ZINC ID

RADAR

PROPERTIES

63887176

CCNS(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1

Physiochemical Properties

Formula: C9H11N3O3S
Mol.Weight: 241.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 63.43
TPSA: 99.56

Lipophilicity

ILOGP: 0.64
XLOGP3: -0.59
WLOGP: -4.16

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

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.19

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09

39962616

CN(S(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1)C

Physiochemical Properties

Formula: C9H11N3O3S
Mol.Weight: 241.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 63.52
TPSA: 90.77

Lipophilicity

ILOGP: 1.29
XLOGP3: -0.77
WLOGP: -4.21

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

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.32

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10

20254485

[NH3+]CCNS(=O)(=O)N1CCCC1

Physiochemical Properties

Formula: C6H16N3O2S
Mol.Weight: 194.28
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 51.38
TPSA: 85.43

Lipophilicity

ILOGP: 1.27
XLOGP3: -1.21
WLOGP: -1.14

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

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.34

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66

19583672

[O-]C(=O)[C@H]1CCC[NH+]1S(=O)(=O)N(C)C

Physiochemical Properties

Formula: C7H14N2O4S
Mol.Weight: 222.26
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 53.11
TPSA: 90.33

Lipophilicity

ILOGP: 1.40
XLOGP3: -0.46
WLOGP: -2.71

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

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.98

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94

19583674

[O-]C(=O)[C@@H]1CCC[NH+]1S(=O)(=O)N(C)C

Physiochemical Properties

Formula: C7H14N2O4S
Mol.Weight: 222.26
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 53.11
TPSA: 90.33

Lipophilicity

ILOGP: 0.82
XLOGP3: -0.46
WLOGP: -2.71

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

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.98

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94

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

82548330

[NH3+][C@H](C(=O)NCc1ccc(cc1)C)CC(=O)[O-]

Physiochemical Properties

Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 62.40
TPSA: 96.87

Lipophilicity

ILOGP: 1.32
XLOGP3: -2.26
WLOGP: -1.79

MLOGP:-3.07
Silicos ITLogP: 0.91
Consensus LogP:-0.98

Water solubility

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

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

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

Phyarmacokinetics

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

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97

83363136

[O-]C(=O)C[C@H](C(=O)NCc1cccc(c1)C)[NH3+]

Physiochemical Properties

Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 62.40
TPSA: 96.87

Lipophilicity

ILOGP: 1.09
XLOGP3: -2.26
WLOGP: -1.79

MLOGP:-3.07
Silicos ITLogP: 0.91
Consensus LogP:-1.02

Water solubility

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

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

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

Phyarmacokinetics

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

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03

19735155

[O-]C(=O)[C@@H]1CCCN1C(=O)c1c[nH+]cc(c1)[O-]

Physiochemical Properties

Formula: C11H11N2O4
Mol.Weight: 235.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 59.21
TPSA: 97.64

Lipophilicity

ILOGP: 1.02
XLOGP3: 0.07
WLOGP: -1.38

MLOGP:-0.33
Silicos ITLogP: 0.12
Consensus LogP:-0.10

Water solubility

ESOL
LogS: -1.41
Solubility(mg/ml): 9.240000
Solubility(mol/l): 0.039300
Class: Very soluble

Ali
LogS: -1.67
Solubility(mg/ml): 4.980000
Solubility(mol/l): 0.021200
Class: Very soluble

SilicosIT
LogS: -0.99
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.101000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.69

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.14

77372817

COc1ccc(cc1N(C(=O)C([NH3+])(C)C)C)C

Physiochemical Properties

Formula: C13H21N2O2
Mol.Weight: 237.32
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 70.73
TPSA: 57.18

Lipophilicity

ILOGP: 2.40
XLOGP3: 1.30
WLOGP: 0.99

MLOGP:-2.16
Silicos ITLogP: 1.41
Consensus LogP:0.79

Water solubility

ESOL
LogS: -2.13
Solubility(mg/ml): 1.770000
Solubility(mol/l): 0.007460
Class: Soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.880000
Solubility(mol/l): 0.007930
Class: Soluble

SilicosIT
LogS: -3.06
Solubility(mg/ml): 0.209000
Solubility(mol/l): 0.000879
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.82

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.89

77424810

O=C(C([NH3+])(C)C)N(c1cc(ccc1C)C(C)C)C

Physiochemical Properties

Formula: C15H25N2O
Mol.Weight: 249.37
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 78.82
TPSA: 47.95

Lipophilicity

ILOGP: 2.93
XLOGP3: 2.45
WLOGP: 2.10

MLOGP:-1.05
Silicos ITLogP: 2.48
Consensus LogP:1.78

Water solubility

ESOL
LogS: -2.91
Solubility(mg/ml): 0.305000
Solubility(mol/l): 0.001220
Class: Soluble

Ali
LogS: -3.10
Solubility(mg/ml): 0.198000
Solubility(mol/l): 0.000793
Class: Soluble

SilicosIT
LogS: -3.75
Solubility(mg/ml): 0.044300
Solubility(mol/l): 0.000178
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.08

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: 1.99

82549116

COc1cccc(c1)NC(=O)[C@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C11H14N2O4
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 60.66
TPSA: 106.10

Lipophilicity

ILOGP: 1.31
XLOGP3: -2.59
WLOGP: -1.81

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

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.59

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27

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

83376412

[NH3+][C@H](C(=O)[O-])Cc1nnc(o1)Cc1ccccc1

Physiochemical Properties

Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 62.13
TPSA: 106.69

Lipophilicity

ILOGP: 1.23
XLOGP3: -1.59
WLOGP: -1.44

MLOGP:-3.18
Silicos ITLogP: 1.27
Consensus LogP:-0.74

Water solubility

ESOL
LogS: -0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.321000
Class: Very soluble

Ali
LogS: -0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.722000
Class: Very soluble

SilicosIT
LogS: -3.26
Solubility(mg/ml): 0.135000
Solubility(mol/l): 0.000547
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.94

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.06

83290540

[O-]C(=O)C[C@@H](c1nc(=O)[nH]c(c1C)C)[NH3+]

Physiochemical Properties

Formula: C9H13N3O3
Mol.Weight: 211.22
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.44
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 53.16
TPSA: 113.52

Lipophilicity

ILOGP: 0.82
XLOGP3: -3.31
WLOGP: -2.51

MLOGP:-4.34
Silicos ITLogP: 0.98
Consensus LogP:-1.67

Water solubility

ESOL
LogS: 0.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.880000
Class: Highly soluble

Ali
LogS: 1.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.81
Solubility(mg/ml): 3.280000
Solubility(mol/l): 0.015500
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: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69

83327129

[NH3+]C[C@H](c1ccc2c(n1)cc(cc2)C)C(=O)[O-]

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: 1.52
XLOGP3: -1.13
WLOGP: -0.38

MLOGP:-2.62
Silicos ITLogP: 1.97
Consensus LogP:-0.13

Water solubility

ESOL
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.161000
Class: Very soluble

Ali
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.846000
Class: Very 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: -8.51

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: 2.36

2384840

[O-]C(=O)CNC(=O)[C@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C6H9N2O5
Mol.Weight: 189.15
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 37.58
TPSA: 137.00

Lipophilicity

ILOGP: 0.02
XLOGP3: -4.52
WLOGP: -5.40

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

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.66

Druglikeness

Lipinski: 0
Ghose: 2
Veber: 0
Egan: 1
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.04

76167454

On1c(C[C@@H]2COCC[NH2+]2)nc2c1cccc2

Physiochemical Properties

Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.42
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 68.12
TPSA: 63.89

Lipophilicity

ILOGP: 2.09
XLOGP3: 1.08
WLOGP: -0.60

MLOGP:-2.65
Silicos ITLogP: 0.92
Consensus LogP:0.17

Water solubility

ESOL
LogS: -2.23
Solubility(mg/ml): 1.370000
Solubility(mol/l): 0.005850
Class: Soluble

Ali
LogS: -2.01
Solubility(mg/ml): 2.270000
Solubility(mol/l): 0.009690
Class: Soluble

SilicosIT
LogS: -2.59
Solubility(mg/ml): 0.598000
Solubility(mol/l): 0.002550
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.96

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.15

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

83378138

[O-]C(=O)[C@H](Cc1nnc(o1)Cc1cccnc1)[NH3+]

Physiochemical Properties

Formula: C11H12N4O3
Mol.Weight: 248.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 1
MR: 59.92
TPSA: 119.58

Lipophilicity

ILOGP: 1.16
XLOGP3: -2.66
WLOGP: -2.04

MLOGP:-4.26
Silicos ITLogP: 0.74
Consensus LogP:-1.41

Water solubility

ESOL
LogS: 0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.490000
Class: Highly soluble

Ali
LogS: 0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.990000
Class: Highly soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.320000
Solubility(mol/l): 0.001290
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: -9.70

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: 3.04

76161113

[O-]C(=O)[C@H](Cc1scc(n1)c1ccncc1)[NH3+]

Physiochemical Properties

Formula: C11H11N3O2S
Mol.Weight: 249.29
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 63.72
TPSA: 121.79

Lipophilicity

ILOGP: 1.15
XLOGP3: -1.75
WLOGP: -0.89

MLOGP:-4.27
Silicos ITLogP: 2.16
Consensus LogP:-0.72

Water solubility

ESOL
LogS: -0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.318000
Class: Very soluble

Ali
LogS: -0.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.510000
Class: Very soluble

SilicosIT
LogS: -2.91
Solubility(mg/ml): 0.305000
Solubility(mol/l): 0.001220
Class: 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: 3.06

82378167

[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: 1.00
XLOGP3: 1.54
WLOGP: -1.17

MLOGP:-2.69
Silicos ITLogP: 1.09
Consensus LogP:-0.05

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

82548336

[O-]C(=O)C[C@@H](C(=O)Nc1ccc(c(c1)C)C)[NH3+]

Physiochemical Properties

Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 64.10
TPSA: 96.87

Lipophilicity

ILOGP: 1.36
XLOGP3: -1.56
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.63

Water solubility

ESOL
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.558000
Class: Very soluble

Ali
LogS: 0.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.080000
Class: Highly soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.531000
Solubility(mol/l): 0.002250
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.85

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

83367755

[O-]C(=O)C[C@H](C(=O)NCc1cccc(c1)F)[NH3+]

Physiochemical Properties

Formula: C11H13FN2O3
Mol.Weight: 240.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 57.39
TPSA: 96.87

Lipophilicity

ILOGP: 1.23
XLOGP3: -2.52
WLOGP: -1.54

MLOGP:-2.94
Silicos ITLogP: 0.84
Consensus LogP:-0.98

Water solubility

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

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

SilicosIT
LogS: -2.56
Solubility(mg/ml): 0.666000
Solubility(mol/l): 0.002770
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.55

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.05

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

76161665

[O-]C(=O)[C@H](Cc1ncc(o1)c1ccncc1)[NH3+]

Physiochemical Properties

Formula: C11H11N3O3
Mol.Weight: 233.22
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 58.11
TPSA: 106.69

Lipophilicity

ILOGP: 1.11
XLOGP3: -2.37
WLOGP: -1.36

MLOGP:-4.68
Silicos ITLogP: 0.91
Consensus LogP:-1.28

Water solubility

ESOL
LogS: -0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.982000
Class: Very soluble

Ali
LogS: 0.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.650000
Class: Highly soluble

SilicosIT
LogS: -2.86
Solubility(mg/ml): 0.323000
Solubility(mol/l): 0.001380
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.41

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.15

57535487

[O-]C(=O)C[C@H](COc1cccc2c1nccc2)[NH3+]

Physiochemical Properties

Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 66.45
TPSA: 89.89

Lipophilicity

ILOGP: 1.45
XLOGP3: -1.77
WLOGP: -0.64

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

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.06

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61

82548329

[NH3+][C@@H](C(=O)NCc1ccc(cc1)C)CC(=O)[O-]

Physiochemical Properties

Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 62.40
TPSA: 96.87

Lipophilicity

ILOGP: 1.47
XLOGP3: -2.26
WLOGP: -1.79

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

Water solubility

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

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

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

Phyarmacokinetics

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

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97

83339080

[NH3+]C[C@@H](c1csc(n1)C(F)(F)F)C(=O)[O-]

Physiochemical Properties

Formula: C7H7F3N2O2S
Mol.Weight: 240.20
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 45.49
TPSA: 108.90

Lipophilicity

ILOGP: 1.04
XLOGP3: -1.81
WLOGP: 0.39

MLOGP:-3.67
Silicos ITLogP: 2.19
Consensus LogP:-0.37

Water solubility

ESOL
LogS: -0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.674000
Class: Very soluble

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

SilicosIT
LogS: -1.66
Solubility(mg/ml): 5.300000
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: -9.05

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.92

83327126

[NH3+]C[C@H](c1ccc2c(n1)ccc(c2)C)C(=O)[O-]

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: 1.49
XLOGP3: -1.13
WLOGP: -0.38

MLOGP:-2.62
Silicos ITLogP: 1.97
Consensus LogP:-0.14

Water solubility

ESOL
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.161000
Class: Very soluble

Ali
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.846000
Class: Very 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: -8.51

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: 2.35

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

83365487

[O-]C(=O)C[C@H](C(=O)NCc1cccc(c1)O)[NH3+]

Physiochemical Properties

Formula: C11H14N2O4
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 59.46
TPSA: 117.10

Lipophilicity

ILOGP: 0.85
XLOGP3: -2.98
WLOGP: -2.39

MLOGP:-3.89
Silicos ITLogP: -0.06
Consensus LogP:-1.69

Water solubility

ESOL
LogS: 0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.960000
Class: Highly soluble

Ali
LogS: 1.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.70
Solubility(mg/ml): 4.720000
Solubility(mol/l): 0.019800
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.87

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96

83336102

COc1ncc2c(n1)c(c[nH]2)[C@H](C(=O)[O-])C[NH3+]

Physiochemical Properties

Formula: C10H12N4O3
Mol.Weight: 236.23
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 58.76
TPSA: 118.57

Lipophilicity

ILOGP: 0.95
XLOGP3: -3.00
WLOGP: -1.96

MLOGP:-4.52
Silicos ITLogP: 0.52
Consensus LogP:-1.60

Water solubility

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

Ali
LogS: 1.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.14
Solubility(mg/ml): 1.700000
Solubility(mol/l): 0.007210
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.87

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.73

37623091

[NH3+]CC(=O)NCC(=O)N1CCc2c(C1)cccc2

Physiochemical Properties

Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 72.27
TPSA: 77.05

Lipophilicity

ILOGP: 1.51
XLOGP3: -0.31
WLOGP: -1.60

MLOGP:-3.59
Silicos ITLogP: 0.76
Consensus LogP:-0.65

Water solubility

ESOL
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.079300
Class: Very soluble

Ali
LogS: -0.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.142000
Class: Very soluble

SilicosIT
LogS: -2.97
Solubility(mg/ml): 0.267000
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: -8.03

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: 1.96

76687737

Cc1ccccc1Cc1nc2c([nH]1)[C@H](O)C[NH2+]C2

Physiochemical Properties

Formula: C14H18N3O
Mol.Weight: 244.31
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 74.47
TPSA: 65.52

Lipophilicity

ILOGP: 1.63
XLOGP3: 0.75
WLOGP: -0.44

MLOGP:-2.95
Silicos ITLogP: 2.88
Consensus LogP:0.37

Water solubility

ESOL
LogS: -2.15
Solubility(mg/ml): 1.740000
Solubility(mol/l): 0.007120
Class: Soluble

Ali
LogS: -1.71
Solubility(mg/ml): 4.810000
Solubility(mol/l): 0.019700
Class: Very 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: -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: 3.08

49559576

C[C@H](CC(=O)Nc1nc2c(s1)CCCC2)[NH3+]

Physiochemical Properties

Formula: C11H18N3OS
Mol.Weight: 240.35
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 67.44
TPSA: 97.87

Lipophilicity

ILOGP: 1.29
XLOGP3: 1.52
WLOGP: 0.79

MLOGP:-2.92
Silicos ITLogP: 2.65
Consensus LogP:0.67

Water solubility

ESOL
LogS: -2.25
Solubility(mg/ml): 1.340000
Solubility(mol/l): 0.005560
Class: Soluble

Ali
LogS: -3.18
Solubility(mg/ml): 0.157000
Solubility(mol/l): 0.000655
Class: Soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.308000
Solubility(mol/l): 0.001280
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.69

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.57

13353964

[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: -0.27
XLOGP3: -4.49
WLOGP: -5.15

MLOGP:-5.46
Silicos ITLogP: -1.84
Consensus LogP:-3.44

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

13353960

[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: 0.00
XLOGP3: -4.49
WLOGP: -5.15

MLOGP:-5.46
Silicos ITLogP: -1.84
Consensus LogP:-3.39

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

37623229

COc1cccc(c1)NC(=O)CNC(=O)C[NH3+]

Physiochemical Properties

Formula: C11H16N3O3
Mol.Weight: 238.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 7
H-bond acceptors: 3
H-bond donors: 3
MR: 63.83
TPSA: 95.07

Lipophilicity

ILOGP: 1.12
XLOGP3: -0.49
WLOGP: -1.20

MLOGP:-4.03
Silicos ITLogP: 0.09
Consensus LogP:-0.90

Water solubility

ESOL
LogS: -0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.156000
Class: Very soluble

Ali
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.091400
Class: Very soluble

SilicosIT
LogS: -2.98
Solubility(mg/ml): 0.247000
Solubility(mol/l): 0.001040
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.10

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: 1.90

82550620

[O-]C(=O)C[C@@H](C(=O)Nc1cccc(c1)Cl)[NH3+]

Physiochemical Properties

Formula: C10H11ClN2O3
Mol.Weight: 242.66
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 59.17
TPSA: 96.87

Lipophilicity

ILOGP: 1.22
XLOGP3: -1.93
WLOGP: -1.16

MLOGP:-2.81
Silicos ITLogP: 0.69
Consensus LogP:-0.80

Water solubility

ESOL
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.839000
Class: Very soluble

Ali
LogS: 0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.610000
Class: Highly soluble

SilicosIT
LogS: -2.49
Solubility(mg/ml): 0.789000
Solubility(mol/l): 0.003250
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.15

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: 2.10

83376421

[NH3+][C@H](C(=O)[O-])Cc1nnc(o1)c1ccccc1C

Physiochemical Properties

Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 63.07
TPSA: 106.69

Lipophilicity

ILOGP: 1.74
XLOGP3: -1.52
WLOGP: -1.05

MLOGP:-2.91
Silicos ITLogP: 1.40
Consensus LogP:-0.47

Water solubility

ESOL
LogS: -0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.249000
Class: Very soluble

Ali
LogS: -0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.610000
Class: Very soluble

SilicosIT
LogS: -3.25
Solubility(mg/ml): 0.141000
Solubility(mol/l): 0.000569
Class: Soluble

Phyarmacokinetics

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

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.38

82550618

[O-]C(=O)C[C@@H](C(=O)Nc1ccccc1Cl)[NH3+]

Physiochemical Properties

Formula: C10H11ClN2O3
Mol.Weight: 242.66
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 59.17
TPSA: 96.87

Lipophilicity

ILOGP: 1.22
XLOGP3: -2.38
WLOGP: -1.16

MLOGP:-2.81
Silicos ITLogP: 0.69
Consensus LogP:-0.89

Water solubility

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

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

SilicosIT
LogS: -2.49
Solubility(mg/ml): 0.789000
Solubility(mol/l): 0.003250
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.47

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19

40495314

[NH3+]CC(=O)NCC(=O)Nc1cccc(c1)O

Physiochemical Properties

Formula: C10H14N3O3
Mol.Weight: 224.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 4
MR: 59.36
TPSA: 106.07

Lipophilicity

ILOGP: 0.84
XLOGP3: -1.29
WLOGP: -1.50

MLOGP:-4.32
Silicos ITLogP: -0.43
Consensus LogP:-1.34

Water solubility

ESOL
LogS: -0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.502000
Class: Very soluble

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

SilicosIT
LogS: -2.28
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.005220
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.58

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.76

83100910

[O-]C(=O)C[C@H](c1cccn2c1nc(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: 1.69
XLOGP3: -1.33
WLOGP: -0.95

MLOGP:-3.27
Silicos ITLogP: 0.90
Consensus LogP:-0.59

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: 2.56

49237142

C[C@H](CC(=O)Nc1scc(n1)C1CC1)[NH3+]

Physiochemical Properties

Formula: C10H16N3OS
Mol.Weight: 226.32
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 62.47
TPSA: 97.87

Lipophilicity

ILOGP: 1.51
XLOGP3: 1.02
WLOGP: 0.73

MLOGP:-3.21
Silicos ITLogP: 2.22
Consensus LogP:0.45

Water solubility

ESOL
LogS: -1.80
Solubility(mg/ml): 3.570000
Solubility(mol/l): 0.015800
Class: Very soluble

Ali
LogS: -2.66
Solubility(mg/ml): 0.490000
Solubility(mol/l): 0.002160
Class: Soluble

SilicosIT
LogS: -2.38
Solubility(mg/ml): 0.937000
Solubility(mol/l): 0.004140
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.96

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.24

37481740

[NH3+]CC(=O)NCC(=O)Nc1cccc(c1)Cl

Physiochemical Properties

Formula: C10H13ClN3O2
Mol.Weight: 242.68
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 62.35
TPSA: 85.84

Lipophilicity

ILOGP: 1.35
XLOGP3: -0.31
WLOGP: -0.55

MLOGP:-3.22
Silicos ITLogP: 0.69
Consensus LogP:-0.41

Water solubility

ESOL
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.093100
Class: Very soluble

Ali
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.092900
Class: Very soluble

SilicosIT
LogS: -3.47
Solubility(mg/ml): 0.081900
Solubility(mol/l): 0.000337
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.00

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.71

37810998

C[C@@H](C(=O)N(CC(=O)Nc1ccccc1)C)[NH3+]

Physiochemical Properties

Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 67.04
TPSA: 77.05

Lipophilicity

ILOGP: 2.05
XLOGP3: 0.12
WLOGP: -0.48

MLOGP:-3.20
Silicos ITLogP: 0.16
Consensus LogP:-0.27

Water solubility

ESOL
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.056800
Class: Very soluble

Ali
LogS: -1.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.050800
Class: Very soluble

SilicosIT
LogS: -2.56
Solubility(mg/ml): 0.652000
Solubility(mol/l): 0.002760
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.66

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13

50457640

COc1ccc(cc1NC(=O)[C@H]1C[C@H]1[NH3+])Cl

Physiochemical Properties

Formula: C11H14ClN2O2
Mol.Weight: 241.69
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 63.72
TPSA: 65.97

Lipophilicity

ILOGP: 2.33
XLOGP3: 1.47
WLOGP: 0.73

MLOGP:-2.55
Silicos ITLogP: 1.46
Consensus LogP:0.69

Water solubility

ESOL
LogS: -2.28
Solubility(mg/ml): 1.270000
Solubility(mol/l): 0.005270
Class: Soluble

Ali
LogS: -2.46
Solubility(mg/ml): 0.834000
Solubility(mol/l): 0.003450
Class: Soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.168000
Solubility(mol/l): 0.000695
Class: Soluble

Phyarmacokinetics

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

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.59

37805795

O=C(N([C@H](c1cc2c(o1)cccc2)C)C)[C@@H]([NH3+])C

Physiochemical Properties

Formula: C14H19N2O2
Mol.Weight: 247.31
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 72.28
TPSA: 61.09

Lipophilicity

ILOGP: 2.48
XLOGP3: 1.55
WLOGP: 1.26

MLOGP:-2.72
Silicos ITLogP: 1.72
Consensus LogP:0.86

Water solubility

ESOL
LogS: -2.46
Solubility(mg/ml): 0.866000
Solubility(mol/l): 0.003500
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.893000
Solubility(mol/l): 0.003610
Class: Soluble

SilicosIT
LogS: -3.48
Solubility(mg/ml): 0.082300
Solubility(mol/l): 0.000333
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.71

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.20

37805796

O=C(N([C@@H](c1cc2c(o1)cccc2)C)C)[C@@H]([NH3+])C

Physiochemical Properties

Formula: C14H19N2O2
Mol.Weight: 247.31
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 72.28
TPSA: 61.09

Lipophilicity

ILOGP: 2.20
XLOGP3: 1.55
WLOGP: 1.26

MLOGP:-2.72
Silicos ITLogP: 1.72
Consensus LogP:0.80

Water solubility

ESOL
LogS: -2.46
Solubility(mg/ml): 0.866000
Solubility(mol/l): 0.003500
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.893000
Solubility(mol/l): 0.003610
Class: Soluble

SilicosIT
LogS: -3.48
Solubility(mg/ml): 0.082300
Solubility(mol/l): 0.000333
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.71

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.20

83359670

OC[C@H](C(=O)NCc1c[nH]c2c1cccc2)[NH3+]

Physiochemical Properties

Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 4
MR: 65.81
TPSA: 92.76

Lipophilicity

ILOGP: 1.00
XLOGP3: -0.50
WLOGP: -0.77

MLOGP:-4.08
Silicos ITLogP: 1.11
Consensus LogP:-0.65

Water solubility

ESOL
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.091400
Class: Very soluble

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

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000610
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.08

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16

49547786

C[C@H](CC(=O)Nc1sc2c(n1)CCC2)[NH3+]

Physiochemical Properties

Formula: C10H16N3OS
Mol.Weight: 226.32
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 62.63
TPSA: 97.87

Lipophilicity

ILOGP: 0.96
XLOGP3: 1.16
WLOGP: 0.40

MLOGP:-3.21
Silicos ITLogP: 2.39
Consensus LogP:0.34

Water solubility

ESOL
LogS: -1.96
Solubility(mg/ml): 2.500000
Solubility(mol/l): 0.011000
Class: Very soluble

Ali
LogS: -2.81
Solubility(mg/ml): 0.350000
Solubility(mol/l): 0.001550
Class: Soluble

SilicosIT
LogS: -2.61
Solubility(mg/ml): 0.550000
Solubility(mol/l): 0.002430
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: -6.86

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.48

76159797

[NH3+]C[C@H](C(=O)[O-])Cc1nnc(o1)c1ccccc1

Physiochemical Properties

Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 62.92
TPSA: 106.69

Lipophilicity

ILOGP: 1.67
XLOGP3: -1.98
WLOGP: -1.11

MLOGP:-2.91
Silicos ITLogP: 1.27
Consensus LogP:-0.61

Water solubility

ESOL
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.565000
Class: Very soluble

Ali
LogS: 0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.830000
Class: Highly soluble

SilicosIT
LogS: -3.26
Solubility(mg/ml): 0.135000
Solubility(mol/l): 0.000547
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.21

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.20

83271890

O[C@H](c1c(C)onc1[O-])[C@H]([NH3+])C

Physiochemical Properties

Formula: C7H12N2O3
Mol.Weight: 172.18
Heavy atoms: 12
Aromatic heavy atoms:5
Fraction Csp3: 0.57
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 41.31
TPSA: 96.96

Lipophilicity

ILOGP: 1.31
XLOGP3: -0.06
WLOGP: -0.53

MLOGP:-4.49
Silicos ITLogP: 0.06
Consensus LogP:-0.74

Water solubility

ESOL
LogS: -1.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.089900
Class: Very soluble

Ali
LogS: -1.53
Solubility(mg/ml): 5.140000
Solubility(mol/l): 0.029800
Class: Very soluble

SilicosIT
LogS: -0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.253000
Class: Soluble

Phyarmacokinetics

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

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: 3.69

37481829

[NH3+]CC(=O)NCC(=O)Nc1cccc(c1)C

Physiochemical Properties

Formula: C11H16N3O2
Mol.Weight: 222.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 62.30
TPSA: 85.84

Lipophilicity

ILOGP: 1.43
XLOGP3: 0.12
WLOGP: -0.90

MLOGP:-3.49
Silicos ITLogP: 0.52
Consensus LogP:-0.46

Water solubility

ESOL
LogS: -1.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.066800
Class: Very soluble

Ali
LogS: -1.48
Solubility(mg/ml): 7.390000
Solubility(mol/l): 0.033200
Class: Very soluble

SilicosIT
LogS: -3.24
Solubility(mg/ml): 0.127000
Solubility(mol/l): 0.000570
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: -7.57

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.62

82539371

[NH3+][C@H](C(=O)NCc1ccncc1)CC(=O)[O-]

Physiochemical Properties

Formula: C10H13N3O3
Mol.Weight: 223.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 55.23
TPSA: 109.76

Lipophilicity

ILOGP: 0.72
XLOGP3: -3.69
WLOGP: -2.70

MLOGP:-4.84
Silicos ITLogP: -0.13
Consensus LogP:-2.13

Water solubility

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

Ali
LogS: 1.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.91
Solubility(mg/ml): 2.770000
Solubility(mol/l): 0.012400
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: -10.28

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: 2.01

83376387

[NH3+][C@@H](C(=O)NCc1ccc(cc1)C#N)CC(=O)[O-]

Physiochemical Properties

Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 62.15
TPSA: 120.66

Lipophilicity

ILOGP: 1.44
XLOGP3: -2.90
WLOGP: -2.23

MLOGP:-3.96
Silicos ITLogP: 0.46
Consensus LogP:-1.44

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.87

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13

37481767

[NH3+]CC(=O)NCC(=O)Nc1ccccc1F

Physiochemical Properties

Formula: C10H13FN3O2
Mol.Weight: 226.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 57.29
TPSA: 85.84

Lipophilicity

ILOGP: 1.27
XLOGP3: -0.53
WLOGP: -0.65

MLOGP:-3.36
Silicos ITLogP: 0.47
Consensus LogP:-0.56

Water solubility

ESOL
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.162000
Class: Very soluble

Ali
LogS: -0.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.157000
Class: Very soluble

SilicosIT
LogS: -3.14
Solubility(mg/ml): 0.165000
Solubility(mol/l): 0.000731
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.06

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: 1.78

536609

O=C(Nc1ccccc1)C[C@@H]1[NH2+]CCNC1=O

Physiochemical Properties

Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 72.46
TPSA: 74.81

Lipophilicity

ILOGP: 1.65
XLOGP3: -0.24
WLOGP: -1.88

MLOGP:-3.60
Silicos ITLogP: 0.87
Consensus LogP:-0.64

Water solubility

ESOL
LogS: -1.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.072700
Class: Very soluble

Ali
LogS: -0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.134000
Class: Very soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.048900
Solubility(mol/l): 0.000209
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: -7.90

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.29

37481666

[NH3+]CC(=O)NCC(=O)Nc1cccnc1

Physiochemical Properties

Formula: C9H13N4O2
Mol.Weight: 209.23
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 55.13
TPSA: 98.73

Lipophilicity

ILOGP: 0.51
XLOGP3: -1.15
WLOGP: -1.81

MLOGP:-5.29
Silicos ITLogP: -0.49
Consensus LogP:-1.65

Water solubility

ESOL
LogS: -0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.487000
Class: Very soluble

Ali
LogS: -0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.371000
Class: Very soluble

SilicosIT
LogS: -2.48
Solubility(mg/ml): 0.688000
Solubility(mol/l): 0.003290
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.39

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.94

76137448

[NH3+]C[C@H](C(=O)[O-])Cc1nc2c(o1)cccn2

Physiochemical Properties

Formula: C10H11N3O3
Mol.Weight: 221.21
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 54.99
TPSA: 106.69

Lipophilicity

ILOGP: 1.25
XLOGP3: -2.37
WLOGP: -1.63

MLOGP:-3.98
Silicos ITLogP: 0.70
Consensus LogP:-1.21

Water solubility

ESOL
LogS: 0.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.350000
Class: Highly soluble

Ali
LogS: 0.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.650000
Class: Highly soluble

SilicosIT
LogS: -2.42
Solubility(mg/ml): 0.837000
Solubility(mol/l): 0.003780
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.33

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10

95534655

COc1ccc(cc1)OCc1[nH]nc(n1)[C@H]([NH3+])C

Physiochemical Properties

Formula: C12H17N4O2
Mol.Weight: 249.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 67.59
TPSA: 87.67

Lipophilicity

ILOGP: 1.32
XLOGP3: 0.75
WLOGP: 0.22

MLOGP:-3.78
Silicos ITLogP: 1.67
Consensus LogP:0.04

Water solubility

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

Ali
LogS: -2.17
Solubility(mg/ml): 1.680000
Solubility(mol/l): 0.006750
Class: Soluble

SilicosIT
LogS: -3.73
Solubility(mg/ml): 0.045900
Solubility(mol/l): 0.000184
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.29

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.13

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

20273609

[O-]C(=O)[C@@H](Cc1csc(n1)c1ccccn1)[NH3+]

Physiochemical Properties

Formula: C11H11N3O2S
Mol.Weight: 249.29
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 63.72
TPSA: 121.79

Lipophilicity

ILOGP: 1.37
XLOGP3: -1.71
WLOGP: -0.89

MLOGP:-4.00
Silicos ITLogP: 2.16
Consensus LogP:-0.62

Water solubility

ESOL
LogS: -0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.300000
Class: Very soluble

Ali
LogS: -0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.463000
Class: Very soluble

SilicosIT
LogS: -2.91
Solubility(mg/ml): 0.305000
Solubility(mol/l): 0.001220
Class: 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: 3.10

82538911

[NH3+][C@H](C(=O)Nc1ccc(cc1)C)CC(=O)[O-]

Physiochemical Properties

Formula: C11H14N2O3
Mol.Weight: 222.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 59.13
TPSA: 96.87

Lipophilicity

ILOGP: 1.18
XLOGP3: -2.19
WLOGP: -1.51

MLOGP:-3.08
Silicos ITLogP: 0.52
Consensus LogP:-1.02

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.21

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96

73711792

O=C(n1c[nH+]cc1)c1ccc(o1)Cn1c[nH+]cc1

Physiochemical Properties

Formula: C12H12N4O2
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 63.99
TPSA: 68.35

Lipophilicity

ILOGP: 1.79
XLOGP3: 0.67
WLOGP: 0.25

MLOGP:-0.19
Silicos ITLogP: 0.63
Consensus LogP:0.63

Water solubility

ESOL
LogS: -2.13
Solubility(mg/ml): 1.810000
Solubility(mol/l): 0.007430
Class: Soluble

Ali
LogS: -1.68
Solubility(mg/ml): 5.080000
Solubility(mol/l): 0.020800
Class: Very soluble

SilicosIT
LogS: -3.03
Solubility(mg/ml): 0.228000
Solubility(mol/l): 0.000933
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.31

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.53

1731778

O=C(C[C@H](C(=O)[O-])[NH3+])NCC(=O)[O-]

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: 0.00
XLOGP3: -4.52
WLOGP: -5.40

MLOGP:-5.57
Silicos ITLogP: -1.85
Consensus LogP:-3.47

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: 2.03

37481839

[NH3+]CC(=O)NCC(=O)Nc1ccccc1C

Physiochemical Properties

Formula: C11H16N3O2
Mol.Weight: 222.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 62.30
TPSA: 85.84

Lipophilicity

ILOGP: 1.73
XLOGP3: -0.71
WLOGP: -0.90

MLOGP:-3.49
Silicos ITLogP: 0.52
Consensus LogP:-0.57

Water solubility

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

Ali
LogS: -0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.242000
Class: Very soluble

SilicosIT
LogS: -3.24
Solubility(mg/ml): 0.127000
Solubility(mol/l): 0.000570
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.16

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.62

48404549

O=C(Nc1ccccc1C(=O)N)Cn1c[nH+]cc1

Physiochemical Properties

Formula: C12H13N4O2
Mol.Weight: 245.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 66.31
TPSA: 91.26

Lipophilicity

ILOGP: 1.40
XLOGP3: 0.24
WLOGP: -0.15

MLOGP:-0.25
Silicos ITLogP: 0.07
Consensus LogP:0.26

Water solubility

ESOL
LogS: -1.63
Solubility(mg/ml): 5.700000
Solubility(mol/l): 0.023200
Class: Very soluble

Ali
LogS: -1.72
Solubility(mg/ml): 4.710000
Solubility(mol/l): 0.019200
Class: Very soluble

SilicosIT
LogS: -2.93
Solubility(mg/ml): 0.289000
Solubility(mol/l): 0.001180
Class: Soluble

Phyarmacokinetics

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

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03

83363240

CC[C@@H](C(=O)NC/C=C/c1ccc(cc1)F)[NH3+]

Physiochemical Properties

Formula: C13H18FN2O
Mol.Weight: 237.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 67.49
TPSA: 56.74

Lipophilicity

ILOGP: 2.33
XLOGP3: 1.80
WLOGP: 1.29

MLOGP:-1.53
Silicos ITLogP: 2.45
Consensus LogP:1.27

Water solubility

ESOL
LogS: -2.31
Solubility(mg/ml): 1.160000
Solubility(mol/l): 0.004890
Class: Soluble

Ali
LogS: -2.61
Solubility(mg/ml): 0.582000
Solubility(mol/l): 0.002450
Class: Soluble

SilicosIT
LogS: -3.66
Solubility(mg/ml): 0.051900
Solubility(mol/l): 0.000219
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.47

Druglikeness

Lipinski: 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

37769622

[NH3+]CC(=O)NCC(=O)Nc1cccc2c1cn[nH]2

Physiochemical Properties

Formula: C11H14N5O2
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 4
MR: 66.99
TPSA: 114.52

Lipophilicity

ILOGP: 0.08
XLOGP3: -0.83
WLOGP: -1.33

MLOGP:-4.57
Silicos ITLogP: 0.14
Consensus LogP:-1.30

Water solubility

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

Ali
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.080400
Class: Very soluble

SilicosIT
LogS: -3.37
Solubility(mg/ml): 0.106000
Solubility(mol/l): 0.000428
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91

195750

O=C(C[C@@H]1[NH2+]CCNC1=O)Nc1cccc(c1)C

Physiochemical Properties

Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 77.43
TPSA: 74.81

Lipophilicity

ILOGP: 2.02
XLOGP3: 0.12
WLOGP: -1.57

MLOGP:-3.32
Silicos ITLogP: 1.36
Consensus LogP:-0.28

Water solubility

ESOL
LogS: -1.44
Solubility(mg/ml): 9.060000
Solubility(mol/l): 0.036500
Class: Very soluble

Ali
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.056700
Class: Very soluble

SilicosIT
LogS: -4.07
Solubility(mg/ml): 0.021300
Solubility(mol/l): 0.000086
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.73

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38

76161653

[NH3+][C@H](C(=O)[O-])Cc1nnc(o1)c1ccccc1

Physiochemical Properties

Formula: C11H11N3O3
Mol.Weight: 233.22
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 58.11
TPSA: 106.69

Lipophilicity

ILOGP: 1.29
XLOGP3: -1.88
WLOGP: -1.36

MLOGP:-3.19
Silicos ITLogP: 0.91
Consensus LogP:-0.85

Water solubility

ESOL
LogS: -0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.483000
Class: Very soluble

Ali
LogS: 0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.440000
Class: Highly soluble

SilicosIT
LogS: -2.86
Solubility(mg/ml): 0.323000
Solubility(mol/l): 0.001380
Class: 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: 3.20

87492690

[NH3+][C@H](C(=O)[O-])C[NH+]([C@H](O)C)[C@H](C)[O-]

Physiochemical Properties

Formula: C7H16N2O4
Mol.Weight: 192.21
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 44.50
TPSA: 115.50

Lipophilicity

ILOGP: 0.75
XLOGP3: -3.64
WLOGP: -4.65

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

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.06

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.69

83359673

OC[C@H](C(=O)NCc1ccc2c(c1)[nH]cc2)[NH3+]

Physiochemical Properties

Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 4
MR: 65.81
TPSA: 92.76

Lipophilicity

ILOGP: 1.16
XLOGP3: -0.40
WLOGP: -0.77

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

Water solubility

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

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

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000610
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.01

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.06

37805784

[NH3+]CC(=O)N([C@@H](c1cc2c(o1)cccc2)C)C

Physiochemical Properties

Formula: C13H17N2O2
Mol.Weight: 233.29
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 67.47
TPSA: 61.09

Lipophilicity

ILOGP: 2.07
XLOGP3: 1.15
WLOGP: 0.87

MLOGP:-2.98
Silicos ITLogP: 1.51
Consensus LogP:0.52

Water solubility

ESOL
LogS: -2.14
Solubility(mg/ml): 1.700000
Solubility(mol/l): 0.007270
Class: Soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.190000
Solubility(mol/l): 0.009390
Class: Soluble

SilicosIT
LogS: -3.45
Solubility(mg/ml): 0.083200
Solubility(mol/l): 0.000356
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.91

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.87

83380023

[O-]C(=O)C[C@@H](c1nnc(o1)c1cnc(cn1)C)[NH3+]

Physiochemical Properties

Formula: C10H11N5O3
Mol.Weight: 249.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 1
MR: 58.66
TPSA: 132.47

Lipophilicity

ILOGP: 0.95
XLOGP3: -4.15
WLOGP: -2.07

MLOGP:-5.07
Silicos ITLogP: 0.36
Consensus LogP:-1.99

Water solubility

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

Ali
LogS: 1.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.50
Solubility(mg/ml): 0.788000
Solubility(mol/l): 0.003160
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: -10.77

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: 3.45

77416735

[O-]C(=O)C[C@@](c1ccc2c(c1)nc(n2C)C)([NH3+])C

Physiochemical Properties

Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 69.03
TPSA: 85.59

Lipophilicity

ILOGP: 1.45
XLOGP3: -1.86
WLOGP: -0.63

MLOGP:-2.73
Silicos ITLogP: 1.16
Consensus LogP:-0.52

Water solubility

ESOL
LogS: -0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.423000
Class: Very soluble

Ali
LogS: 0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.820000
Class: Highly soluble

SilicosIT
LogS: -2.72
Solubility(mg/ml): 0.470000
Solubility(mol/l): 0.001900
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.13

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40

82961754

[O-]C(=O)C[C@@H]([NH3+])C(=O)NCc1ccc(s1)C

Physiochemical Properties

Formula: C10H14N2O3S
Mol.Weight: 242.29
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.40
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 60.28
TPSA: 125.11

Lipophilicity

ILOGP: 1.63
XLOGP3: -2.51
WLOGP: -1.73

MLOGP:-3.99
Silicos ITLogP: 1.54
Consensus LogP:-1.01

Water solubility

ESOL
LogS: 0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.530000
Class: Highly soluble

Ali
LogS: 0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.670000
Class: Highly soluble

SilicosIT
LogS: -1.93
Solubility(mg/ml): 2.820000
Solubility(mol/l): 0.011600
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: -9.56

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

37770369

[NH3+]CC(=O)NCC(=O)Nc1ccc(=O)n(c1)C

Physiochemical Properties

Formula: C10H15N4O3
Mol.Weight: 239.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 62.86
TPSA: 107.84

Lipophilicity

ILOGP: 0.88
XLOGP3: -2.28
WLOGP: -2.51

MLOGP:-5.05
Silicos ITLogP: -0.86
Consensus LogP:-1.96

Water solubility

ESOL
LogS: 0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.770000
Class: Highly soluble

Ali
LogS: 0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.550000
Class: Highly soluble

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.670000
Solubility(mol/l): 0.011100
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: -9.38

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30

83364578

NC(=O)C[C@H](C(=O)NCc1cccc(c1)O)[NH3+]

Physiochemical Properties

Formula: C11H16N3O3
Mol.Weight: 238.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 4
MR: 62.53
TPSA: 120.06

Lipophilicity

ILOGP: 0.73
XLOGP3: -1.35
WLOGP: -1.66

MLOGP:-4.30
Silicos ITLogP: -0.29
Consensus LogP:-1.37

Water solubility

ESOL
LogS: -0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.466000
Class: Very soluble

Ali
LogS: -0.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.213000
Class: Very soluble

SilicosIT
LogS: -1.92
Solubility(mg/ml): 2.870000
Solubility(mol/l): 0.012100
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.71

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97

37476000

C[C@H](CC(=O)Nc1nc2c(s1)cccc2)[NH3+]

Physiochemical Properties

Formula: C11H14N3OS
Mol.Weight: 236.31
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 67.51
TPSA: 97.87

Lipophilicity

ILOGP: 1.71
XLOGP3: 1.42
WLOGP: 1.06

MLOGP:-2.59
Silicos ITLogP: 2.30
Consensus LogP:0.78

Water solubility

ESOL
LogS: -2.35
Solubility(mg/ml): 1.050000
Solubility(mol/l): 0.004450
Class: Soluble

Ali
LogS: -3.08
Solubility(mg/ml): 0.197000
Solubility(mol/l): 0.000832
Class: Soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.082100
Solubility(mol/l): 0.000348
Class: Soluble

Phyarmacokinetics

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

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.91

41290535

[NH3+]CC(=O)NCCOc1ccc2c(c1)cccc2

Physiochemical Properties

Formula: C14H17N2O2
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 71.83
TPSA: 65.97

Lipophilicity

ILOGP: 1.90
XLOGP3: 1.87
WLOGP: 0.58

MLOGP:-2.37
Silicos ITLogP: 1.92
Consensus LogP:0.78

Water solubility

ESOL
LogS: -2.55
Solubility(mg/ml): 0.685000
Solubility(mol/l): 0.002790
Class: Soluble

Ali
LogS: -2.88
Solubility(mg/ml): 0.326000
Solubility(mol/l): 0.001330
Class: Soluble

SilicosIT
LogS: -4.67
Solubility(mg/ml): 0.005180
Solubility(mol/l): 0.000021
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.47

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.78

50459380

[NH3+][C@@H]1C[C@@H]1C(=O)N(CCc1ccncc1)C

Physiochemical Properties

Formula: C12H18N3O
Mol.Weight: 220.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 62.99
TPSA: 60.84

Lipophilicity

ILOGP: 1.99
XLOGP3: 0.39
WLOGP: -0.29

MLOGP:-3.36
Silicos ITLogP: 0.89
Consensus LogP:-0.07

Water solubility

ESOL
LogS: -1.40
Solubility(mg/ml): 8.790000
Solubility(mol/l): 0.039900
Class: Very soluble

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

SilicosIT
LogS: -2.52
Solubility(mg/ml): 0.659000
Solubility(mol/l): 0.002990
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: -7.37

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.45

83360598

[NH3+][C@H](C(=O)[O-])Cc1nnc(o1)c1ccncc1

Physiochemical Properties

Formula: C10H10N4O3
Mol.Weight: 234.21
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 55.90
TPSA: 119.58

Lipophilicity

ILOGP: 0.97
XLOGP3: -2.95
WLOGP: -1.97

MLOGP:-4.28
Silicos ITLogP: 0.40
Consensus LogP:-1.57

Water solubility

ESOL
LogS: 0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.250000
Class: Highly soluble

Ali
LogS: 1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.970000
Class: Highly soluble

SilicosIT
LogS: -2.49
Solubility(mg/ml): 0.765000
Solubility(mol/l): 0.003270
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.82

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.14

29570997

[NH3+][C@H](C(=O)[O-])Cc1cccc(c1)c1ccccc1

Physiochemical Properties

Formula: C15H15NO2
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 70.25
TPSA: 67.77

Lipophilicity

ILOGP: 1.77
XLOGP3: 0.11
WLOGP: 0.26

MLOGP:-1.16
Silicos ITLogP: 2.60
Consensus LogP:0.71

Water solubility

ESOL
LogS: -1.63
Solubility(mg/ml): 5.600000
Solubility(mol/l): 0.023200
Class: Very soluble

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

SilicosIT
LogS: -4.39
Solubility(mg/ml): 0.009850
Solubility(mol/l): 0.000041
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.69

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: 2.16

82538908

[O-]C(=O)C[C@@H](C(=O)Nc1cccc(c1)C)[NH3+]

Physiochemical Properties

Formula: C11H14N2O3
Mol.Weight: 222.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 59.13
TPSA: 96.87

Lipophilicity

ILOGP: 1.19
XLOGP3: -1.98
WLOGP: -1.51

MLOGP:-3.08
Silicos ITLogP: 0.52
Consensus LogP:-0.97

Water solubility

ESOL
LogS: 0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.210000
Class: Highly soluble

Ali
LogS: 0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.950000
Class: Highly soluble

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.06

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: 2.03

83365486

[NH3+][C@@H](C(=O)[O-])CC(=O)NCc1ccc(cc1)O

Physiochemical Properties

Formula: C11H14N2O4
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 59.46
TPSA: 117.10

Lipophilicity

ILOGP: 0.68
XLOGP3: -2.98
WLOGP: -2.39

MLOGP:-3.89
Silicos ITLogP: -0.06
Consensus LogP:-1.73

Water solubility

ESOL
LogS: 0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.960000
Class: Highly soluble

Ali
LogS: 1.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.70
Solubility(mg/ml): 4.720000
Solubility(mol/l): 0.019800
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.87

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.93

37623252

[NH3+]CC(=O)NCC(=O)Nc1ccc(c(c1)C)C

Physiochemical Properties

Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 67.27
TPSA: 85.84

Lipophilicity

ILOGP: 1.50
XLOGP3: 0.54
WLOGP: -0.59

MLOGP:-3.20
Silicos ITLogP: 1.04
Consensus LogP:-0.14

Water solubility

ESOL
LogS: -1.51
Solubility(mg/ml): 7.300000
Solubility(mol/l): 0.030900
Class: Very soluble

Ali
LogS: -1.91
Solubility(mg/ml): 2.880000
Solubility(mol/l): 0.012200
Class: Very soluble

SilicosIT
LogS: -3.63
Solubility(mg/ml): 0.055300
Solubility(mol/l): 0.000234
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.36

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.75

41295860

[NH3+]CC(=O)NCCOc1cccc2c1nccc2

Physiochemical Properties

Formula: C13H16N3O2
Mol.Weight: 246.29
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 69.62
TPSA: 78.86

Lipophilicity

ILOGP: 1.63
XLOGP3: 0.29
WLOGP: -0.03

MLOGP:-3.59
Silicos ITLogP: 1.38
Consensus LogP:-0.06

Water solubility

ESOL
LogS: -1.56
Solubility(mg/ml): 6.710000
Solubility(mol/l): 0.027200
Class: Very soluble

Ali
LogS: -1.51
Solubility(mg/ml): 7.640000
Solubility(mol/l): 0.031000
Class: Very soluble

SilicosIT
LogS: -4.30
Solubility(mg/ml): 0.012300
Solubility(mol/l): 0.000050
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.60

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.05

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

40810009

O=C([C@H]([NH3+])C)NCc1nc2c(s1)cccc2

Physiochemical Properties

Formula: C11H14N3OS
Mol.Weight: 236.31
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 65.97
TPSA: 97.87

Lipophilicity

ILOGP: 1.65
XLOGP3: 1.02
WLOGP: 0.39

MLOGP:-3.27
Silicos ITLogP: 2.30
Consensus LogP:0.42

Water solubility

ESOL
LogS: -2.10
Solubility(mg/ml): 1.880000
Solubility(mol/l): 0.007940
Class: Soluble

Ali
LogS: -2.66
Solubility(mg/ml): 0.511000
Solubility(mol/l): 0.002160
Class: Soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.082100
Solubility(mol/l): 0.000348
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.02

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.82

19256546

O=C(Nc1cccc(c1)N)CCCn1cncc1

Physiochemical Properties

Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 71.34
TPSA: 72.94

Lipophilicity

ILOGP: 1.51
XLOGP3: 0.43
WLOGP: 1.70

MLOGP:0.50
Silicos ITLogP: 0.89
Consensus LogP:1.01

Water solubility

ESOL
LogS: -1.68
Solubility(mg/ml): 5.080000
Solubility(mol/l): 0.020800
Class: Very soluble

Ali
LogS: -1.53
Solubility(mg/ml): 7.220000
Solubility(mol/l): 0.029600
Class: Very soluble

SilicosIT
LogS: -3.79
Solubility(mg/ml): 0.039700
Solubility(mol/l): 0.000163
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.48

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.99

82548338

[NH3+][C@H](C(=O)Nc1cc(C)cc(c1)C)CC(=O)[O-]

Physiochemical Properties

Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 64.10
TPSA: 96.87

Lipophilicity

ILOGP: 1.02
XLOGP3: -1.83
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.75

Water solubility

ESOL
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.826000
Class: Very soluble

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

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.531000
Solubility(mol/l): 0.002250
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.04

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15

35222948

O=C([C@H]([NH3+])C)N[C@@H](c1cc2c(o1)cccc2)C

Physiochemical Properties

Formula: C13H17N2O2
Mol.Weight: 233.29
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 67.37
TPSA: 69.88

Lipophilicity

ILOGP: 2.12
XLOGP3: 1.37
WLOGP: 0.92

MLOGP:-2.98
Silicos ITLogP: 1.79
Consensus LogP:0.64

Water solubility

ESOL
LogS: -2.28
Solubility(mg/ml): 1.230000
Solubility(mol/l): 0.005280
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.846000
Solubility(mol/l): 0.003630
Class: Soluble

SilicosIT
LogS: -3.81
Solubility(mg/ml): 0.036400
Solubility(mol/l): 0.000156
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: -6.75

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09

37622912

Fc1ccc(cc1NC(=O)CNC(=O)C[NH3+])F

Physiochemical Properties

Formula: C10H12F2N3O2
Mol.Weight: 244.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 57.25
TPSA: 85.84

Lipophilicity

ILOGP: 1.01
XLOGP3: -0.26
WLOGP: -0.09

MLOGP:-2.95
Silicos ITLogP: 0.92
Consensus LogP:-0.27

Water solubility

ESOL
LogS: -1.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.088000
Class: Very soluble

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

SilicosIT
LogS: -3.41
Solubility(mg/ml): 0.094100
Solubility(mol/l): 0.000385
Class: Soluble

Phyarmacokinetics

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

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.92

76161004

[O-]C(=O)[C@H](Cc1scc(n1)c1ccccc1)[NH3+]

Physiochemical Properties

Formula: C12H12N2O2S
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 65.92
TPSA: 108.90

Lipophilicity

ILOGP: 1.56
XLOGP3: -0.43
WLOGP: -0.29

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

Water solubility

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

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

SilicosIT
LogS: -3.29
Solubility(mg/ml): 0.129000
Solubility(mol/l): 0.000519
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.12

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.11

83364574

[NH3+][C@@H](C(=O)[O-])CC(=O)NCc1ccc(cc1)N

Physiochemical Properties

Formula: C11H15N3O3
Mol.Weight: 237.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 61.84
TPSA: 122.89

Lipophilicity

ILOGP: 0.94
XLOGP3: -3.30
WLOGP: -2.51

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

Water solubility

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

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

SilicosIT
LogS: -1.92
Solubility(mg/ml): 2.860000
Solubility(mol/l): 0.012100
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.09

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.92

82910257

[O-]C(=O)C[C@@H](c1nc(c(n1C)C)C)[NH3+]

Physiochemical Properties

Formula: C9H15N3O2
Mol.Weight: 197.23
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 51.80
TPSA: 85.59

Lipophilicity

ILOGP: 1.17
XLOGP3: -3.04
WLOGP: -1.86

MLOGP:-4.20
Silicos ITLogP: 0.30
Consensus LogP:-1.53

Water solubility

ESOL
LogS: 0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.110000
Class: Highly soluble

Ali
LogS: 1.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.090400
Class: 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: 2
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.77

76165878

[NH3+]C[C@@H](Cc1scc(n1)c1ccncc1)O

Physiochemical Properties

Formula: C11H14N3OS
Mol.Weight: 236.31
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 65.05
TPSA: 101.89

Lipophilicity

ILOGP: 1.86
XLOGP3: 0.28
WLOGP: 0.35

MLOGP:-4.17
Silicos ITLogP: 2.62
Consensus LogP:0.19

Water solubility

ESOL
LogS: -1.73
Solubility(mg/ml): 4.440000
Solubility(mol/l): 0.018800
Class: Very soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.470000
Solubility(mol/l): 0.010400
Class: Very soluble

SilicosIT
LogS: -3.37
Solubility(mg/ml): 0.101000
Solubility(mol/l): 0.000427
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.54

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10

83364573

[NH3+][C@@H](C(=O)NCc1ccc(cc1)N)CC(=O)[O-]

Physiochemical Properties

Formula: C11H15N3O3
Mol.Weight: 237.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 61.84
TPSA: 122.89

Lipophilicity

ILOGP: 0.62
XLOGP3: -3.30
WLOGP: -2.51

MLOGP:-3.89
Silicos ITLogP: -0.29
Consensus LogP:-1.87

Water solubility

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

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

SilicosIT
LogS: -1.92
Solubility(mg/ml): 2.860000
Solubility(mol/l): 0.012100
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.09

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.91

37481773

[NH3+]CC(=O)NCC(=O)N[C@@H]1CCCC[C@@H]1C

Physiochemical Properties

Formula: C11H22N3O2
Mol.Weight: 228.31
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.82
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 62.85
TPSA: 85.84

Lipophilicity

ILOGP: 1.55
XLOGP3: 0.22
WLOGP: -0.96

MLOGP:-3.87
Silicos ITLogP: 0.21
Consensus LogP:-0.57

Water solubility

ESOL
LogS: -1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.100000
Class: Very soluble

Ali
LogS: -1.58
Solubility(mg/ml): 5.980000
Solubility(mol/l): 0.026200
Class: Very soluble

SilicosIT
LogS: -1.93
Solubility(mg/ml): 2.660000
Solubility(mol/l): 0.011700
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: -7.54

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66

37748615

[NH3+][C@@H](C(=O)NCc1ccc(cc1)C#N)CC(=O)N

Physiochemical Properties

Formula: C12H15N4O2
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 65.23
TPSA: 123.62

Lipophilicity

ILOGP: 1.04
XLOGP3: -1.27
WLOGP: -1.49

MLOGP:-4.37
Silicos ITLogP: 0.22
Consensus LogP:-1.17

Water solubility

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

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

SilicosIT
LogS: -2.58
Solubility(mg/ml): 0.652000
Solubility(mol/l): 0.002640
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.71

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19

22048664

[O-]C(=O)[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@@H]([NH3+])C)CCC2

Physiochemical Properties

Formula: C11H18N2O3
Mol.Weight: 226.27
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.82
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 61.57
TPSA: 88.08

Lipophilicity

ILOGP: 1.33
XLOGP3: -1.76
WLOGP: -2.24

MLOGP:-3.47
Silicos ITLogP: -0.35
Consensus LogP:-1.30

Water solubility

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

Ali
LogS: 0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.660000
Class: Highly soluble

SilicosIT
LogS: 0.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.350000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.93

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.99

37804878

CC(c1ccc(cc1)CN(C(=O)[C@@H]([NH3+])C)C)C

Physiochemical Properties

Formula: C14H23N2O
Mol.Weight: 235.35
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 72.28
TPSA: 47.95

Lipophilicity

ILOGP: 2.72
XLOGP3: 1.84
WLOGP: 1.25

MLOGP:-1.58
Silicos ITLogP: 2.10
Consensus LogP:1.27

Water solubility

ESOL
LogS: -2.39
Solubility(mg/ml): 0.960000
Solubility(mol/l): 0.004080
Class: Soluble

Ali
LogS: -2.47
Solubility(mg/ml): 0.802000
Solubility(mol/l): 0.003410
Class: Soluble

SilicosIT
LogS: -3.38
Solubility(mg/ml): 0.097900
Solubility(mol/l): 0.000416
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.43

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.92

82302191

CCOC(=O)c1c[nH]c2c(c1=O)[C@H]([NH3+])CCC2

Physiochemical Properties

Formula: C12H17N2O3
Mol.Weight: 237.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 64.55
TPSA: 86.80

Lipophilicity

ILOGP: 2.06
XLOGP3: 0.23
WLOGP: -0.15

MLOGP:-3.60
Silicos ITLogP: 1.99
Consensus LogP:0.11

Water solubility

ESOL
LogS: -1.52
Solubility(mg/ml): 7.180000
Solubility(mol/l): 0.030300
Class: Very soluble

Ali
LogS: -1.61
Solubility(mg/ml): 5.790000
Solubility(mol/l): 0.024400
Class: Very soluble

SilicosIT
LogS: -2.94
Solubility(mg/ml): 0.272000
Solubility(mol/l): 0.001150
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.58

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.05

82929467

[O-]C(=O)C[C@H](c1cccn2c1ncc2)[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: 1.03
XLOGP3: -2.13
WLOGP: -1.57

MLOGP:-3.85
Silicos ITLogP: -0.08
Consensus LogP:-1.32

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: 2.23

37481837

Cc1csc(n1)NC(=O)[C@@H]([NH3+])CC(=O)N

Physiochemical Properties

Formula: C8H13N4O2S
Mol.Weight: 229.28
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 57.88
TPSA: 140.96

Lipophilicity

ILOGP: 0.36
XLOGP3: -1.16
WLOGP: -1.31

MLOGP:-5.15
Silicos ITLogP: 0.45
Consensus LogP:-1.36

Water solubility

ESOL
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.357000
Class: Very soluble

Ali
LogS: -1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.049200
Class: Very soluble

SilicosIT
LogS: -1.37
Solubility(mg/ml): 9.690000
Solubility(mol/l): 0.042300
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: -8.52

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.01

82931740

[O-]C(=O)[C@H](Cc1[n-]c2c(n1)ccnc2)[NH3+]

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: 1
MR: 51.23
TPSA: 106.44

Lipophilicity

ILOGP: 0.09
XLOGP3: -2.88
WLOGP: -2.51

MLOGP:-4.69
Silicos ITLogP: 0.49
Consensus LogP:-1.90

Water solubility

ESOL
LogS: 0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.860000
Class: Highly soluble

Ali
LogS: 1.20
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: Low
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: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.32

37799937

O=C(N(Cc1ccc2c(c1)cccc2)C)[C@@H]([NH3+])C

Physiochemical Properties

Formula: C15H19N2O
Mol.Weight: 243.32
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 75.20
TPSA: 47.95

Lipophilicity

ILOGP: 2.30
XLOGP3: 1.96
WLOGP: 1.28

MLOGP:-1.53
Silicos ITLogP: 2.15
Consensus LogP:1.23

Water solubility

ESOL
LogS: -2.73
Solubility(mg/ml): 0.453000
Solubility(mol/l): 0.001860
Class: Soluble

Ali
LogS: -2.59
Solubility(mg/ml): 0.623000
Solubility(mol/l): 0.002560
Class: Soluble

SilicosIT
LogS: -4.23
Solubility(mg/ml): 0.014200
Solubility(mol/l): 0.000059
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.39

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.77

83338228

[O-]C(=O)C[C@H](c1cn2c(n1)N(C)CCCC2)[NH3+]

Physiochemical Properties

Formula: C11H18N4O2
Mol.Weight: 238.29
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 66.51
TPSA: 88.83

Lipophilicity

ILOGP: 1.43
XLOGP3: -2.96
WLOGP: -2.17

MLOGP:-3.75
Silicos ITLogP: -0.46
Consensus LogP:-1.58

Water solubility

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

Ali
LogS: 1.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.72
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.191000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.86

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.42

83363448

C[C@@H](Oc1ccc(cc1)C)CNC(=O)[C@@H]([NH3+])C

Physiochemical Properties

Formula: C13H21N2O2
Mol.Weight: 237.32
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 68.90
TPSA: 65.97

Lipophilicity

ILOGP: 2.47
XLOGP3: 1.50
WLOGP: 0.51

MLOGP:-2.42
Silicos ITLogP: 1.71
Consensus LogP:0.75

Water solubility

ESOL
LogS: -2.12
Solubility(mg/ml): 1.790000
Solubility(mol/l): 0.007560
Class: Soluble

Ali
LogS: -2.49
Solubility(mg/ml): 0.762000
Solubility(mol/l): 0.003210
Class: Soluble

SilicosIT
LogS: -3.45
Solubility(mg/ml): 0.084200
Solubility(mol/l): 0.000355
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.68

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51

83333653

[NH3+]C[C@H](c1ccc2c(n1)cc(cc2)F)C(=O)[O-]

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: 1.62
XLOGP3: -1.40
WLOGP: -0.13

MLOGP:-2.48
Silicos ITLogP: 1.89
Consensus LogP:-0.10

Water solubility

ESOL
LogS: -0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.225000
Class: Very soluble

Ali
LogS: 0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.610000
Class: Highly 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: -8.72

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46

83353241

OC[C@H](C(=O)NCc1ccc(cc1O)C)[NH3+]

Physiochemical Properties

Formula: C11H17N2O3
Mol.Weight: 225.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 4
MR: 60.95
TPSA: 97.20

Lipophilicity

ILOGP: 1.45
XLOGP3: 0.04
WLOGP: -1.23

MLOGP:-3.81
Silicos ITLogP: 0.50
Consensus LogP:-0.61

Water solubility

ESOL
LogS: -1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.061800
Class: Very soluble

Ali
LogS: -1.63
Solubility(mg/ml): 5.230000
Solubility(mol/l): 0.023200
Class: Very soluble

SilicosIT
LogS: -2.14
Solubility(mg/ml): 1.620000
Solubility(mol/l): 0.007210
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.65

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: 2.01

83339281

[NH3+][C@@H](c1csc(n1)C1CCCC1)CC(=O)[O-]

Physiochemical Properties

Formula: C11H16N2O2S
Mol.Weight: 240.32
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 62.57
TPSA: 108.90

Lipophilicity

ILOGP: 1.97
XLOGP3: -1.24
WLOGP: -0.10

MLOGP:-3.19
Silicos ITLogP: 2.54
Consensus LogP:0.00

Water solubility

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

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

SilicosIT
LogS: -1.93
Solubility(mg/ml): 2.840000
Solubility(mol/l): 0.011800
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.65

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.24

60280945

OCc1[nH+]ccn1CC(=O)Nc1ccc(cc1)C

Physiochemical Properties

Formula: C13H16N3O2
Mol.Weight: 246.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 69.31
TPSA: 68.40

Lipophilicity

ILOGP: 1.31
XLOGP3: 0.53
WLOGP: 0.40

MLOGP:0.24
Silicos ITLogP: 1.26
Consensus LogP:0.75

Water solubility

ESOL
LogS: -1.82
Solubility(mg/ml): 3.700000
Solubility(mol/l): 0.015000
Class: Very soluble

Ali
LogS: -1.54
Solubility(mg/ml): 7.140000
Solubility(mol/l): 0.029000
Class: Very soluble

SilicosIT
LogS: -3.56
Solubility(mg/ml): 0.068600
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: -7.43

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.12

37800099

CN(C(=O)C[C@H]([NH3+])C)Cc1ccc(s1)Cl

Physiochemical Properties

Formula: C10H16ClN2OS
Mol.Weight: 247.76
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 65.39
TPSA: 76.19

Lipophilicity

ILOGP: 2.67
XLOGP3: 1.32
WLOGP: 1.23

MLOGP:-2.47
Silicos ITLogP: 2.64
Consensus LogP:1.08

Water solubility

ESOL
LogS: -2.12
Solubility(mg/ml): 1.860000
Solubility(mol/l): 0.007510
Class: Soluble

Ali
LogS: -2.52
Solubility(mg/ml): 0.747000
Solubility(mol/l): 0.003010
Class: Soluble

SilicosIT
LogS: -2.85
Solubility(mg/ml): 0.352000
Solubility(mol/l): 0.001420
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.87

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: 2.86

39135590

[NH3+][C@H](C(=O)N(C)C)CC(=O)[O-]

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: 3
H-bond donors: 1
MR: 37.85
TPSA: 88.08

Lipophilicity

ILOGP: 0.59
XLOGP3: -3.93
WLOGP: -3.17

MLOGP:-4.67
Silicos ITLogP: -1.45
Consensus LogP:-2.53

Water solubility

ESOL
LogS: 1.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.68
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.010000
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: -10.07

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: 1.88

83372728

[NH3+]C[C@@H](C(=O)NCc1ccc2c(c1)cccc2)O

Physiochemical Properties

Formula: C14H17N2O2
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 71.46
TPSA: 76.97

Lipophilicity

ILOGP: 1.47
XLOGP3: 0.73
WLOGP: -0.09

MLOGP:-2.64
Silicos ITLogP: 1.60
Consensus LogP:0.21

Water solubility

ESOL
LogS: -1.90
Solubility(mg/ml): 3.070000
Solubility(mol/l): 0.012500
Class: Very soluble

Ali
LogS: -1.93
Solubility(mg/ml): 2.910000
Solubility(mol/l): 0.011900
Class: Very soluble

SilicosIT
LogS: -4.00
Solubility(mg/ml): 0.024300
Solubility(mol/l): 0.000099
Class: Moderately soluble

Phyarmacokinetics

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

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.87

37481764

[NH3+]CC(=O)NCC(=O)Nc1ccccc1Cl

Physiochemical Properties

Formula: C10H13ClN3O2
Mol.Weight: 242.68
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 62.35
TPSA: 85.84

Lipophilicity

ILOGP: 1.40
XLOGP3: -0.28
WLOGP: -0.55

MLOGP:-3.22
Silicos ITLogP: 0.69
Consensus LogP:-0.39

Water solubility

ESOL
LogS: -1.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.089200
Class: Very soluble

Ali
LogS: -1.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.086400
Class: Very soluble

SilicosIT
LogS: -3.47
Solubility(mg/ml): 0.081900
Solubility(mol/l): 0.000337
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.98

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.78

37798967

CSc1ccc(cc1)CN(C(=O)[C@@H]([NH3+])C)C

Physiochemical Properties

Formula: C12H19N2OS
Mol.Weight: 239.36
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 69.42
TPSA: 73.25

Lipophilicity

ILOGP: 2.45
XLOGP3: 1.22
WLOGP: 0.85

MLOGP:-1.84
Silicos ITLogP: 1.60
Consensus LogP:0.86

Water solubility

ESOL
LogS: -2.04
Solubility(mg/ml): 2.180000
Solubility(mol/l): 0.009120
Class: Soluble

Ali
LogS: -2.36
Solubility(mg/ml): 1.060000
Solubility(mol/l): 0.004410
Class: Soluble

SilicosIT
LogS: -3.06
Solubility(mg/ml): 0.210000
Solubility(mol/l): 0.000879
Class: Soluble

Phyarmacokinetics

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

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00

37799932

[NH3+]CC(=O)N(Cc1ccc2c(c1)cccc2)C

Physiochemical Properties

Formula: C14H17N2O
Mol.Weight: 229.30
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 70.40
TPSA: 47.95

Lipophilicity

ILOGP: 1.92
XLOGP3: 1.56
WLOGP: 0.89

MLOGP:-1.79
Silicos ITLogP: 1.94
Consensus LogP:0.90

Water solubility

ESOL
LogS: -2.42
Solubility(mg/ml): 0.880000
Solubility(mol/l): 0.003840
Class: Soluble

Ali
LogS: -2.18
Solubility(mg/ml): 1.530000
Solubility(mol/l): 0.006650
Class: Soluble

SilicosIT
LogS: -4.20
Solubility(mg/ml): 0.014400
Solubility(mol/l): 0.000063
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: -6.59

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.21

37802506

O=C(N(CCOc1ccccc1C)C)[C@@H]([NH3+])C

Physiochemical Properties

Formula: C13H21N2O2
Mol.Weight: 237.32
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 1
MR: 69.00
TPSA: 57.18

Lipophilicity

ILOGP: 2.61
XLOGP3: 1.25
WLOGP: 0.46

MLOGP:-2.42
Silicos ITLogP: 1.44
Consensus LogP:0.67

Water solubility

ESOL
LogS: -1.96
Solubility(mg/ml): 2.580000
Solubility(mol/l): 0.010900
Class: Very soluble

Ali
LogS: -2.05
Solubility(mg/ml): 2.120000
Solubility(mol/l): 0.008930
Class: Soluble

SilicosIT
LogS: -3.09
Solubility(mg/ml): 0.192000
Solubility(mol/l): 0.000811
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.86

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.28

83271894

O[C@H](c1c([O-])onc1C)[C@H]([NH3+])C

Physiochemical Properties

Formula: C7H12N2O3
Mol.Weight: 172.18
Heavy atoms: 12
Aromatic heavy atoms:5
Fraction Csp3: 0.57
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 41.31
TPSA: 96.96

Lipophilicity

ILOGP: 1.41
XLOGP3: -0.06
WLOGP: -0.53

MLOGP:-4.49
Silicos ITLogP: 0.06
Consensus LogP:-0.72

Water solubility

ESOL
LogS: -1.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.089900
Class: Very soluble

Ali
LogS: -1.53
Solubility(mg/ml): 5.140000
Solubility(mol/l): 0.029800
Class: Very soluble

SilicosIT
LogS: -0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.253000
Class: Soluble

Phyarmacokinetics

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

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: 3.73

42494789

[NH3+]CC(=O)NCC(=O)N([C@@H]1CCC[C@@H](C1)C)C

Physiochemical Properties

Formula: C12H24N3O2
Mol.Weight: 242.34
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 67.75
TPSA: 77.05

Lipophilicity

ILOGP: 1.99
XLOGP3: 0.41
WLOGP: -0.62

MLOGP:-3.59
Silicos ITLogP: 0.15
Consensus LogP:-0.33

Water solubility

ESOL
LogS: -1.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.062400
Class: Very soluble

Ali
LogS: -1.59
Solubility(mg/ml): 6.160000
Solubility(mol/l): 0.025400
Class: Very soluble

SilicosIT
LogS: -1.60
Solubility(mg/ml): 6.030000
Solubility(mol/l): 0.024900
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.49

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.76

82548344

CCc1ccc(cc1)NC(=O)[C@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 63.94
TPSA: 96.87

Lipophilicity

ILOGP: 1.33
XLOGP3: -1.76
WLOGP: -1.25

MLOGP:-2.80
Silicos ITLogP: 0.91
Consensus LogP:-0.71

Water solubility

ESOL
LogS: -0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.868000
Class: Very soluble

Ali
LogS: 0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.740000
Class: Highly soluble

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.99

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.08

195900

[NH3+][C@H](C(=O)[O-])CC(=O)Nc1ccc(cc1)C

Physiochemical Properties

Formula: C11H14N2O3
Mol.Weight: 222.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 59.13
TPSA: 96.87

Lipophilicity

ILOGP: 0.94
XLOGP3: -1.54
WLOGP: -1.51

MLOGP:-3.08
Silicos ITLogP: 0.52
Consensus LogP:-0.93

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 1.98

13524534

CC[C@H]([C@@H](C(=O)[O-])[NH3+])C(=O)[O-]

Physiochemical Properties

Formula: C6H10NO4
Mol.Weight: 160.15
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 34.58
TPSA: 107.90

Lipophilicity

ILOGP: 0.49
XLOGP3: -2.94
WLOGP: -3.88

MLOGP:-4.27
Silicos ITLogP: -1.00
Consensus LogP:-2.32

Water solubility

ESOL
LogS: 1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.130000
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: 2
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19

83368964

[O-]C(=O)C[C@@H](c1nnc(o1)C1(CC1)C(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C9H10N3O5
Mol.Weight: 240.19
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 5
H-bond acceptors: 7
H-bond donors: 1
MR: 49.66
TPSA: 146.82

Lipophilicity

ILOGP: 0.65
XLOGP3: -4.26
WLOGP: -4.11

MLOGP:-4.66
Silicos ITLogP: -0.27
Consensus LogP:-2.53

Water solubility

ESOL
LogS: 1.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.79
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): 0.292000
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: -10.79

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.32

61989918

C[NH+]1CC[C@H](C1)N[C@H](c1nc2c([nH]1)cccc2)C

Physiochemical Properties

Formula: C14H21N4
Mol.Weight: 245.34
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 78.36
TPSA: 45.15

Lipophilicity

ILOGP: 2.40
XLOGP3: 1.53
WLOGP: -0.20

MLOGP:-2.37
Silicos ITLogP: 2.12
Consensus LogP:0.70

Water solubility

ESOL
LogS: -2.50
Solubility(mg/ml): 0.781000
Solubility(mol/l): 0.003180
Class: Soluble

Ali
LogS: -2.09
Solubility(mg/ml): 2.010000
Solubility(mol/l): 0.008180
Class: Soluble

SilicosIT
LogS: -4.01
Solubility(mg/ml): 0.024100
Solubility(mol/l): 0.000098
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: -6.71

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.93

50460031

COc1cc(C)ccc1NC(=O)[C@H]1C[C@H]1[NH3+]

Physiochemical Properties

Formula: C12H17N2O2
Mol.Weight: 221.28
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 63.68
TPSA: 65.97

Lipophilicity

ILOGP: 2.38
XLOGP3: 1.21
WLOGP: 0.38

MLOGP:-2.82
Silicos ITLogP: 1.31
Consensus LogP:0.49

Water solubility

ESOL
LogS: -1.99
Solubility(mg/ml): 2.280000
Solubility(mol/l): 0.010300
Class: Very soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.420000
Solubility(mol/l): 0.006420
Class: Soluble

SilicosIT
LogS: -2.93
Solubility(mg/ml): 0.260000
Solubility(mol/l): 0.001170
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.79

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.48

83333655

[NH3+]C[C@H](c1ccc2c(n1)ccc(c2)F)C(=O)[O-]

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: 1.62
XLOGP3: -1.40
WLOGP: -0.13

MLOGP:-2.48
Silicos ITLogP: 1.89
Consensus LogP:-0.10

Water solubility

ESOL
LogS: -0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.225000
Class: Very soluble

Ali
LogS: 0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.610000
Class: Highly 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: -8.72

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.32

82548334

[O-]C(=O)C[C@H]([NH3+])C(=O)Nc1cc(C)ccc1C

Physiochemical Properties

Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 64.10
TPSA: 96.87

Lipophilicity

ILOGP: 1.30
XLOGP3: -2.19
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.77

Water solubility

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

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

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.531000
Solubility(mol/l): 0.002250
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.30

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24

76687742

Cc1ccc(cc1)Cc1nc2c([nH]1)[C@H](O)C[NH2+]C2

Physiochemical Properties

Formula: C14H18N3O
Mol.Weight: 244.31
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 74.47
TPSA: 65.52

Lipophilicity

ILOGP: 0.24
XLOGP3: 0.75
WLOGP: -0.44

MLOGP:-2.95
Silicos ITLogP: 2.88
Consensus LogP:0.10

Water solubility

ESOL
LogS: -2.15
Solubility(mg/ml): 1.740000
Solubility(mol/l): 0.007120
Class: Soluble

Ali
LogS: -1.71
Solubility(mg/ml): 4.810000
Solubility(mol/l): 0.019700
Class: Very 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: -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: 3.09

82548333

[O-]C(=O)C[C@@H]([NH3+])C(=O)Nc1cc(C)ccc1C

Physiochemical Properties

Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 64.10
TPSA: 96.87

Lipophilicity

ILOGP: 1.20
XLOGP3: -2.19
WLOGP: -1.20

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

Water solubility

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

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

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.531000
Solubility(mol/l): 0.002250
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.30

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24

83365485

[NH3+][C@@H](C(=O)NCc1ccc(cc1)O)CC(=O)[O-]

Physiochemical Properties

Formula: C11H14N2O4
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 59.46
TPSA: 117.10

Lipophilicity

ILOGP: 0.54
XLOGP3: -2.98
WLOGP: -2.39

MLOGP:-3.89
Silicos ITLogP: -0.06
Consensus LogP:-1.76

Water solubility

ESOL
LogS: 0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.960000
Class: Highly soluble

Ali
LogS: 1.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.70
Solubility(mg/ml): 4.720000
Solubility(mol/l): 0.019800
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.87

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91

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

40810008

O=C([C@@H]([NH3+])C)NCc1nc2c(s1)cccc2

Physiochemical Properties

Formula: C11H14N3OS
Mol.Weight: 236.31
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 65.97
TPSA: 97.87

Lipophilicity

ILOGP: 1.87
XLOGP3: 1.02
WLOGP: 0.39

MLOGP:-3.27
Silicos ITLogP: 2.30
Consensus LogP:0.46

Water solubility

ESOL
LogS: -2.10
Solubility(mg/ml): 1.880000
Solubility(mol/l): 0.007940
Class: Soluble

Ali
LogS: -2.66
Solubility(mg/ml): 0.511000
Solubility(mol/l): 0.002160
Class: Soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.082100
Solubility(mol/l): 0.000348
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.02

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.82

77423952

[NH3+]C[C@@H](Cc1scc(n1)c1ccccc1C)O

Physiochemical Properties

Formula: C13H17N2OS
Mol.Weight: 249.35
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 72.22
TPSA: 89.00

Lipophilicity

ILOGP: 2.45
XLOGP3: 1.72
WLOGP: 1.26

MLOGP:-2.77
Silicos ITLogP: 3.64
Consensus LogP:1.26

Water solubility

ESOL
LogS: -2.68
Solubility(mg/ml): 0.516000
Solubility(mol/l): 0.002070
Class: Soluble

Ali
LogS: -3.21
Solubility(mg/ml): 0.156000
Solubility(mol/l): 0.000624
Class: Soluble

SilicosIT
LogS: -4.13
Solubility(mg/ml): 0.018600
Solubility(mol/l): 0.000075
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: -6.60

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.33

82548337

[NH3+][C@@H](C(=O)Nc1cc(C)cc(c1)C)CC(=O)[O-]

Physiochemical Properties

Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 64.10
TPSA: 96.87

Lipophilicity

ILOGP: 1.52
XLOGP3: -1.83
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.65

Water solubility

ESOL
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.826000
Class: Very soluble

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

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.531000
Solubility(mol/l): 0.002250
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.04

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15

96896277

COc1cccc2c1[nH]c(c2C)C[C@@H](C(=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: 2
MR: 68.13
TPSA: 92.79

Lipophilicity

ILOGP: 1.40
XLOGP3: -0.91
WLOGP: -0.61

MLOGP:-3.14
Silicos ITLogP: 2.07
Consensus LogP:-0.24

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.46

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.59

37813700

O=C(CN(C(=O)[C@@H]([NH3+])C)C)Nc1noc(c1)C

Physiochemical Properties

Formula: C10H17N4O3
Mol.Weight: 241.27
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 62.07
TPSA: 103.08

Lipophilicity

ILOGP: 1.17
XLOGP3: -0.70
WLOGP: -1.18

MLOGP:-4.52
Silicos ITLogP: -0.46
Consensus LogP:-1.14

Water solubility

ESOL
LogS: -0.72
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.192000
Class: Very soluble

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

SilicosIT
LogS: -1.79
Solubility(mg/ml): 3.940000
Solubility(mol/l): 0.016300
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.27

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.17

35018173

[NH3+]CC(=O)N[C@H](c1cc2c(o1)cccc2)C

Physiochemical Properties

Formula: C12H15N2O2
Mol.Weight: 219.26
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 62.57
TPSA: 69.88

Lipophilicity

ILOGP: 2.23
XLOGP3: 0.97
WLOGP: 0.53

MLOGP:-3.26
Silicos ITLogP: 1.59
Consensus LogP:0.41

Water solubility

ESOL
LogS: -1.96
Solubility(mg/ml): 2.390000
Solubility(mol/l): 0.010900
Class: Very soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.070000
Solubility(mol/l): 0.009440
Class: Soluble

SilicosIT
LogS: -3.78
Solubility(mg/ml): 0.036700
Solubility(mol/l): 0.000167
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.95

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.77

3881019

[NH3+][C@H](C(=O)Nc1ccc(cc1)Cl)CC(=O)[O-]

Physiochemical Properties

Formula: C10H11ClN2O3
Mol.Weight: 242.66
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 59.17
TPSA: 96.87

Lipophilicity

ILOGP: 0.95
XLOGP3: -1.93
WLOGP: -1.16

MLOGP:-2.81
Silicos ITLogP: 0.69
Consensus LogP:-0.85

Water solubility

ESOL
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.839000
Class: Very soluble

Ali
LogS: 0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.610000
Class: Highly soluble

SilicosIT
LogS: -2.49
Solubility(mg/ml): 0.789000
Solubility(mol/l): 0.003250
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.15

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: 2.05

82548343

CCc1ccc(cc1)NC(=O)[C@@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 63.94
TPSA: 96.87

Lipophilicity

ILOGP: 1.35
XLOGP3: -1.76
WLOGP: -1.25

MLOGP:-2.80
Silicos ITLogP: 0.91
Consensus LogP:-0.71

Water solubility

ESOL
LogS: -0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.868000
Class: Very soluble

Ali
LogS: 0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.740000
Class: Highly soluble

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.99

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.08

10153566

O=C(C[C@@H]1[NH2+]CCNC1=O)NCc1ccccc1

Physiochemical Properties

Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 75.73
TPSA: 74.81

Lipophilicity

ILOGP: 1.89
XLOGP3: -0.31
WLOGP: -2.16

MLOGP:-3.59
Silicos ITLogP: 1.23
Consensus LogP:-0.59

Water solubility

ESOL
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.079300
Class: Very soluble

Ali
LogS: -0.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.158000
Class: Very soluble

SilicosIT
LogS: -4.08
Solubility(mg/ml): 0.020500
Solubility(mol/l): 0.000082
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.03

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

5131896

OC[C@H](C(=O)N[C@H](C(=O)[O-])CO)[NH3+]

Physiochemical Properties

Formula: C6H12N2O5
Mol.Weight: 192.17
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 4
MR: 40.08
TPSA: 137.33

Lipophilicity

ILOGP: 0.59
XLOGP3: -4.86
WLOGP: -5.18

MLOGP:-6.29
Silicos ITLogP: -2.18
Consensus LogP:-3.58

Water solubility

ESOL
LogS: 2.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 1.34
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: -10.92

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39

23291844

O=C(Nc1ccc(c(c1)C)C)CN1CC[NH2+]CC1

Physiochemical Properties

Formula: C14H22N3O
Mol.Weight: 248.34
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 82.29
TPSA: 48.95

Lipophilicity

ILOGP: 2.17
XLOGP3: 1.51
WLOGP: -0.83

MLOGP:-2.55
Silicos ITLogP: 2.01
Consensus LogP:0.46

Water solubility

ESOL
LogS: -2.31
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.004860
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.770000
Solubility(mol/l): 0.007140
Class: Soluble

SilicosIT
LogS: -4.08
Solubility(mg/ml): 0.020700
Solubility(mol/l): 0.000083
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.74

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.92

537282

O=C(Nc1ccc(cc1)C)C[C@@H]1[NH2+]CCNC1=O

Physiochemical Properties

Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 77.43
TPSA: 74.81

Lipophilicity

ILOGP: 1.74
XLOGP3: 0.12
WLOGP: -1.57

MLOGP:-3.32
Silicos ITLogP: 1.36
Consensus LogP:-0.33

Water solubility

ESOL
LogS: -1.44
Solubility(mg/ml): 9.060000
Solubility(mol/l): 0.036500
Class: Very soluble

Ali
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.056700
Class: Very soluble

SilicosIT
LogS: -4.07
Solubility(mg/ml): 0.021300
Solubility(mol/l): 0.000086
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.73

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33

37607899

O=C(C[C@@H]([NH3+])C)N[C@H](c1nnc2n1cccc2)C

Physiochemical Properties

Formula: C12H18N5O
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.42
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 68.95
TPSA: 86.93

Lipophilicity

ILOGP: 1.73
XLOGP3: 0.15
WLOGP: -0.40

MLOGP:-3.27
Silicos ITLogP: 0.13
Consensus LogP:-0.33

Water solubility

ESOL
LogS: -1.51
Solubility(mg/ml): 7.600000
Solubility(mol/l): 0.030600
Class: Very soluble

Ali
LogS: -1.53
Solubility(mg/ml): 7.290000
Solubility(mol/l): 0.029400
Class: Very soluble

SilicosIT
LogS: -2.64
Solubility(mg/ml): 0.573000
Solubility(mol/l): 0.002310
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.71

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.26

83364580

NC(=O)C[C@H](C(=O)NCc1ccccc1O)[NH3+]

Physiochemical Properties

Formula: C11H16N3O3
Mol.Weight: 238.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 4
MR: 62.53
TPSA: 120.06

Lipophilicity

ILOGP: 1.17
XLOGP3: -0.80
WLOGP: -1.66

MLOGP:-4.30
Silicos ITLogP: -0.29
Consensus LogP:-1.18

Water solubility

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

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

SilicosIT
LogS: -1.92
Solubility(mg/ml): 2.870000
Solubility(mol/l): 0.012100
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.32

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: 2.03

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

83297586

[NH3+][C@@H](c1csc(n1)C1CC1)CC(=O)[O-]

Physiochemical Properties

Formula: C9H12N2O2S
Mol.Weight: 212.27
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 52.95
TPSA: 108.90

Lipophilicity

ILOGP: 1.52
XLOGP3: -2.32
WLOGP: -0.94

MLOGP:-3.78
Silicos ITLogP: 2.05
Consensus LogP:-0.70

Water solubility

ESOL
LogS: 0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.020000
Class: Highly soluble

Ali
LogS: 0.57
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.710000
Class: Highly soluble

SilicosIT
LogS: -1.37
Solubility(mg/ml): 9.080000
Solubility(mol/l): 0.042800
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.24

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.02

37386111

[NH3+]CC(=O)NCC(=O)Nc1ccc(cc1)F

Physiochemical Properties

Formula: C10H13FN3O2
Mol.Weight: 226.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 57.29
TPSA: 85.84

Lipophilicity

ILOGP: 0.89
XLOGP3: -0.84
WLOGP: -0.65

MLOGP:-3.36
Silicos ITLogP: 0.47
Consensus LogP:-0.70

Water solubility

ESOL
LogS: -0.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.254000
Class: Very soluble

Ali
LogS: -0.48
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.329000
Class: Very soluble

SilicosIT
LogS: -3.14
Solubility(mg/ml): 0.165000
Solubility(mol/l): 0.000731
Class: Soluble

Phyarmacokinetics

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

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.62

37622777

COc1ccccc1NC(=O)CNC(=O)C[NH3+]

Physiochemical Properties

Formula: C11H16N3O3
Mol.Weight: 238.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 7
H-bond acceptors: 3
H-bond donors: 3
MR: 63.83
TPSA: 95.07

Lipophilicity

ILOGP: 1.75
XLOGP3: -0.89
WLOGP: -1.20

MLOGP:-4.03
Silicos ITLogP: 0.09
Consensus LogP:-0.86

Water solubility

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

Ali
LogS: -0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.238000
Class: Very soluble

SilicosIT
LogS: -2.98
Solubility(mg/ml): 0.247000
Solubility(mol/l): 0.001040
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.39

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: 1.84

82302222

C[C@H](c1ccccc1)NC(=O)[C@@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 62.24
TPSA: 96.87

Lipophilicity

ILOGP: 1.01
XLOGP3: -2.22
WLOGP: -1.71

MLOGP:-3.07
Silicos ITLogP: 0.61
Consensus LogP:-1.08

Water solubility

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

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

SilicosIT
LogS: -2.31
Solubility(mg/ml): 1.160000
Solubility(mol/l): 0.004910
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.32

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22

76159799

[NH3+]C[C@H](C(=O)[O-])Cc1ncc(o1)c1ccccc1

Physiochemical Properties

Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 65.12
TPSA: 93.80

Lipophilicity

ILOGP: 1.63
XLOGP3: -1.39
WLOGP: -0.51

MLOGP:-3.31
Silicos ITLogP: 1.80
Consensus LogP:-0.36

Water solubility

ESOL
LogS: -0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.244000
Class: Very soluble

Ali
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.834000
Class: Very soluble

SilicosIT
LogS: -3.63
Solubility(mg/ml): 0.057100
Solubility(mol/l): 0.000232
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.79

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.21

41301334

[NH3+]CC(=O)NCCOc1ccc2c(c1)CCCC2

Physiochemical Properties

Formula: C14H21N2O2
Mol.Weight: 249.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 71.75
TPSA: 65.97

Lipophilicity

ILOGP: 2.25
XLOGP3: 1.68
WLOGP: 0.30

MLOGP:-2.55
Silicos ITLogP: 2.27
Consensus LogP:0.79

Water solubility

ESOL
LogS: -2.29
Solubility(mg/ml): 1.260000
Solubility(mol/l): 0.005070
Class: Soluble

Ali
LogS: -2.68
Solubility(mg/ml): 0.521000
Solubility(mol/l): 0.002090
Class: Soluble

SilicosIT
LogS: -4.11
Solubility(mg/ml): 0.019400
Solubility(mol/l): 0.000078
Class: Moderately soluble

Phyarmacokinetics

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

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: 2.19

37628859

OCc1cccc(c1)NC(=O)CNC(=O)C[NH3+]

Physiochemical Properties

Formula: C11H16N3O3
Mol.Weight: 238.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 7
H-bond acceptors: 3
H-bond donors: 4
MR: 63.46
TPSA: 106.07

Lipophilicity

ILOGP: 0.97
XLOGP3: -1.35
WLOGP: -1.87

MLOGP:-4.30
Silicos ITLogP: -0.06
Consensus LogP:-1.32

Water solubility

ESOL
LogS: -0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.542000
Class: Very soluble

Ali
LogS: -0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.419000
Class: Very soluble

SilicosIT
LogS: -2.69
Solubility(mg/ml): 0.491000
Solubility(mol/l): 0.002060
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.71

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.75

83363204

NC(=O)C[C@H](C(=O)NCc1ccc(cc1)N)[NH3+]

Physiochemical Properties

Formula: C11H17N4O2
Mol.Weight: 237.28
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 4
MR: 64.91
TPSA: 125.85

Lipophilicity

ILOGP: 0.42
XLOGP3: -1.67
WLOGP: -1.77

MLOGP:-4.30
Silicos ITLogP: -0.53
Consensus LogP:-1.57

Water solubility

ESOL
LogS: -0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.751000
Class: Very soluble

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

SilicosIT
LogS: -2.13
Solubility(mg/ml): 1.740000
Solubility(mol/l): 0.007330
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: -8.93

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.93

83357763

[O-]C(=O)C[C@@H](c1nnc(o1)[C@H](C(=O)[O-])O)[NH3+]

Physiochemical Properties

Formula: C7H8N3O6
Mol.Weight: 230.15
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 8
H-bond donors: 2
MR: 43.44
TPSA: 167.05

Lipophilicity

ILOGP: -0.43
XLOGP3: -5.16
WLOGP: -5.37

MLOGP:-6.09
Silicos ITLogP: -1.57
Consensus LogP:-3.73

Water solubility

ESOL
LogS: 2.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.460000
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: -11.37

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 2
Bioavalability Score: 0.11

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.60

34277894

NC(=O)C[C@@H](C(=O)N1CCC[C@@H]1C(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C9H15N3O4
Mol.Weight: 229.23
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 56.98
TPSA: 131.17

Lipophilicity

ILOGP: -0.08
XLOGP3: -4.23
WLOGP: -4.17

MLOGP:-5.36
Silicos ITLogP: -1.61
Consensus LogP:-3.09

Water solubility

ESOL
LogS: 1.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.89
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.760000
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: -10.70

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: 2.59

83376385

N#Cc1cccc(c1)CNC(=O)[C@@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 62.15
TPSA: 120.66

Lipophilicity

ILOGP: 0.86
XLOGP3: -2.90
WLOGP: -2.23

MLOGP:-3.96
Silicos ITLogP: 0.46
Consensus LogP:-1.55

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.87

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17

96963560

[NH3+]C[C@@H](N1CCCN(C1=O)Cc1ccccc1)C

Physiochemical Properties

Formula: C14H22N3O
Mol.Weight: 248.34
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 81.12
TPSA: 51.19

Lipophilicity

ILOGP: 2.49
XLOGP3: 0.85
WLOGP: 0.03

MLOGP:-2.01
Silicos ITLogP: 1.21
Consensus LogP:0.52

Water solubility

ESOL
LogS: -1.90
Solubility(mg/ml): 3.140000
Solubility(mol/l): 0.012700
Class: Very soluble

Ali
LogS: -1.51
Solubility(mg/ml): 7.710000
Solubility(mol/l): 0.031000
Class: Very soluble

SilicosIT
LogS: -2.96
Solubility(mg/ml): 0.272000
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: -7.21

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.50

83365774

OC[C@H](C(=O)NCc1ccc(c(c1)C)OC)[NH3+]

Physiochemical Properties

Formula: C12H19N2O3
Mol.Weight: 239.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 65.42
TPSA: 86.20

Lipophilicity

ILOGP: 2.11
XLOGP3: -0.19
WLOGP: -0.93

MLOGP:-3.52
Silicos ITLogP: 1.03
Consensus LogP:-0.30

Water solubility

ESOL
LogS: -1.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.085300
Class: Very soluble

Ali
LogS: -1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.068500
Class: Very soluble

SilicosIT
LogS: -2.84
Solubility(mg/ml): 0.343000
Solubility(mol/l): 0.001430
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.89

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09

82540401

[NH3+][C@H](C(=O)Nc1ccc(cc1)F)CC(=O)[O-]

Physiochemical Properties

Formula: C10H11FN2O3
Mol.Weight: 226.20
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 54.12
TPSA: 96.87

Lipophilicity

ILOGP: 1.31
XLOGP3: -2.46
WLOGP: -1.26

MLOGP:-2.96
Silicos ITLogP: 0.47
Consensus LogP:-0.98

Water solubility

ESOL
LogS: 0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.290000
Class: Highly soluble

Ali
LogS: 0.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.270000
Class: Highly soluble

SilicosIT
LogS: -2.15
Solubility(mg/ml): 1.590000
Solubility(mol/l): 0.007030
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.43

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03

83376411

[NH3+][C@H](c1nnc(o1)Cc1ccccc1)CC(=O)[O-]

Physiochemical Properties

Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 62.13
TPSA: 106.69

Lipophilicity

ILOGP: 1.64
XLOGP3: -2.15
WLOGP: -1.24

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

Water solubility

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

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

SilicosIT
LogS: -3.26
Solubility(mg/ml): 0.135000
Solubility(mol/l): 0.000547
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.33

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.08

83359687

[NH3+]C[C@@H](C(=O)NCc1ccc2c(c1)[nH]cc2)O

Physiochemical Properties

Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 4
MR: 65.81
TPSA: 92.76

Lipophilicity

ILOGP: 1.53
XLOGP3: -0.40
WLOGP: -0.77

MLOGP:-4.08
Silicos ITLogP: 1.11
Consensus LogP:-0.52

Water solubility

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

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

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000610
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.01

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.05

402755

[O-]C(=O)[C@@H](Cc1ncn(c1)Cc1ccccc1)[NH3+]

Physiochemical Properties

Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 66.35
TPSA: 85.59

Lipophilicity

ILOGP: 1.35
XLOGP3: -1.69
WLOGP: -1.17

MLOGP:-3.31
Silicos ITLogP: 0.89
Consensus LogP:-0.79

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.00

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.67

49547785

C[C@@H](CC(=O)Nc1sc2c(n1)CCC2)[NH3+]

Physiochemical Properties

Formula: C10H16N3OS
Mol.Weight: 226.32
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 62.63
TPSA: 97.87

Lipophilicity

ILOGP: 1.44
XLOGP3: 1.16
WLOGP: 0.40

MLOGP:-3.21
Silicos ITLogP: 2.39
Consensus LogP:0.44

Water solubility

ESOL
LogS: -1.96
Solubility(mg/ml): 2.500000
Solubility(mol/l): 0.011000
Class: Very soluble

Ali
LogS: -2.81
Solubility(mg/ml): 0.350000
Solubility(mol/l): 0.001550
Class: Soluble

SilicosIT
LogS: -2.61
Solubility(mg/ml): 0.550000
Solubility(mol/l): 0.002430
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: -6.86

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.48

76137551

[NH3+]C[C@@H](C(=O)[O-])Cc1ncc2n1ccnc2

Physiochemical Properties

Formula: C10H12N4O2
Mol.Weight: 220.23
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 56.17
TPSA: 97.96

Lipophilicity

ILOGP: 0.74
XLOGP3: -2.61
WLOGP: -2.12

MLOGP:-4.66
Silicos ITLogP: -0.25
Consensus LogP:-1.78

Water solubility

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

Ali
LogS: 1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.59
Solubility(mg/ml): 5.610000
Solubility(mol/l): 0.025500
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.50

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: 2.57

82894531

NCC(=O)c1c[nH+]c([nH]1)N1CCCC1

Physiochemical Properties

Formula: C9H15N4O
Mol.Weight: 195.24
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 57.03
TPSA: 76.26

Lipophilicity

ILOGP: 1.13
XLOGP3: 0.11
WLOGP: -0.81

MLOGP:-0.66
Silicos ITLogP: 0.80
Consensus LogP:0.12

Water solubility

ESOL
LogS: -1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.065200
Class: Very soluble

Ali
LogS: -1.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.054100
Class: Very soluble

SilicosIT
LogS: -1.68
Solubility(mg/ml): 4.090000
Solubility(mol/l): 0.020900
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.41

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.31

82931734

[NH3+]C[C@H](c1nc2c([nH]1)cccn2)C(=O)[O-]

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: 0.08
XLOGP3: -2.94
WLOGP: -1.97

MLOGP:-4.29
Silicos ITLogP: 0.49
Consensus LogP:-1.72

Water solubility

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

Ali
LogS: 1.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.01
Solubility(mg/ml): 2.000000
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: -9.65

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: 2.47

57534978

[O-]C(=O)C[C@@H](COc1ccc2c(c1)cccc2)[NH3+]

Physiochemical Properties

Formula: C14H15NO3
Mol.Weight: 245.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 68.66
TPSA: 77.00

Lipophilicity

ILOGP: 1.98
XLOGP3: -0.19
WLOGP: -0.03

MLOGP:-1.96
Silicos ITLogP: 1.92
Consensus LogP:0.34

Water solubility

ESOL
LogS: -1.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.047600
Class: Very soluble

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

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.93

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39

37481749

Cc1cnc(s1)NC(=O)CNC(=O)C[NH3+]

Physiochemical Properties

Formula: C8H13N4O2S
Mol.Weight: 229.28
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 57.97
TPSA: 126.97

Lipophilicity

ILOGP: 0.73
XLOGP3: -0.70
WLOGP: -1.44

MLOGP:-5.15
Silicos ITLogP: 0.68
Consensus LogP:-1.18

Water solubility

ESOL
LogS: -0.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.213000
Class: Very soluble

Ali
LogS: -1.49
Solubility(mg/ml): 7.400000
Solubility(mol/l): 0.032300
Class: Very soluble

SilicosIT
LogS: -2.14
Solubility(mg/ml): 1.660000
Solubility(mol/l): 0.007230
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: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.70

57534976

[O-]C(=O)C[C@H](COc1ccc2c(c1)cccc2)[NH3+]

Physiochemical Properties

Formula: C14H15NO3
Mol.Weight: 245.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 68.66
TPSA: 77.00

Lipophilicity

ILOGP: 2.05
XLOGP3: -0.19
WLOGP: -0.03

MLOGP:-1.96
Silicos ITLogP: 1.92
Consensus LogP:0.36

Water solubility

ESOL
LogS: -1.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.047600
Class: Very soluble

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

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.93

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39

83370470

[O-]C(=O)[C@H]([NH3+])CC(=O)NCc1ccc(s1)C

Physiochemical Properties

Formula: C10H14N2O3S
Mol.Weight: 242.29
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.40
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 60.28
TPSA: 125.11

Lipophilicity

ILOGP: 1.38
XLOGP3: -2.51
WLOGP: -1.73

MLOGP:-3.99
Silicos ITLogP: 1.54
Consensus LogP:-1.06

Water solubility

ESOL
LogS: 0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.530000
Class: Highly soluble

Ali
LogS: 0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.670000
Class: Highly soluble

SilicosIT
LogS: -1.93
Solubility(mg/ml): 2.820000
Solubility(mol/l): 0.011600
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: -9.56

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

37805792

[NH3+]CCC(=O)N([C@@H](c1cc2c(o1)cccc2)C)C

Physiochemical Properties

Formula: C14H19N2O2
Mol.Weight: 247.31
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 72.28
TPSA: 61.09

Lipophilicity

ILOGP: 2.63
XLOGP3: 1.05
WLOGP: 1.26

MLOGP:-2.72
Silicos ITLogP: 1.90
Consensus LogP:0.82

Water solubility

ESOL
LogS: -2.07
Solubility(mg/ml): 2.080000
Solubility(mol/l): 0.008420
Class: Soluble

Ali
LogS: -1.92
Solubility(mg/ml): 2.950000
Solubility(mol/l): 0.011900
Class: Very soluble

SilicosIT
LogS: -3.85
Solubility(mg/ml): 0.034900
Solubility(mol/l): 0.000141
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: -7.06

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.96

48441306

C[NH+](CCSc1[nH]cc(n1)c1ccccc1)C

Physiochemical Properties

Formula: C13H18N3S
Mol.Weight: 248.37
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 74.32
TPSA: 58.42

Lipophilicity

ILOGP: 2.47
XLOGP3: 2.61
WLOGP: 1.31

MLOGP:-2.09
Silicos ITLogP: 2.89
Consensus LogP:1.44

Water solubility

ESOL
LogS: -3.17
Solubility(mg/ml): 0.167000
Solubility(mol/l): 0.000671
Class: Soluble

Ali
LogS: -3.49
Solubility(mg/ml): 0.081000
Solubility(mol/l): 0.000326
Class: Soluble

SilicosIT
LogS: -4.79
Solubility(mg/ml): 0.004040
Solubility(mol/l): 0.000016
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.96

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.48

57537791

[O-]C(=O)C[C@@H](COc1ccc2c(c1)CCCC2)[NH3+]

Physiochemical Properties

Formula: C14H19NO3
Mol.Weight: 249.31
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 68.58
TPSA: 77.00

Lipophilicity

ILOGP: 2.25
XLOGP3: -0.58
WLOGP: -0.31

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

Water solubility

ESOL
LogS: -0.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.116000
Class: Very soluble

Ali
LogS: -0.57
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.271000
Class: Very soluble

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.187000
Solubility(mol/l): 0.000750
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.23

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.75

40176259

Nc1cccc(c1)c1n[nH]c(n1)Cn1cncc1

Physiochemical Properties

Formula: C12H12N6
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:16
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 67.76
TPSA: 85.41

Lipophilicity

ILOGP: 0.79
XLOGP3: 0.69
WLOGP: 1.31

MLOGP:0.11
Silicos ITLogP: 1.12
Consensus LogP:0.80

Water solubility

ESOL
LogS: -2.22
Solubility(mg/ml): 1.430000
Solubility(mol/l): 0.005970
Class: Soluble

Ali
LogS: -2.06
Solubility(mg/ml): 2.090000
Solubility(mol/l): 0.008690
Class: Soluble

SilicosIT
LogS: -3.96
Solubility(mg/ml): 0.026200
Solubility(mol/l): 0.000109
Class: Soluble

Phyarmacokinetics

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

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: 2.48

76688423

Cc1ccccc1Cc1nc2c(o1)C[NH2+]C[C@H]2O

Physiochemical Properties

Formula: C14H17N2O2
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 72.39
TPSA: 62.87

Lipophilicity

ILOGP: 2.16
XLOGP3: 1.02
WLOGP: -0.17

MLOGP:-2.95
Silicos ITLogP: 2.75
Consensus LogP:0.56

Water solubility

ESOL
LogS: -2.32
Solubility(mg/ml): 1.160000
Solubility(mol/l): 0.004750
Class: Soluble

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

SilicosIT
LogS: -4.63
Solubility(mg/ml): 0.005750
Solubility(mol/l): 0.000023
Class: Moderately soluble

Phyarmacokinetics

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

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.50

83363135

[NH3+][C@@H](C(=O)[O-])CC(=O)NCc1ccc(cc1)C

Physiochemical Properties

Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 62.40
TPSA: 96.87

Lipophilicity

ILOGP: 1.36
XLOGP3: -2.26
WLOGP: -1.79

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

Water solubility

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

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

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

Phyarmacokinetics

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

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.98

4702802

O=C(C[C@@H]1[NH2+]CCNC1=O)Nc1ccccc1C

Physiochemical Properties

Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 77.43
TPSA: 74.81

Lipophilicity

ILOGP: 2.15
XLOGP3: 0.12
WLOGP: -1.57

MLOGP:-3.32
Silicos ITLogP: 1.36
Consensus LogP:-0.25

Water solubility

ESOL
LogS: -1.44
Solubility(mg/ml): 9.060000
Solubility(mol/l): 0.036500
Class: Very soluble

Ali
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.056700
Class: Very soluble

SilicosIT
LogS: -4.07
Solubility(mg/ml): 0.021300
Solubility(mol/l): 0.000086
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.73

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39

82549118

COc1ccc(cc1)NC(=O)[C@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C11H14N2O4
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 60.66
TPSA: 106.10

Lipophilicity

ILOGP: 1.06
XLOGP3: -2.59
WLOGP: -1.81

MLOGP:-3.62
Silicos ITLogP: 0.09
Consensus LogP:-1.37

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.59

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09

83376389

N#Cc1ccccc1CNC(=O)[C@@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 62.15
TPSA: 120.66

Lipophilicity

ILOGP: 0.87
XLOGP3: -2.90
WLOGP: -2.23

MLOGP:-3.96
Silicos ITLogP: 0.46
Consensus LogP:-1.55

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.87

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.20

19366626

OC(=O)[C@H]([C@@H](C(=O)[O-])[NH3+])N

Physiochemical Properties

Formula: C4H8N2O4
Mol.Weight: 148.12
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 3
MR: 29.62
TPSA: 131.09

Lipophilicity

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

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

Water solubility

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

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

SilicosIT
LogS: 2.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -12.15

Druglikeness

Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 3
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13

37622945

[NH3+]CC(=O)NCC(=O)NC1CCCCCCC1

Physiochemical Properties

Formula: C12H24N3O2
Mol.Weight: 242.34
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 67.65
TPSA: 85.84

Lipophilicity

ILOGP: 1.67
XLOGP3: 0.87
WLOGP: -0.43

MLOGP:-3.59
Silicos ITLogP: 0.65
Consensus LogP:-0.17

Water solubility

ESOL
LogS: -1.49
Solubility(mg/ml): 7.760000
Solubility(mol/l): 0.032000
Class: Very soluble

Ali
LogS: -2.26
Solubility(mg/ml): 1.340000
Solubility(mol/l): 0.005540
Class: Soluble

SilicosIT
LogS: -2.33
Solubility(mg/ml): 1.130000
Solubility(mol/l): 0.004650
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: -7.16

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00

76171095

C[NH2+][C@H](C(=O)[O-])Cc1nnc(o1)c1ccccc1

Physiochemical Properties

Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 63.01
TPSA: 95.66

Lipophilicity

ILOGP: 1.89
XLOGP3: -1.37
WLOGP: -1.41

MLOGP:-2.91
Silicos ITLogP: 1.33
Consensus LogP:-0.49

Water solubility

ESOL
LogS: -0.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.233000
Class: Very soluble

Ali
LogS: -0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.727000
Class: Very soluble

SilicosIT
LogS: -3.65
Solubility(mg/ml): 0.054700
Solubility(mol/l): 0.000221
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.78

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: 3.27

95070980

CN(c1nc2c([nH]1)cccc2)C[C@@H]1CCC[NH2+]1

Physiochemical Properties

Formula: C13H19N4
Mol.Weight: 231.32
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.46
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 75.09
TPSA: 48.53

Lipophilicity

ILOGP: 2.42
XLOGP3: 2.07
WLOGP: 0.34

MLOGP:-1.96
Silicos ITLogP: 1.94
Consensus LogP:0.96

Water solubility

ESOL
LogS: -2.77
Solubility(mg/ml): 0.391000
Solubility(mol/l): 0.001690
Class: Soluble

Ali
LogS: -2.72
Solubility(mg/ml): 0.442000
Solubility(mol/l): 0.001910
Class: Soluble

SilicosIT
LogS: -3.98
Solubility(mg/ml): 0.024400
Solubility(mol/l): 0.000105
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: -6.24

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.50

402754

[O-]C(=O)[C@H](Cc1ncn(c1)Cc1ccccc1)[NH3+]

Physiochemical Properties

Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 66.35
TPSA: 85.59

Lipophilicity

ILOGP: 1.28
XLOGP3: -1.69
WLOGP: -1.17

MLOGP:-3.31
Silicos ITLogP: 0.89
Consensus LogP:-0.80

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.00

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.67

82382470

[O-]C(=O)[C@@H]1CCC[NH2+]c2c1cc(O)cc2

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: 1.17
XLOGP3: 1.54
WLOGP: -1.17

MLOGP:-2.69
Silicos ITLogP: 1.09
Consensus LogP:-0.01

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: 2.54

83330427

[NH3+]C[C@H](c1ccc2c(n1)ccc(c2)O)C(=O)[O-]

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: 0.79
XLOGP3: -1.85
WLOGP: -0.98

MLOGP:-3.45
Silicos ITLogP: 0.99
Consensus LogP:-0.90

Water solubility

ESOL
LogS: -0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.445000
Class: Very soluble

Ali
LogS: 0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.780000
Class: Highly 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: -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: 2.23

83367838

OC[C@H](C(=O)NCc1ccc(cc1O)OC)[NH3+]

Physiochemical Properties

Formula: C11H17N2O4
Mol.Weight: 241.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 4
MR: 62.47
TPSA: 106.43

Lipophilicity

ILOGP: 1.67
XLOGP3: -0.36
WLOGP: -1.53

MLOGP:-4.35
Silicos ITLogP: 0.07
Consensus LogP:-0.90

Water solubility

ESOL
LogS: -0.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.106000
Class: Very soluble

Ali
LogS: -1.41
Solubility(mg/ml): 9.330000
Solubility(mol/l): 0.038700
Class: Very soluble

SilicosIT
LogS: -1.88
Solubility(mg/ml): 3.170000
Solubility(mol/l): 0.013100
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.03

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: 2.18

2008556

O[C@@H](CC(=[NH2+])N)COc1cccc2c1cccc2

Physiochemical Properties

Formula: C14H17N2O2
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 72.99
TPSA: 81.07

Lipophilicity

ILOGP: 1.60
XLOGP3: 1.55
WLOGP: 0.09

MLOGP:1.72
Silicos ITLogP: 2.05
Consensus LogP:1.40

Water solubility

ESOL
LogS: -2.42
Solubility(mg/ml): 0.936000
Solubility(mol/l): 0.003820
Class: Soluble

Ali
LogS: -2.86
Solubility(mg/ml): 0.337000
Solubility(mol/l): 0.001370
Class: Soluble

SilicosIT
LogS: -3.84
Solubility(mg/ml): 0.035700
Solubility(mol/l): 0.000146
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.70

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.65

35018174

[NH3+]CC(=O)N[C@@H](c1cc2c(o1)cccc2)C

Physiochemical Properties

Formula: C12H15N2O2
Mol.Weight: 219.26
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 62.57
TPSA: 69.88

Lipophilicity

ILOGP: 1.61
XLOGP3: 0.97
WLOGP: 0.53

MLOGP:-3.26
Silicos ITLogP: 1.59
Consensus LogP:0.29

Water solubility

ESOL
LogS: -1.96
Solubility(mg/ml): 2.390000
Solubility(mol/l): 0.010900
Class: Very soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.070000
Solubility(mol/l): 0.009440
Class: Soluble

SilicosIT
LogS: -3.78
Solubility(mg/ml): 0.036700
Solubility(mol/l): 0.000167
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.95

Druglikeness

Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.77

37822585

CCC1CCN(CC1)C(=O)CNC(=O)C[NH3+]

Physiochemical Properties

Formula: C11H22N3O2
Mol.Weight: 228.31
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.82
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 66.85
TPSA: 77.05

Lipophilicity

ILOGP: 1.93
XLOGP3: -0.02
WLOGP: -1.39

MLOGP:-3.87
Silicos ITLogP: 0.26
Consensus LogP:-0.62

Water solubility

ESOL
LogS: -0.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.142000
Class: Very soluble

Ali
LogS: -1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.071000
Class: Very soluble

SilicosIT
LogS: -1.57
Solubility(mg/ml): 6.090000
Solubility(mol/l): 0.026700
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.71

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.81

82549114

COc1ccccc1NC(=O)[C@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C11H14N2O4
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 60.66
TPSA: 106.10

Lipophilicity

ILOGP: 0.82
XLOGP3: -2.59
WLOGP: -1.81

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

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.59

Druglikeness

Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26