38

Water solubility
ESOL
LogS: -1.34
Solubility(mg/ml): 8.750000
Solubility(mol/l): 0.045300
Class: Very soluble

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

SilicosIT
LogS: -2.23
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.005870
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25
96987932

[O-]C(=O)CCC1(CCC(CC1)(C)C)C[C@@H]([NH3+])C
Physiochemical Properties
Formula: C14H27NO2
Mol.Weight: 241.37
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.93
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 70.57
TPSA: 67.77

Lipophilicity
ILOGP: 2.51
XLOGP3: 0.90
WLOGP: 1.12

MLOGP:-1.27
Silicos ITLogP: 2.79
Consensus LogP:1.21

Water solubility
ESOL
LogS: -1.57
Solubility(mg/ml): 6.440000
Solubility(mol/l): 0.026700
Class: Very soluble

Ali
LogS: -1.91
Solubility(mg/ml): 2.980000
Solubility(mol/l): 0.012400
Class: Very soluble

SilicosIT
LogS: -2.97
Solubility(mg/ml): 0.259000
Solubility(mol/l): 0.001070
Class: 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: 2.48
83019532

[O-]C(=O)C[C@H](c1ccc2c(c1)O[C@H](C2)C)[NH3+]
Physiochemical Properties
Formula: C12H15NO3
Mol.Weight: 221.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 58.97
TPSA: 77.00

Lipophilicity
ILOGP: 2.05
XLOGP3: -1.53
WLOGP: -0.89

MLOGP:-2.68
Silicos ITLogP: 1.56
Consensus LogP:-0.30

Water solubility
ESOL
LogS: -0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.471000
Class: Very soluble

Ali
LogS: 0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.630000
Class: Highly soluble

SilicosIT
LogS: -2.32
Solubility(mg/ml): 1.060000
Solubility(mol/l): 0.004780
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.79
82329102

[O-]C(=O)[C@H](Cc1cc2c([nH]1)cc(cc2)Cl)[NH3+]
Physiochemical Properties
Formula: C11H11ClN2O2
Mol.Weight: 238.67
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 61.68
TPSA: 83.56

Lipophilicity
ILOGP: 1.30
XLOGP3: -0.62
WLOGP: -0.28

MLOGP:-2.58
Silicos ITLogP: 2.17
Consensus LogP:0.00

Water solubility
ESOL
LogS: -1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.071200
Class: Very soluble

Ali
LogS: -0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.217000
Class: Very soluble

SilicosIT
LogS: -3.37
Solubility(mg/ml): 0.101000
Solubility(mol/l): 0.000423
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
96879995

Fc1cc2C[C@@]([NH3+])(COc2c(c1)Cl)C(=O)[O-]
Physiochemical Properties
Formula: C10H9ClFNO3
Mol.Weight: 245.63
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 1
MR: 54.20
TPSA: 77.00

Lipophilicity
ILOGP: 1.51
XLOGP3: -1.11
WLOGP: -0.44

MLOGP:-2.28
Silicos ITLogP: 1.96
Consensus LogP:-0.07

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

Ali
LogS: -0.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.963000
Class: Very soluble

SilicosIT
LogS: -2.87
Solubility(mg/ml): 0.329000
Solubility(mol/l): 0.001340
Class: 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: 2.82
82529298

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97
83103483

[O-]C(=O)C[C@H](c1ccc2c(c1)NC(=O)CC2)[NH3+]
Physiochemical Properties
Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 64.92
TPSA: 96.87

Lipophilicity
ILOGP: 1.13
XLOGP3: -2.82
WLOGP: -1.90

MLOGP:-3.19
Silicos ITLogP: 1.12
Consensus LogP:-1.13

Water solubility
ESOL
LogS: 0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.640000
Class: Highly soluble

Ali
LogS: 1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.64
Solubility(mg/ml): 0.533000
Solubility(mol/l): 0.002280
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.73
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: 2.31
83113211

COc1ccc2c(c1)[nH]c(c2)[C@@H](CC(=O)[O-])[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: 1.22
XLOGP3: -1.83
WLOGP: -0.72

MLOGP:-3.41
Silicos ITLogP: 1.56
Consensus LogP:-0.64

Water solubility
ESOL
LogS: -0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.540000
Class: Very soluble

Ali
LogS: 0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.510000
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: -9.03
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: 2.32
83014148

[O-]C(=O)C[C@@H](c1cc2c([nH]1)cc(cc2)O)[NH3+]
Physiochemical Properties
Formula: C11H12N2O3
Mol.Weight: 220.22
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 58.70
TPSA: 103.79

Lipophilicity
ILOGP: 0.65
XLOGP3: -2.16
WLOGP: -1.03

MLOGP:-3.69
Silicos ITLogP: 1.05
Consensus LogP:-1.04

Water solubility
ESOL
LogS: -0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.865000
Class: Very soluble

Ali
LogS: 0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.240000
Class: Highly soluble

SilicosIT
LogS: -2.18
Solubility(mg/ml): 1.440000
Solubility(mol/l): 0.006550
Class: 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: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.23
72465443

CCNC(=O)N1CCn2c1nc1c2cccc1
Physiochemical Properties
Formula: C12H14N4O
Mol.Weight: 230.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 69.03
TPSA: 50.16

Lipophilicity
ILOGP: 2.37
XLOGP3: 1.03
WLOGP: 1.20

MLOGP:1.76
Silicos ITLogP: 0.47
Consensus LogP:1.37

Water solubility
ESOL
LogS: -2.11
Solubility(mg/ml): 1.790000
Solubility(mol/l): 0.007760
Class: Soluble

Ali
LogS: -1.67
Solubility(mg/ml): 4.880000
Solubility(mol/l): 0.021200
Class: Very soluble

SilicosIT
LogS: -2.77
Solubility(mg/ml): 0.388000
Solubility(mol/l): 0.001690
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.97
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.50
83289792

[O-]C(=O)C[C@H](c1ccc2n1CCOC2)[NH3+]
Physiochemical Properties
Formula: C10H14N2O3
Mol.Weight: 210.23
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 52.81
TPSA: 81.93

Lipophilicity
ILOGP: 1.27
XLOGP3: -3.80
WLOGP: -2.03

MLOGP:-4.31
Silicos ITLogP: 0.23
Consensus LogP:-1.73

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

Ali
LogS: 2.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.149000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.28
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: 3.00
83107054

[O-]C(=O)C[C@@H]([NH3+])c1coc2c1cccc2OC
Physiochemical Properties
Formula: C12H13NO4
Mol.Weight: 235.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 61.08
TPSA: 90.14

Lipophilicity
ILOGP: 1.51
XLOGP3: -1.59
WLOGP: -0.46

MLOGP:-3.41
Silicos ITLogP: 1.43
Consensus LogP:-0.50

Water solubility
ESOL
LogS: -0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.376000
Class: Very soluble

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

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.303000
Solubility(mol/l): 0.001290
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.86
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.96
38202299

C[C@@H](C(=O)N[C@H](C(=O)N)C(C)C)[NH3+]
Physiochemical Properties
Formula: C8H18N3O2
Mol.Weight: 188.25
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 50.44
TPSA: 99.83

Lipophilicity
ILOGP: 1.15
XLOGP3: -1.39
WLOGP: -1.76

MLOGP:-4.39
Silicos ITLogP: -0.81
Consensus LogP:-1.44

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

Ali
LogS: -0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.623000
Class: Very soluble

SilicosIT
LogS: -0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.380000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.44
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24
82379134

[O-]C(=O)[C@@H](c1cc2c([nH]1)c(O)ccc2)[NH3+]
Physiochemical Properties
Formula: C10H10N2O3
Mol.Weight: 206.20
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.10
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 3
MR: 53.89
TPSA: 103.79

Lipophilicity
ILOGP: 0.70
XLOGP3: -1.90
WLOGP: -1.42

MLOGP:-3.98
Silicos ITLogP: 0.70
Consensus LogP:-1.18

Water solubility
ESOL
LogS: -0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.584000
Class: Very soluble

Ali
LogS: 0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.740000
Class: Highly soluble

SilicosIT
LogS: -1.78
Solubility(mg/ml): 3.440000
Solubility(mol/l): 0.016700
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.91
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: 2.28
83368536

[O-]C(=O)C[C@@H](c1nc2c(s1)CCCCC2)[NH3+]
Physiochemical Properties
Formula: C11H16N2O2S
Mol.Weight: 240.32
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 62.73
TPSA: 108.90

Lipophilicity
ILOGP: 1.72
XLOGP3: -1.28
WLOGP: -0.49

MLOGP:-3.19
Silicos ITLogP: 2.71
Consensus LogP:-0.10

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

Ali
LogS: -0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.309000
Class: Very soluble

SilicosIT
LogS: -2.16
Solubility(mg/ml): 1.670000
Solubility(mol/l): 0.006970
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.67
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: 3.69
3160824

o1nc2c(n1)nc1c([nH]2)nc2c([nH]1)non2
Physiochemical Properties
Formula: C6H2N8O2
Mol.Weight: 218.13
Heavy atoms: 16
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 0
H-bond acceptors: 8
H-bond donors: 2
MR: 47.78
TPSA: 135.20

Lipophilicity
ILOGP: 1.19
XLOGP3: -0.26
WLOGP: -0.08

MLOGP:-0.29
Silicos ITLogP: 0.37
Consensus LogP:0.19

Water solubility
ESOL
LogS: -1.77
Solubility(mg/ml): 3.720000
Solubility(mol/l): 0.017000
Class: Very soluble

Ali
LogS: -2.12
Solubility(mg/ml): 1.650000
Solubility(mol/l): 0.007580
Class: Soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.283000
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: -7.82
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.67
83337745

[O-]C(=O)C[C@H](c1cn2c(c1)N(C)CCCC2)[NH3+]
Physiochemical Properties
Formula: C12H19N3O2
Mol.Weight: 237.30
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.58
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 68.71
TPSA: 75.94

Lipophilicity
ILOGP: 1.65
XLOGP3: -2.35
WLOGP: -1.56

MLOGP:-3.06
Silicos ITLogP: 0.07
Consensus LogP:-1.05

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

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

SilicosIT
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.081300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.42
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: 3.25
82929440

[O-]C(=O)[C@@H](c1cn2c([nH+]1)c(C)ccc2)[NH3+]
Physiochemical Properties
Formula: C10H12N3O2
Mol.Weight: 206.22
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 54.62
TPSA: 86.32

Lipophilicity
ILOGP: 1.46
XLOGP3: -1.46
WLOGP: -2.23

MLOGP:-3.85
Silicos ITLogP: 0.05
Consensus LogP:-1.21

Water solubility
ESOL
LogS: -0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.308000
Class: Very soluble

Ali
LogS: 0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.420000
Class: Highly soluble

SilicosIT
LogS: -1.54
Solubility(mg/ml): 5.920000
Solubility(mol/l): 0.028700
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 2.67
82952875

[O-]C(=O)[C@]1(Cc2cc(F)ccc2OC1)[NH3+]
Physiochemical Properties
Formula: C10H10FNO3
Mol.Weight: 211.19
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 1
MR: 49.19
TPSA: 77.00

Lipophilicity
ILOGP: 1.33
XLOGP3: -1.74
WLOGP: -1.09

MLOGP:-2.84
Silicos ITLogP: 1.32
Consensus LogP:-0.60

Water solubility
ESOL
LogS: -0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.521000
Class: Very soluble

Ali
LogS: 0.64
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.340000
Class: Highly soluble

SilicosIT
LogS: -2.26
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.005530
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.82
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69
82953132

[O-]C(=O)C[C@@H]([NH3+])c1cn2c(n1)scc2
Physiochemical Properties
Formula: C8H9N3O2S
Mol.Weight: 211.24
Heavy atoms: 14
Aromatic heavy atoms:8
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 51.44
TPSA: 113.31

Lipophilicity
ILOGP: 1.05
XLOGP3: -1.99
WLOGP: -1.51

MLOGP:-4.16
Silicos ITLogP: 0.61
Consensus LogP:-1.20

Water solubility
ESOL
LogS: -0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.757000
Class: Very soluble

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

SilicosIT
LogS: -0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.148000
Class: 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: 3.04
83103282

[O-]C(=O)C[C@H](c1cccc2c1CC(=O)N2C)[NH3+]
Physiochemical Properties
Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 65.01
TPSA: 88.08

Lipophilicity
ILOGP: 1.38
XLOGP3: -2.94
WLOGP: -2.08

MLOGP:-3.19
Silicos ITLogP: 0.78
Consensus LogP:-1.21

Water solubility
ESOL
LogS: 0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.140000
Class: Highly soluble

Ali
LogS: 1.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.04
Solubility(mg/ml): 2.160000
Solubility(mol/l): 0.009200
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.82
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.62
83322695

CN1CCn2c(C1)nnc2[C@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C9H15N5O2
Mol.Weight: 225.25
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 58.94
TPSA: 101.72

Lipophilicity
ILOGP: 1.05
XLOGP3: -4.85
WLOGP: -3.71

MLOGP:-5.00
Silicos ITLogP: -1.20
Consensus LogP:-2.74

Water solubility
ESOL
LogS: 1.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 3.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.857000
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: -11.12
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.35
34242099

N[C@@H](C(=O)OC(C)C)CC(=O)[O-]
Physiochemical Properties
Formula: C7H12NO4
Mol.Weight: 174.17
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 39.58
TPSA: 92.45

Lipophilicity
ILOGP: 1.13
XLOGP3: -2.74
WLOGP: -1.59

MLOGP:-0.23
Silicos ITLogP: -0.47
Consensus LogP:-0.78

Water solubility
ESOL
LogS: 1.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.390000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.31
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
64219288

[O-]C(=O)C[C@@H](C(=O)[C@H]([NH3+])C)N
Physiochemical Properties
Formula: C6H12N2O3
Mol.Weight: 160.17
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 37.66
TPSA: 110.86

Lipophilicity
ILOGP: 0.46
XLOGP3: -4.22
WLOGP: -3.35

MLOGP:-5.08
Silicos ITLogP: -1.24
Consensus LogP:-2.69

Water solubility
ESOL
LogS: 2.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.64
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.350000
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: -10.27
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
83288881

[O-]C(=O)C[C@@H](c1cn2c(c1)N(CC2)C)[NH3+]
Physiochemical Properties
Formula: C10H15N3O2
Mol.Weight: 209.24
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 59.10
TPSA: 75.94

Lipophilicity
ILOGP: 1.20
XLOGP3: -3.06
WLOGP: -2.34

MLOGP:-3.63
Silicos ITLogP: -0.43
Consensus LogP:-1.66

Water solubility
ESOL
LogS: 0.74
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.520000
Class: Highly soluble

Ali
LogS: 2.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.294000
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: -9.75
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: 2.85
35498380

C[NH2+][C@H](c1ccc(s1)Cl)[C@H]1CCCO1
Physiochemical Properties
Formula: C10H15ClNOS
Mol.Weight: 232.75
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 61.36
TPSA: 54.08

Lipophilicity
ILOGP: 2.71
XLOGP3: 2.41
WLOGP: 1.49

MLOGP:-1.91
Silicos ITLogP: 3.78
Consensus LogP:1.70

Water solubility
ESOL
LogS: -2.87
Solubility(mg/ml): 0.316000
Solubility(mol/l): 0.001360
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.151000
Solubility(mol/l): 0.000649
Class: Soluble

SilicosIT
LogS: -3.40
Solubility(mg/ml): 0.093500
Solubility(mol/l): 0.000402
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.41
82378168

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

Lipophilicity
ILOGP: 1.24
XLOGP3: 1.54
WLOGP: -1.17

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.58
20307008

NC(=O)CNC1=NS(=O)(=O)c2c1cccc2
Physiochemical Properties
Formula: C9H9N3O3S
Mol.Weight: 239.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.11
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 59.92
TPSA: 110.00

Lipophilicity
ILOGP: 1.35
XLOGP3: -0.87
WLOGP: -0.09

MLOGP:-0.28
Silicos ITLogP: 0.20
Consensus LogP:0.06

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

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

SilicosIT
LogS: -2.68
Solubility(mg/ml): 0.499000
Solubility(mol/l): 0.002080
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.38
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: 2.95
82342505

[NH3+]C[C@@H]1Cc2occc2c2c1c(no2)C(=O)[O-]
Physiochemical Properties
Formula: C11H10N2O4
Mol.Weight: 234.21
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 1
MR: 55.81
TPSA: 106.94

Lipophilicity
ILOGP: 1.32
XLOGP3: -2.14
WLOGP: -0.82

MLOGP:-3.96
Silicos ITLogP: 1.04
Consensus LogP:-0.91

Water solubility
ESOL
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.566000
Class: Very soluble

Ali
LogS: 0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.650000
Class: Highly soluble

SilicosIT
LogS: -2.72
Solubility(mg/ml): 0.449000
Solubility(mol/l): 0.001920
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.25
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: 3.83
83103332

COc1cccc2c1cc([nH]2)[C@H](CC(=O)[O-])[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: 0.93
XLOGP3: -1.83
WLOGP: -0.72

MLOGP:-3.41
Silicos ITLogP: 1.56
Consensus LogP:-0.69

Water solubility
ESOL
LogS: -0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.540000
Class: Very soluble

Ali
LogS: 0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.510000
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: -9.03
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
83111670

[O-]C(=O)C[C@H](c1ccc2c(c1F)cc([nH]2)C)[NH3+]
Physiochemical Properties
Formula: C12H13FN2O2
Mol.Weight: 236.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 61.60
TPSA: 83.56

Lipophilicity
ILOGP: 1.28
XLOGP3: -1.34
WLOGP: 0.13

MLOGP:-2.44
Silicos ITLogP: 2.45
Consensus LogP:0.02

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

Ali
LogS: 0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.210000
Class: Highly soluble

SilicosIT
LogS: -3.42
Solubility(mg/ml): 0.088800
Solubility(mol/l): 0.000376
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.69
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
96880829

COc1ccc(cc1[C@@H]1[NH2+]C[C@H]2[C@@H]1[C@H]2C(=O)[O-])C
Physiochemical Properties
Formula: C14H17NO3
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 70.18
TPSA: 65.97

Lipophilicity
ILOGP: 1.91
XLOGP3: -1.02
WLOGP: -1.47

MLOGP:-2.15
Silicos ITLogP: 1.75
Consensus LogP:-0.19

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

Ali
LogS: 0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.320000
Class: Highly soluble

SilicosIT
LogS: -2.80
Solubility(mg/ml): 0.390000
Solubility(mol/l): 0.001580
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.53
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: 2.99
82953108

[O-]C(=O)C[C@H]([NH3+])c1n[nH]c2c1ccs2
Physiochemical Properties
Formula: C8H9N3O2S
Mol.Weight: 211.24
Heavy atoms: 14
Aromatic heavy atoms:8
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 52.35
TPSA: 124.69

Lipophilicity
ILOGP: 0.37
XLOGP3: -2.29
WLOGP: -1.28

MLOGP:-3.75
Silicos ITLogP: 1.69
Consensus LogP:-1.05

Water solubility
ESOL
LogS: 0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.170000
Class: Highly soluble

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

SilicosIT
LogS: -1.66
Solubility(mg/ml): 4.670000
Solubility(mol/l): 0.022100
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.93
83321932

[O-]C(=O)C[C@H](c1cn2c(n1)N(C)CCC2)[NH3+]
Physiochemical Properties
Formula: C10H16N4O2
Mol.Weight: 224.26
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 61.70
TPSA: 88.83

Lipophilicity
ILOGP: 1.22
XLOGP3: -3.32
WLOGP: -2.56

MLOGP:-4.04
Silicos ITLogP: -0.70
Consensus LogP:-1.88

Water solubility
ESOL
LogS: 0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.730000
Class: Highly soluble

Ali
LogS: 2.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.364000
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: -10.03
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: 3.17
1575556

NC(=O)C[C@H](C(=O)[O-])NC(=O)[C@H]([NH3+])C
Physiochemical Properties
Formula: C7H13N3O4
Mol.Weight: 203.20
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.57
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 45.47
TPSA: 139.96

Lipophilicity
ILOGP: 0.16
XLOGP3: -4.77
WLOGP: -4.27

MLOGP:-5.62
Silicos ITLogP: -1.91
Consensus LogP:-3.28

Water solubility
ESOL
LogS: 2.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.170000
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: -10.93
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.59
35498029

CC[C@H](c1ccc(s1)Cl)[NH2+]C
Physiochemical Properties
Formula: C8H13ClNS
Mol.Weight: 190.71
Heavy atoms: 11
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 1
MR: 52.78
TPSA: 44.85

Lipophilicity
ILOGP: 2.87
XLOGP3: 2.90
WLOGP: 1.72

MLOGP:-1.57
Silicos ITLogP: 3.60
Consensus LogP:1.90

Water solubility
ESOL
LogS: -2.99
Solubility(mg/ml): 0.196000
Solubility(mol/l): 0.001030
Class: Soluble

Ali
LogS: -3.50
Solubility(mg/ml): 0.060000
Solubility(mol/l): 0.000314
Class: Soluble

SilicosIT
LogS: -3.56
Solubility(mg/ml): 0.052000
Solubility(mol/l): 0.000273
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: -5.40
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.89
5117487

[O-]C(=O)[C@@H](Cc1nc2c([nH]1)cccc2)[NH3+]
Physiochemical Properties
Formula: C10H11N3O2
Mol.Weight: 205.21
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 54.47
TPSA: 96.45

Lipophilicity
ILOGP: 0.41
XLOGP3: -1.81
WLOGP: -1.53

MLOGP:-3.58
Silicos ITLogP: 1.00
Consensus LogP:-1.10

Water solubility
ESOL
LogS: -0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.605000
Class: Very soluble

Ali
LogS: 0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.000000
Class: Highly soluble

SilicosIT
LogS: -2.38
Solubility(mg/ml): 0.846000
Solubility(mol/l): 0.004120
Class: 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: 2.15
61842403

N#Cc1ncn(n1)c1nc2n(c1C[NH3+])ccs2
Physiochemical Properties
Formula: C9H8N7S
Mol.Weight: 246.27
Heavy atoms: 17
Aromatic heavy atoms:13
Fraction Csp3: 0.11
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 61.63
TPSA: 127.68

Lipophilicity
ILOGP: 1.86
XLOGP3: 0.88
WLOGP: -0.56

MLOGP:-4.16
Silicos ITLogP: 0.21
Consensus LogP:-0.35

Water solubility
ESOL
LogS: -2.36
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004410
Class: Soluble

Ali
LogS: -3.15
Solubility(mg/ml): 0.176000
Solubility(mol/l): 0.000715
Class: Soluble

SilicosIT
LogS: -1.65
Solubility(mg/ml): 5.500000
Solubility(mol/l): 0.022300
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.11
83112159

[O-]C(=O)C[C@@H]([NH3+])c1cn2c(n1C)nc(c2C)C
Physiochemical Properties
Formula: C11H16N4O2
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:8
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 62.75
TPSA: 90.00

Lipophilicity
ILOGP: 1.75
XLOGP3: -2.13
WLOGP: -1.61

MLOGP:-3.65
Silicos ITLogP: -0.12
Consensus LogP:-1.15

Water solubility
ESOL
LogS: -0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.771000
Class: Very soluble

Ali
LogS: 0.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.880000
Class: Highly soluble

SilicosIT
LogS: -1.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.078000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.25
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: 3.10
77365780

[O-]C(=O)C[C@](c1ccc2c(c1)ncn2C)([NH3+])C
Physiochemical Properties
Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 64.06
TPSA: 85.59

Lipophilicity
ILOGP: 1.48
XLOGP3: -2.26
WLOGP: -0.94

MLOGP:-3.00
Silicos ITLogP: 0.65
Consensus LogP:-0.81

Water solubility
ESOL
LogS: -0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.879000
Class: Very soluble

Ali
LogS: 1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.920000
Class: Highly soluble

SilicosIT
LogS: -2.34
Solubility(mg/ml): 1.080000
Solubility(mol/l): 0.004610
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 2.22
33852720

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

Lipophilicity
ILOGP: 1.56
XLOGP3: 1.19
WLOGP: 0.61

MLOGP:0.77
Silicos ITLogP: 0.62
Consensus LogP:0.95

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.97
9059532

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

Lipophilicity
ILOGP: 1.22
XLOGP3: 2.12
WLOGP: 1.66

MLOGP:1.83
Silicos ITLogP: 2.59
Consensus LogP:1.88

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

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

SilicosIT
LogS: -4.13
Solubility(mg/ml): 0.016900
Solubility(mol/l): 0.000074
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.19
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.49
82553979

[O-]C(=O)C[C@H](C(=O)N1CCCc2c1cccc2)[NH3+]
Physiochemical Properties
Formula: C13H16N2O3
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 69.66
TPSA: 88.08

Lipophilicity
ILOGP: 1.70
XLOGP3: -1.99
WLOGP: -1.66

MLOGP:-2.92
Silicos ITLogP: 0.76
Consensus LogP:-0.82

Water solubility
ESOL
LogS: -0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.779000
Class: Very soluble

Ali
LogS: 0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.610000
Class: Highly soluble

SilicosIT
LogS: -1.99
Solubility(mg/ml): 2.560000
Solubility(mol/l): 0.010300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.23
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: 2.49
82931736

[O-]C(=O)C[C@H](c1nc2c([nH]1)nccc2)N
Physiochemical Properties
Formula: C9H9N4O2
Mol.Weight: 205.19
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 51.01
TPSA: 107.72

Lipophilicity
ILOGP: 0.16
XLOGP3: -3.10
WLOGP: -1.23

MLOGP:-1.01
Silicos ITLogP: 0.49
Consensus LogP:-0.94

Water solubility
ESOL
LogS: 0.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.930000
Class: Highly soluble

Ali
LogS: 1.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.01
Solubility(mg/ml): 1.990000
Solubility(mol/l): 0.009710
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.75
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: 2.42
19864371

C[NH2+]C[C@@H](Cn1nc2n(c1=O)cccc2)O
Physiochemical Properties
Formula: C10H15N4O2
Mol.Weight: 223.25
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 60.36
TPSA: 76.14

Lipophilicity
ILOGP: 2.01
XLOGP3: -0.82
WLOGP: -1.95

MLOGP:-3.17
Silicos ITLogP: -0.62
Consensus LogP:-0.91

Water solubility
ESOL
LogS: -0.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.138000
Class: Very soluble

Ali
LogS: -0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.502000
Class: Very soluble

SilicosIT
LogS: -1.52
Solubility(mg/ml): 6.660000
Solubility(mol/l): 0.029900
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.24
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: 2.92
21989641

N#C[C@@H](C(C(F)(F)F)[C@@H](C(=O)N)C#N)C(=O)N
Physiochemical Properties
Formula: C8H7F3N4O2
Mol.Weight: 248.16
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 7
H-bond donors: 2
MR: 46.07
TPSA: 133.76

Lipophilicity
ILOGP: -0.07
XLOGP3: -0.73
WLOGP: 0.68

MLOGP:-1.24
Silicos ITLogP: -0.10
Consensus LogP:-0.29

Water solubility
ESOL
LogS: -0.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.258000
Class: Very soluble

Ali
LogS: -1.60
Solubility(mg/ml): 6.200000
Solubility(mol/l): 0.025000
Class: Very soluble

SilicosIT
LogS: -0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.537000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -8.33
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.82
2561024

[NH3+]CC(=O)NCC(=O)NCC(=O)N
Physiochemical Properties
Formula: C6H13N4O3
Mol.Weight: 189.19
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 7
H-bond acceptors: 3
H-bond donors: 4
MR: 43.83
TPSA: 128.93

Lipophilicity
ILOGP: 0.03
XLOGP3: -1.05
WLOGP: -4.05

MLOGP:-6.38
Silicos ITLogP: -2.09
Consensus LogP:-2.71

Water solubility
ESOL
LogS: 0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.290000
Class: Highly soluble

Ali
LogS: -1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.067700
Class: Very soluble

SilicosIT
LogS: -0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.470000
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: -8.20
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: 1.50
19819812

Nc1nc(=O)n2c([nH]1)nc(=O)c1c2cccc1
Physiochemical Properties
Formula: C10H7N5O2
Mol.Weight: 229.19
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.00
Rotatable bonds: 0
H-bond acceptors: 4
H-bond donors: 2
MR: 61.79
TPSA: 106.14

Lipophilicity
ILOGP: 0.57
XLOGP3: -0.16
WLOGP: -0.48

MLOGP:1.02
Silicos ITLogP: 0.32
Consensus LogP:0.25

Water solubility
ESOL
LogS: -1.77
Solubility(mg/ml): 3.900000
Solubility(mol/l): 0.017000
Class: Very soluble

Ali
LogS: -1.61
Solubility(mg/ml): 5.570000
Solubility(mol/l): 0.024300
Class: Very soluble

SilicosIT
LogS: -2.90
Solubility(mg/ml): 0.291000
Solubility(mol/l): 0.001270
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.81
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.90
76087980

C[C@@H](c1cc([nH]n1)NC(=O)c1cc[nH]n1)CCC
Physiochemical Properties
Formula: C12H17N5O
Mol.Weight: 247.30
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.42
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 69.14
TPSA: 86.46

Lipophilicity
ILOGP: 1.34
XLOGP3: 2.07
WLOGP: 2.10

MLOGP:1.08
Silicos ITLogP: 2.33
Consensus LogP:1.78

Water solubility
ESOL
LogS: -2.69
Solubility(mg/ml): 0.502000
Solubility(mol/l): 0.002030
Class: Soluble

Ali
LogS: -3.51
Solubility(mg/ml): 0.075600
Solubility(mol/l): 0.000306
Class: Soluble

SilicosIT
LogS: -4.23
Solubility(mg/ml): 0.014600
Solubility(mol/l): 0.000059
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.34
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: 3.02
83043009

[O-]C(=O)[C@]1([NH3+])CCSc2c(C1)cccc2
Physiochemical Properties
Formula: C11H13NO2S
Mol.Weight: 223.29
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 59.27
TPSA: 93.07

Lipophilicity
ILOGP: 1.49
XLOGP3: -0.94
WLOGP: -0.54

MLOGP:-2.11
Silicos ITLogP: 1.71
Consensus LogP:-0.08

Water solubility
ESOL
LogS: -0.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.137000
Class: Very soluble

Ali
LogS: -0.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.295000
Class: Very soluble

SilicosIT
LogS: -2.63
Solubility(mg/ml): 0.526000
Solubility(mol/l): 0.002360
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.33
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: 3.13
83359710

OCCNC(=O)[C@H](c1ccc2c(c1)[nH]cc2)N
Physiochemical Properties
Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 4
MR: 64.56
TPSA: 91.14

Lipophilicity
ILOGP: 1.04
XLOGP3: -0.23
WLOGP: -0.05

MLOGP:-0.40
Silicos ITLogP: 1.11
Consensus LogP:0.30

Water solubility
ESOL
LogS: -1.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.062600
Class: Very soluble

Ali
LogS: -1.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.059400
Class: Very soluble

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.142000
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: -7.89
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18
82929428

[O-]C(=O)[C@H]([NH3+])c1c[nH+]c2n1cccc2C
Physiochemical Properties
Formula: C10H12N3O2
Mol.Weight: 206.22
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 54.62
TPSA: 86.32

Lipophilicity
ILOGP: 0.94
XLOGP3: -1.46
WLOGP: -2.23

MLOGP:-3.85
Silicos ITLogP: 0.05
Consensus LogP:-1.31

Water solubility
ESOL
LogS: -0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.308000
Class: Very soluble

Ali
LogS: 0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.420000
Class: Highly soluble

SilicosIT
LogS: -1.54
Solubility(mg/ml): 5.920000
Solubility(mol/l): 0.028700
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 2.66
83014143

[O-]C(=O)C[C@H](c1cc2c([nH]1)c(O)ccc2)[NH3+]
Physiochemical Properties
Formula: C11H12N2O3
Mol.Weight: 220.22
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 58.70
TPSA: 103.79

Lipophilicity
ILOGP: 0.78
XLOGP3: -2.16
WLOGP: -1.03

MLOGP:-3.69
Silicos ITLogP: 1.05
Consensus LogP:-1.01

Water solubility
ESOL
LogS: -0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.865000
Class: Very soluble

Ali
LogS: 0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.240000
Class: Highly soluble

SilicosIT
LogS: -2.18
Solubility(mg/ml): 1.440000
Solubility(mol/l): 0.006550
Class: 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: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.28
56963191

N[C@@H](C(=O)OC(C)(C)C)CC(=O)[O-]
Physiochemical Properties
Formula: C8H14NO4
Mol.Weight: 188.20
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 44.43
TPSA: 92.45

Lipophilicity
ILOGP: 1.36
XLOGP3: -2.56
WLOGP: -1.20

MLOGP:0.10
Silicos ITLogP: -0.23
Consensus LogP:-0.51

Water solubility
ESOL
LogS: 0.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.630000
Class: Highly soluble

Ali
LogS: 1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.562000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.27
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
83100754

[O-]C(=O)CC[C@H](c1cc2c(o1)ccc(c2)C)[NH3+]
Physiochemical Properties
Formula: C13H15NO3
Mol.Weight: 233.26
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 64.36
TPSA: 80.91

Lipophilicity
ILOGP: 2.09
XLOGP3: -0.81
WLOGP: 0.23

MLOGP:-2.58
Silicos ITLogP: 2.26
Consensus LogP:0.24

Water solubility
ESOL
LogS: -0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.125000
Class: Very soluble

Ali
LogS: -0.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.389000
Class: Very soluble

SilicosIT
LogS: -3.55
Solubility(mg/ml): 0.065100
Solubility(mol/l): 0.000279
Class: 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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.93
4089298

NC(=[NH2+])n1[nH]c(cc1=O)c1ccccc1
Physiochemical Properties
Formula: C10H11N4O
Mol.Weight: 203.22
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 3
MR: 58.72
TPSA: 89.40

Lipophilicity
ILOGP: 1.30
XLOGP3: 1.40
WLOGP: -1.23

MLOGP:1.34
Silicos ITLogP: 0.89
Consensus LogP:0.74

Water solubility
ESOL
LogS: -2.39
Solubility(mg/ml): 0.823000
Solubility(mol/l): 0.004050
Class: Soluble

Ali
LogS: -2.88
Solubility(mg/ml): 0.267000
Solubility(mol/l): 0.001310
Class: Soluble

SilicosIT
LogS: -2.57
Solubility(mg/ml): 0.542000
Solubility(mol/l): 0.002670
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.55
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.38
96881776

Cc1cc2C[C@@]([NH3+])(CCN(c2c(c1)C)C)C(=O)[O-]
Physiochemical Properties
Formula: C14H20N2O2
Mol.Weight: 248.32
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 74.62
TPSA: 71.01

Lipophilicity
ILOGP: 1.51
XLOGP3: -0.60
WLOGP: -0.96

MLOGP:-2.15
Silicos ITLogP: 1.73
Consensus LogP:-0.09

Water solubility
ESOL
LogS: -1.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.065700
Class: Very soluble

Ali
LogS: -0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.380000
Class: Very soluble

SilicosIT
LogS: -3.01
Solubility(mg/ml): 0.240000
Solubility(mol/l): 0.000968
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.24
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
37476541

O=C(C[C@@H]([NH3+])C)Nc1ccc2c(c1)ccs2
Physiochemical Properties
Formula: C12H15N2OS
Mol.Weight: 235.33
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 69.72
TPSA: 84.98

Lipophilicity
ILOGP: 2.20
XLOGP3: 2.25
WLOGP: 1.67

MLOGP:-2.14
Silicos ITLogP: 2.83
Consensus LogP:1.36

Water solubility
ESOL
LogS: -2.87
Solubility(mg/ml): 0.318000
Solubility(mol/l): 0.001350
Class: Soluble

Ali
LogS: -3.67
Solubility(mg/ml): 0.050200
Solubility(mol/l): 0.000213
Class: Soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.034700
Solubility(mol/l): 0.000148
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.14
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.36
83100874

[NH3+]C[C@@H](c1cn2c(n1)c(C)ccc2)CC(=O)[O-]
Physiochemical Properties
Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 63.34
TPSA: 85.07

Lipophilicity
ILOGP: 1.86
XLOGP3: -1.51
WLOGP: -0.89

MLOGP:-3.27
Silicos ITLogP: 0.77
Consensus LogP:-0.61

Water solubility
ESOL
LogS: -0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.345000
Class: Very soluble

Ali
LogS: 0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.700000
Class: Highly 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: -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: 2.75