ZINC ID

RADAR

PROPERTIES

71782699

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

Physiochemical Properties

Formula: C5H9N2O4
Mol.Weight: 161.14
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 32.48
TPSA: 133.92

Lipophilicity

LogPo/w(iLOGP): -0.26
LogPo/w(XLOGP3): -6.60
LogPo/w(WLOGP): -5.19

LogPo/w(MLOGP):-7.67
LogPo/w(SILICOS-IT): -2.08
Consensus LogPo/w:-4.36

Water solubility

ESOL
LogS: 3.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 4.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 1.60
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: -11.97

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17

1482113

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

Physiochemical Properties

Formula: C5H8NO4
Mol.Weight: 146.12
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 29.77
TPSA: 107.90

Lipophilicity

LogPo/w(iLOGP): 0.40
LogPo/w(XLOGP3): -3.69
LogPo/w(WLOGP): -4.12

LogPo/w(MLOGP):-4.64
LogPo/w(SILICOS-IT): -1.19
Consensus LogPo/w:-2.65

Water solubility

ESOL
LogS: 1.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.01
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): 7.830000
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: 4
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry

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

18682834

OC[C@@](C(=O)[O-])(CC(=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: 30.97
TPSA: 128.13

Lipophilicity

LogPo/w(iLOGP): -0.13
LogPo/w(XLOGP3): -4.73
LogPo/w(WLOGP): -5.15

LogPo/w(MLOGP):-5.46
LogPo/w(SILICOS-IT): -1.82
Consensus LogPo/w:-3.46

Water solubility

ESOL
LogS: 2.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 1.46
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: -10.65

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: 2.14

38232976

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

LogPo/w(iLOGP): -0.88
LogPo/w(XLOGP3): -6.96
LogPo/w(WLOGP): -4.24

LogPo/w(MLOGP):-8.08
LogPo/w(SILICOS-IT): -2.36
Consensus LogPo/w:-4.50

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

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

LogPo/w(iLOGP): 0.49
LogPo/w(XLOGP3): -2.94
LogPo/w(WLOGP): -3.88

LogPo/w(MLOGP):-4.27
LogPo/w(SILICOS-IT): -1.00
Consensus LogPo/w:-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

6857076

[O-]C(=O)CSc1ccccc1NC(=O)C

Physiochemical Properties

Formula: C10H10NO3S
Mol.Weight: 224.26
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 57.11
TPSA: 94.53

Lipophilicity

LogPo/w(iLOGP): 1.49
LogPo/w(XLOGP3): 1.12
LogPo/w(WLOGP): 0.30

LogPo/w(MLOGP):1.41
LogPo/w(SILICOS-IT): 1.27
Consensus LogPo/w:1.12

Water solubility

ESOL
LogS: -1.90
Solubility(mg/ml): 2.810000
Solubility(mol/l): 0.012500
Class: Very soluble

Ali
LogS: -2.70
Solubility(mg/ml): 0.449000
Solubility(mol/l): 0.002000
Class: Soluble

SilicosIT
LogS: -2.68
Solubility(mg/ml): 0.466000
Solubility(mol/l): 0.002080
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.87

Druglikeness

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

Medicinal Chemistry

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

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

LogPo/w(iLOGP): -0.04
LogPo/w(XLOGP3): -4.49
LogPo/w(WLOGP): -5.15

LogPo/w(MLOGP):-5.46
LogPo/w(SILICOS-IT): -1.84
Consensus LogPo/w:-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

36496939

[O-]C(=O)[C@@H]1C[C@@H]([C@H]2[C@@H]1c1c2cccc1)C(=O)[O-]

Physiochemical Properties

Formula: C13H10O4
Mol.Weight: 230.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 0
MR: 55.84
TPSA: 80.26

Lipophilicity

LogPo/w(iLOGP): 1.07
LogPo/w(XLOGP3): 0.54
LogPo/w(WLOGP): -1.00

LogPo/w(MLOGP):1.73
LogPo/w(SILICOS-IT): 1.09
Consensus LogPo/w:0.69

Water solubility

ESOL
LogS: -1.74
Solubility(mg/ml): 4.220000
Solubility(mol/l): 0.018300
Class: Very soluble

Ali
LogS: -1.80
Solubility(mg/ml): 3.670000
Solubility(mol/l): 0.016000
Class: Very soluble

SilicosIT
LogS: -1.61
Solubility(mg/ml): 5.640000
Solubility(mol/l): 0.024500
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.32

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.28

901012

C[NH2+][C@@H](C(=O)[O-])CC(=O)[O-]

Physiochemical Properties

Formula: C5H8NO4
Mol.Weight: 146.12
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 29.87
TPSA: 96.87

Lipophilicity

LogPo/w(iLOGP): 0.19
LogPo/w(XLOGP3): -3.36
LogPo/w(WLOGP): -4.56

LogPo/w(MLOGP):-4.64
LogPo/w(SILICOS-IT): -1.12
Consensus LogPo/w:-2.70

Water solubility

ESOL
LogS: 1.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.170000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.58

Druglikeness

Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.87

3200681

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

Physiochemical Properties

Formula: C7H12NO4
Mol.Weight: 174.17
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 39.39
TPSA: 107.90

Lipophilicity

LogPo/w(iLOGP): 0.58
LogPo/w(XLOGP3): -2.58
LogPo/w(WLOGP): -3.49

LogPo/w(MLOGP):-3.91
LogPo/w(SILICOS-IT): -0.62
Consensus LogPo/w:-2.01

Water solubility

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

Ali
LogS: 0.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.250000
Class: Highly soluble

SilicosIT
LogS: 0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.760000
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: -9.19

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: 2.35

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

LogPo/w(iLOGP): -0.35
LogPo/w(XLOGP3): -6.96
LogPo/w(WLOGP): -4.24

LogPo/w(MLOGP):-8.08
LogPo/w(SILICOS-IT): -2.36
Consensus LogPo/w:-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

39058274

[O-]C(=O)C[NH2+]C[C@@H](C(=O)[O-])N

Physiochemical Properties

Formula: C5H9N2O4
Mol.Weight: 161.14
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 32.57
TPSA: 122.89

Lipophilicity

LogPo/w(iLOGP): 0.18
LogPo/w(XLOGP3): -6.48
LogPo/w(WLOGP): -5.62

LogPo/w(MLOGP):-7.67
LogPo/w(SILICOS-IT): -1.84
Consensus LogPo/w:-4.29

Water solubility

ESOL
LogS: 3.57
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 4.59
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): 6.780000
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: -11.88

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: 1.91

1733908

C[NH2+][C@H](C(=O)[O-])CC(=O)[O-]

Physiochemical Properties

Formula: C5H8NO4
Mol.Weight: 146.12
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 29.87
TPSA: 96.87

Lipophilicity

LogPo/w(iLOGP): 0.42
LogPo/w(XLOGP3): -3.36
LogPo/w(WLOGP): -4.56

LogPo/w(MLOGP):-4.64
LogPo/w(SILICOS-IT): -1.12
Consensus LogPo/w:-2.65

Water solubility

ESOL
LogS: 1.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.170000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.58

Druglikeness

Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.87

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

LogPo/w(iLOGP): -0.45
LogPo/w(XLOGP3): -4.49
LogPo/w(WLOGP): -5.15

LogPo/w(MLOGP):-5.46
LogPo/w(SILICOS-IT): -1.84
Consensus LogPo/w:-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

2044813

[O-]C(=O)C[C@H](C(=O)[O-])NC(=[NH2+])N

Physiochemical Properties

Formula: C5H8N3O4
Mol.Weight: 174.13
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.40
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 35.58
TPSA: 143.90

Lipophilicity

LogPo/w(iLOGP): -0.59
LogPo/w(XLOGP3): -1.82
LogPo/w(WLOGP): -6.09

LogPo/w(MLOGP):-3.67
LogPo/w(SILICOS-IT): -2.04
Consensus LogPo/w:-2.84

Water solubility

ESOL
LogS: 0.56
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.610000
Class: Highly soluble

Ali
LogS: -0.68
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.207000
Class: Very soluble

SilicosIT
LogS: 1.14
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: -8.65

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.59

19405419

[O-]C(=O)[C@@H](NC(=O)c1cc(C)ccc1O)C

Physiochemical Properties

Formula: C11H12NO4
Mol.Weight: 222.22
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 55.87
TPSA: 89.46

Lipophilicity

LogPo/w(iLOGP): 1.58
LogPo/w(XLOGP3): 2.53
LogPo/w(WLOGP): -0.43

LogPo/w(MLOGP):0.87
LogPo/w(SILICOS-IT): 0.89
Consensus LogPo/w:1.09

Water solubility

ESOL
LogS: -2.83
Solubility(mg/ml): 0.332000
Solubility(mol/l): 0.001500
Class: Soluble

Ali
LogS: -4.06
Solubility(mg/ml): 0.019600
Solubility(mol/l): 0.000088
Class: Moderately soluble

SilicosIT
LogS: -2.03
Solubility(mg/ml): 2.090000
Solubility(mol/l): 0.009400
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -5.86

Druglikeness

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

Medicinal Chemistry

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

895124

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

Physiochemical Properties

Formula: C5H8NO4
Mol.Weight: 146.12
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 29.77
TPSA: 107.90

Lipophilicity

LogPo/w(iLOGP): 0.00
LogPo/w(XLOGP3): -3.69
LogPo/w(WLOGP): -4.12

LogPo/w(MLOGP):-4.64
LogPo/w(SILICOS-IT): -1.19
Consensus LogPo/w:-2.73

Water solubility

ESOL
LogS: 1.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.01
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): 7.830000
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: 4
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry

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

17486606

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

Physiochemical Properties

Formula: C6H10NO4
Mol.Weight: 160.15
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 34.62
TPSA: 107.90

Lipophilicity

LogPo/w(iLOGP): 0.48
LogPo/w(XLOGP3): -3.11
LogPo/w(WLOGP): -3.88

LogPo/w(MLOGP):-4.27
LogPo/w(SILICOS-IT): -1.16
Consensus LogPo/w:-2.39

Water solubility

ESOL
LogS: 1.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.41
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: -9.49

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: 2.21

96869265

[O-]C(=O)C[C@H]1CC(=O)N(C1)c1ncc[nH]1

Physiochemical Properties

Formula: C9H10N3O3
Mol.Weight: 208.19
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.44
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 52.87
TPSA: 89.12

Lipophilicity

LogPo/w(iLOGP): 0.22
LogPo/w(XLOGP3): -0.78
LogPo/w(WLOGP): -1.48

LogPo/w(MLOGP):-0.34
LogPo/w(SILICOS-IT): 0.32
Consensus LogPo/w:-0.41

Water solubility

ESOL
LogS: -0.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.205000
Class: Very soluble

Ali
LogS: -0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.244000
Class: Very soluble

SilicosIT
LogS: -1.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.075200
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

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

LogPo/w(iLOGP): 0.00
LogPo/w(XLOGP3): -4.49
LogPo/w(WLOGP): -5.15

LogPo/w(MLOGP):-5.46
LogPo/w(SILICOS-IT): -1.84
Consensus LogPo/w:-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

5164701

O=C(N[C@H](C(=O)[O-])C)NCc1ccccc1F

Physiochemical Properties

Formula: C11H12FN2O3
Mol.Weight: 239.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 56.62
TPSA: 81.26

Lipophilicity

LogPo/w(iLOGP): 1.53
LogPo/w(XLOGP3): 0.96
LogPo/w(WLOGP): 0.03

LogPo/w(MLOGP):1.56
LogPo/w(SILICOS-IT): 0.91
Consensus LogPo/w:1.00

Water solubility

ESOL
LogS: -1.79
Solubility(mg/ml): 3.850000
Solubility(mol/l): 0.016100
Class: Very soluble

Ali
LogS: -2.25
Solubility(mg/ml): 1.330000
Solubility(mol/l): 0.005570
Class: Soluble

SilicosIT
LogS: -2.95
Solubility(mg/ml): 0.268000
Solubility(mol/l): 0.001120
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.08

Druglikeness

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

Medicinal Chemistry

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

33753653

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

Physiochemical Properties

Formula: C5H7FNO4
Mol.Weight: 164.11
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 29.82
TPSA: 107.90

Lipophilicity

LogPo/w(iLOGP): -0.06
LogPo/w(XLOGP3): -3.46
LogPo/w(WLOGP): -3.75

LogPo/w(MLOGP):-4.45
LogPo/w(SILICOS-IT): -0.94
Consensus LogPo/w:-2.53

Water solubility

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

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

SilicosIT
LogS: 0.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.080000
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: -9.76

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: 2.14

54054536

C[C@H](C(=O)N)NC(=O)N([C@@H](C(=O)[O-])C)C

Physiochemical Properties

Formula: C8H14N3O4
Mol.Weight: 216.21
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.62
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 49.59
TPSA: 115.56

Lipophilicity

LogPo/w(iLOGP): 0.90
LogPo/w(XLOGP3): -1.11
LogPo/w(WLOGP): -2.36

LogPo/w(MLOGP):-0.79
LogPo/w(SILICOS-IT): -1.91
Consensus LogPo/w:-1.06

Water solubility

ESOL
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.822000
Class: Very soluble

Ali
LogS: -0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.149000
Class: Very soluble

SilicosIT
LogS: 0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.570000
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: -8.41

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: 2.64

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

LogPo/w(iLOGP): -0.27
LogPo/w(XLOGP3): -4.49
LogPo/w(WLOGP): -5.15

LogPo/w(MLOGP):-5.46
LogPo/w(SILICOS-IT): -1.84
Consensus LogPo/w:-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

14720525

O[C@H]([C@H](C(=O)[O-])O)C(=O)OC(C)(C)C

Physiochemical Properties

Formula: C8H13O6
Mol.Weight: 205.19
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 2
MR: 44.05
TPSA: 106.89

Lipophilicity

LogPo/w(iLOGP): 0.89
LogPo/w(XLOGP3): -0.57
LogPo/w(WLOGP): -2.20

LogPo/w(MLOGP):-0.71
LogPo/w(SILICOS-IT): -0.69
Consensus LogPo/w:-0.66

Water solubility

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

Ali
LogS: -1.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.062500
Class: Very soluble

SilicosIT
LogS: 0.89
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.820000
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: -7.96

Druglikeness

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

Medicinal Chemistry

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

22145299

CCS(=O)(=O)N[C@H](C(=O)[O-])[C@H](O)C

Physiochemical Properties

Formula: C6H12NO5S
Mol.Weight: 210.23
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 2
MR: 43.71
TPSA: 114.91

Lipophilicity

LogPo/w(iLOGP): -1.66
LogPo/w(XLOGP3): -0.93
LogPo/w(WLOGP): -1.49

LogPo/w(MLOGP):-3.71
LogPo/w(SILICOS-IT): -1.43
Consensus LogPo/w:-1.84

Water solubility

ESOL
LogS: -0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.592000
Class: Very soluble

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

SilicosIT
LogS: 0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.150000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.24

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.25

96869264

[O-]C(=O)C[C@@H]1CC(=O)N(C1)c1ncc[nH]1

Physiochemical Properties

Formula: C9H10N3O3
Mol.Weight: 208.19
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.44
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 52.87
TPSA: 89.12

Lipophilicity

LogPo/w(iLOGP): 0.09
LogPo/w(XLOGP3): -0.78
LogPo/w(WLOGP): -1.48

LogPo/w(MLOGP):-0.34
LogPo/w(SILICOS-IT): 0.32
Consensus LogPo/w:-0.44

Water solubility

ESOL
LogS: -0.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.205000
Class: Very soluble

Ali
LogS: -0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.244000
Class: Very soluble

SilicosIT
LogS: -1.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.075200
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

895218

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

Physiochemical Properties

Formula: C4H6NO4
Mol.Weight: 132.09
Heavy atoms: 9
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 24.97
TPSA: 107.90

Lipophilicity

LogPo/w(iLOGP): -0.13
LogPo/w(XLOGP3): -3.89
LogPo/w(WLOGP): -4.51

LogPo/w(MLOGP):-5.05
LogPo/w(SILICOS-IT): -1.49
Consensus LogPo/w:-3.02

Water solubility

ESOL
LogS: 1.99
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 1.31
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: -9.87

Druglikeness

Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 3
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.77

1731777

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

Physiochemical Properties

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

Lipophilicity

LogPo/w(iLOGP): -0.23
LogPo/w(XLOGP3): -4.52
LogPo/w(WLOGP): -5.40

LogPo/w(MLOGP):-5.57
LogPo/w(SILICOS-IT): -1.85
Consensus LogPo/w:-3.51

Water solubility

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

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

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

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

81769

[O-]C(=O)CNS(=O)(=O)c1ccc(cc1C)F

Physiochemical Properties

Formula: C9H9FNO4S
Mol.Weight: 246.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 51.90
TPSA: 94.68

Lipophilicity

LogPo/w(iLOGP): 1.13
LogPo/w(XLOGP3): 0.95
LogPo/w(WLOGP): 0.66

LogPo/w(MLOGP):-1.46
LogPo/w(SILICOS-IT): 0.58
Consensus LogPo/w:0.37

Water solubility

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

Ali
LogS: -2.53
Solubility(mg/ml): 0.735000
Solubility(mol/l): 0.002980
Class: Soluble

SilicosIT
LogS: -2.83
Solubility(mg/ml): 0.368000
Solubility(mol/l): 0.001500
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.13

Druglikeness

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

Medicinal Chemistry

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

2516276

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

Physiochemical Properties

Formula: C5H8NO4
Mol.Weight: 146.12
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 29.81
TPSA: 107.90

Lipophilicity

LogPo/w(iLOGP): 0.22
LogPo/w(XLOGP3): -3.68
LogPo/w(WLOGP): -4.12

LogPo/w(MLOGP):-4.64
LogPo/w(SILICOS-IT): -1.34
Consensus LogPo/w:-2.71

Water solubility

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

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

SilicosIT
LogS: 0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.170000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.80

Druglikeness

Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.85

76122232

N#Cc1nc2c(n1CCC(=O)[O-])CCCC2

Physiochemical Properties

Formula: C11H12N3O2
Mol.Weight: 218.23
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.55
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 55.08
TPSA: 81.74

Lipophilicity

LogPo/w(iLOGP): 1.49
LogPo/w(XLOGP3): 0.58
LogPo/w(WLOGP): -0.23

LogPo/w(MLOGP):-0.01
LogPo/w(SILICOS-IT): 1.32
Consensus LogPo/w:0.63

Water solubility

ESOL
LogS: -1.59
Solubility(mg/ml): 5.590000
Solubility(mol/l): 0.025600
Class: Very soluble

Ali
LogS: -1.87
Solubility(mg/ml): 2.950000
Solubility(mol/l): 0.013500
Class: Very soluble

SilicosIT
LogS: -1.80
Solubility(mg/ml): 3.490000
Solubility(mol/l): 0.016000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.22

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.62

77368515

C=CCN1CCN(S1(=O)=O)CCC(=O)[O-]

Physiochemical Properties

Formula: C8H13N2O4S
Mol.Weight: 233.26
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.62
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 0
MR: 60.40
TPSA: 89.13

Lipophilicity

LogPo/w(iLOGP): 1.01
LogPo/w(XLOGP3): -0.66
LogPo/w(WLOGP): -1.51

LogPo/w(MLOGP):-0.07
LogPo/w(SILICOS-IT): -0.87
Consensus LogPo/w:-0.42

Water solubility

ESOL
LogS: -0.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.288000
Class: Very soluble

Ali
LogS: -0.74
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.183000
Class: Very soluble

SilicosIT
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.849000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.19

Druglikeness

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

Medicinal Chemistry

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

96877133

[O-]C(=O)C[C@H]1CN(C(=O)C1)c1oc(c(n1)C)C

Physiochemical Properties

Formula: C11H13N2O4
Mol.Weight: 237.23
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.55
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 0
MR: 60.72
TPSA: 86.47

Lipophilicity

LogPo/w(iLOGP): 1.51
LogPo/w(XLOGP3): 0.29
LogPo/w(WLOGP): -0.60

LogPo/w(MLOGP):0.25
LogPo/w(SILICOS-IT): 1.13
Consensus LogPo/w:0.52

Water solubility

ESOL
LogS: -1.51
Solubility(mg/ml): 7.280000
Solubility(mol/l): 0.030700
Class: Very soluble

Ali
LogS: -1.67
Solubility(mg/ml): 5.100000
Solubility(mol/l): 0.021500
Class: Very soluble

SilicosIT
LogS: -1.90
Solubility(mg/ml): 2.970000
Solubility(mol/l): 0.012500
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

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

37412976

C[C@H](NS(=O)(=O)C)CC(=O)[O-]

Physiochemical Properties

Formula: C5H10NO4S
Mol.Weight: 180.20
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 37.74
TPSA: 94.68

Lipophilicity

LogPo/w(iLOGP): 0.23
LogPo/w(XLOGP3): -0.74
LogPo/w(WLOGP): -0.86

LogPo/w(MLOGP):-1.06
LogPo/w(SILICOS-IT): -1.09
Consensus LogPo/w:-0.70

Water solubility

ESOL
LogS: -0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.593000
Class: Very soluble

Ali
LogS: -0.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.169000
Class: Very soluble

SilicosIT
LogS: -0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.348000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.92

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.41

38009239

O=C(NC[C@@H]1Cc2c(O1)cccc2)CCC(=O)[O-]

Physiochemical Properties

Formula: C13H14NO4
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 62.65
TPSA: 78.46

Lipophilicity

LogPo/w(iLOGP): 1.67
LogPo/w(XLOGP3): 0.74
LogPo/w(WLOGP): -0.36

LogPo/w(MLOGP):0.77
LogPo/w(SILICOS-IT): 1.59
Consensus LogPo/w:0.88

Water solubility

ESOL
LogS: -1.70
Solubility(mg/ml): 5.000000
Solubility(mol/l): 0.020100
Class: Very soluble

Ali
LogS: -1.97
Solubility(mg/ml): 2.680000
Solubility(mol/l): 0.010800
Class: Very soluble

SilicosIT
LogS: -3.05
Solubility(mg/ml): 0.220000
Solubility(mol/l): 0.000887
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.56

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

LogPo/w(iLOGP): 0.82
LogPo/w(XLOGP3): -2.59
LogPo/w(WLOGP): -1.81

LogPo/w(MLOGP):-3.62
LogPo/w(SILICOS-IT): 0.09
Consensus LogPo/w:-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

901878

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

Physiochemical Properties

Formula: C4H6NO5
Mol.Weight: 148.09
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 26.13
TPSA: 128.13

Lipophilicity

LogPo/w(iLOGP): -0.34
LogPo/w(XLOGP3): -4.42
LogPo/w(WLOGP): -5.54

LogPo/w(MLOGP):-5.87
LogPo/w(SILICOS-IT): -2.12
Consensus LogPo/w:-3.66

Water solubility

ESOL
LogS: 2.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 2.23
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: -10.34

Druglikeness

Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 3
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43

19484892

NC(=O)C[C@@H](C(=O)[O-])NS(=O)(=O)N

Physiochemical Properties

Formula: C4H8N3O5S
Mol.Weight: 210.19
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 7
H-bond donors: 3
MR: 38.55
TPSA: 163.79

Lipophilicity

LogPo/w(iLOGP): -0.91
LogPo/w(XLOGP3): -2.87
LogPo/w(WLOGP): -3.15

LogPo/w(MLOGP):-4.55
LogPo/w(SILICOS-IT): -3.07
Consensus LogPo/w:-2.91

Water solubility

ESOL
LogS: 0.99
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.880000
Class: Highly soluble

Ali
LogS: -0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.971000
Class: Very soluble

SilicosIT
LogS: 1.08
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: -9.62

Druglikeness

Lipinski: 0
Ghose: 2
Veber: 1
Egan: 1
Muegge: 3
Bioavalability Score: 0.11

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.93

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

LogPo/w(iLOGP): 0.12
LogPo/w(XLOGP3): -4.12
LogPo/w(WLOGP): -5.01

LogPo/w(MLOGP):-5.22
LogPo/w(SILICOS-IT): -1.67
Consensus LogPo/w:-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

82854937

[O-]C(=O)C[C@H]([NH3+])c1n[nH]nc1C

Physiochemical Properties

Formula: C6H10N4O2
Mol.Weight: 170.17
Heavy atoms: 12
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 39.72
TPSA: 109.34

Lipophilicity

LogPo/w(iLOGP): -0.08
LogPo/w(XLOGP3): -3.86
LogPo/w(WLOGP): -2.79

LogPo/w(MLOGP):-4.80
LogPo/w(SILICOS-IT): -0.06
Consensus LogPo/w:-2.32

Water solubility

ESOL
LogS: 1.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.71
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.194000
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: -10.08

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: 2.83

39058299

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

Physiochemical Properties

Formula: C5H9N2O4
Mol.Weight: 161.14
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 32.96
TPSA: 119.93

Lipophilicity

LogPo/w(iLOGP): -0.12
LogPo/w(XLOGP3): -4.31
LogPo/w(WLOGP): -4.33

LogPo/w(MLOGP):-5.05
LogPo/w(SILICOS-IT): -1.84
Consensus LogPo/w:-3.13

Water solubility

ESOL
LogS: 2.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.40
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): 6.780000
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: -10.34

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: 1.88

19279561

[O-]C(=O)[C@@H](NC(=O)c1cc(C)ccc1O)CO

Physiochemical Properties

Formula: C11H12NO5
Mol.Weight: 238.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 3
MR: 57.03
TPSA: 109.69

Lipophilicity

LogPo/w(iLOGP): 1.41
LogPo/w(XLOGP3): 0.70
LogPo/w(WLOGP): -1.46

LogPo/w(MLOGP):0.06
LogPo/w(SILICOS-IT): 0.31
Consensus LogPo/w:0.20

Water solubility

ESOL
LogS: -1.69
Solubility(mg/ml): 4.870000
Solubility(mol/l): 0.020500
Class: Very soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.625000
Solubility(mol/l): 0.002620
Class: Soluble

SilicosIT
LogS: -1.47
Solubility(mg/ml): 8.090000
Solubility(mol/l): 0.034000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.26

Druglikeness

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

Medicinal Chemistry

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

83100866

[NH3+]C[C@@H](c1cn2c(n1)ccc(c2)C)CC(=O)[O-]

Physiochemical Properties

Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 63.34
TPSA: 85.07

Lipophilicity

LogPo/w(iLOGP): 1.47
LogPo/w(XLOGP3): -1.51
LogPo/w(WLOGP): -0.89

LogPo/w(MLOGP):-3.27
LogPo/w(SILICOS-IT): 0.77
Consensus LogPo/w:-0.69

Water solubility

ESOL
LogS: -0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.345000
Class: Very soluble

Ali
LogS: 0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.700000
Class: Highly soluble

SilicosIT
LogS: -2.35
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004440
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.80

Druglikeness

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

Medicinal Chemistry

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

895032

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

Physiochemical Properties

Formula: C4H6NO4
Mol.Weight: 132.09
Heavy atoms: 9
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 24.97
TPSA: 107.90

Lipophilicity

LogPo/w(iLOGP): -0.21
LogPo/w(XLOGP3): -3.89
LogPo/w(WLOGP): -4.51

LogPo/w(MLOGP):-5.05
LogPo/w(SILICOS-IT): -1.49
Consensus LogPo/w:-3.03

Water solubility

ESOL
LogS: 1.99
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 1.31
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: -9.87

Druglikeness

Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 3
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.77

12358606

O[C@H]([C@@H](C(=O)[O-])O)C(=O)[O-]

Physiochemical Properties

Formula: C4H4O6
Mol.Weight: 148.07
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 6
H-bond donors: 2
MR: 23.32
TPSA: 120.72

Lipophilicity

LogPo/w(iLOGP): 0.34
LogPo/w(XLOGP3): -1.88
LogPo/w(WLOGP): -4.79

LogPo/w(MLOGP):-2.18
LogPo/w(SILICOS-IT): -1.88
Consensus LogPo/w:-2.08

Water solubility

ESOL
LogS: 0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.210000
Class: Highly soluble

Ali
LogS: -0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.732000
Class: Very soluble

SilicosIT
LogS: 2.44
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: -8.54

Druglikeness

Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51

64219284

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

Physiochemical Properties

Formula: C6H12N2O3
Mol.Weight: 160.17
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 37.66
TPSA: 110.86

Lipophilicity

LogPo/w(iLOGP): 0.42
LogPo/w(XLOGP3): -4.22
LogPo/w(WLOGP): -3.35

LogPo/w(MLOGP):-5.08
LogPo/w(SILICOS-IT): -1.24
Consensus LogPo/w:-2.69

Water solubility

ESOL
LogS: 2.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.64
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.350000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -10.27

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34

37788993

COc1cc(C)ccc1NC(=O)CCC(=O)[O-]

Physiochemical Properties

Formula: C12H14NO4
Mol.Weight: 236.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 61.66
TPSA: 78.46

Lipophilicity

LogPo/w(iLOGP): 1.96
LogPo/w(XLOGP3): 0.87
LogPo/w(WLOGP): 0.28

LogPo/w(MLOGP):1.15
LogPo/w(SILICOS-IT): 1.60
Consensus LogPo/w:1.17

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.12

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.66

31417835

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

Physiochemical Properties

Formula: C5H9N2O4
Mol.Weight: 161.14
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 33.06
TPSA: 111.14

Lipophilicity

LogPo/w(iLOGP): 0.24
LogPo/w(XLOGP3): -3.79
LogPo/w(WLOGP): -4.38

LogPo/w(MLOGP):-5.05
LogPo/w(SILICOS-IT): -2.28
Consensus LogPo/w:-3.05

Water solubility

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

Ali
LogS: 2.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 1.56
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: -9.97

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: 2.03

44214883

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

Physiochemical Properties

Formula: C6H12N2O4
Mol.Weight: 176.17
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 38.55
TPSA: 135.54

Lipophilicity

LogPo/w(iLOGP): 0.36
LogPo/w(XLOGP3): -7.09
LogPo/w(WLOGP): -5.51

LogPo/w(MLOGP):-8.76
LogPo/w(SILICOS-IT): -1.74
Consensus LogPo/w:-4.55

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -12.41

Druglikeness

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

Medicinal Chemistry

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

82931638

[O-]C(=O)C[C@@H](c1cc2c(o1)nccc2)[NH3+]

Physiochemical Properties

Formula: C10H10N2O3
Mol.Weight: 206.20
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 52.38
TPSA: 93.80

Lipophilicity

LogPo/w(iLOGP): 1.00
LogPo/w(XLOGP3): -2.27
LogPo/w(WLOGP): -1.07

LogPo/w(MLOGP):-3.58
LogPo/w(SILICOS-IT): 0.87
Consensus LogPo/w:-1.01

Water solubility

ESOL
LogS: 0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.160000
Class: Highly soluble

Ali
LogS: 0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.830000
Class: Highly soluble

SilicosIT
LogS: -2.39
Solubility(mg/ml): 0.842000
Solubility(mol/l): 0.004080
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.17

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.97

81766

[O-]C(=O)CNS(=O)(=O)c1ccc(c(c1)C)F

Physiochemical Properties

Formula: C9H9FNO4S
Mol.Weight: 246.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 51.90
TPSA: 94.68

Lipophilicity

LogPo/w(iLOGP): 1.00
LogPo/w(XLOGP3): 0.95
LogPo/w(WLOGP): 0.66

LogPo/w(MLOGP):-1.46
LogPo/w(SILICOS-IT): 0.58
Consensus LogPo/w:0.35

Water solubility

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

Ali
LogS: -2.53
Solubility(mg/ml): 0.735000
Solubility(mol/l): 0.002980
Class: Soluble

SilicosIT
LogS: -2.83
Solubility(mg/ml): 0.368000
Solubility(mol/l): 0.001500
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.13

Druglikeness

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

Medicinal Chemistry

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

42471780

O[C@H]1CCCN(C1)C(=O)NCCCC(=O)[O-]

Physiochemical Properties

Formula: C10H17N2O4
Mol.Weight: 229.25
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 59.26
TPSA: 92.70

Lipophilicity

LogPo/w(iLOGP): 1.59
LogPo/w(XLOGP3): -0.72
LogPo/w(WLOGP): -1.70

LogPo/w(MLOGP):-0.07
LogPo/w(SILICOS-IT): -0.45
Consensus LogPo/w:-0.27

Water solubility

ESOL
LogS: -0.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.387000
Class: Very soluble

Ali
LogS: -0.75
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.178000
Class: Very soluble

SilicosIT
LogS: -0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.403000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.21

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43

82931741

[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

LogPo/w(iLOGP): 0.09
LogPo/w(XLOGP3): -2.88
LogPo/w(WLOGP): -2.51

LogPo/w(MLOGP):-4.69
LogPo/w(SILICOS-IT): 0.49
Consensus LogPo/w:-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

11848939

[O-]C(=O)CCS(=O)(=O)Nc1cccc(c1)C

Physiochemical Properties

Formula: C10H12NO4S
Mol.Weight: 242.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 59.12
TPSA: 94.68

Lipophilicity

LogPo/w(iLOGP): 0.92
LogPo/w(XLOGP3): 0.75
LogPo/w(WLOGP): 0.77

LogPo/w(MLOGP):0.64
LogPo/w(SILICOS-IT): 0.49
Consensus LogPo/w:0.71

Water solubility

ESOL
LogS: -1.76
Solubility(mg/ml): 4.190000
Solubility(mol/l): 0.017300
Class: Very soluble

Ali
LogS: -2.32
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.004810
Class: Soluble

SilicosIT
LogS: -2.95
Solubility(mg/ml): 0.271000
Solubility(mol/l): 0.001120
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.25

Druglikeness

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

Medicinal Chemistry

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

82743619

[O-]C(=O)CCNc1[nH+]c2c([nH]1)cc1c(c2)OCO1

Physiochemical Properties

Formula: C11H11N3O4
Mol.Weight: 249.22
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 3
MR: 61.80
TPSA: 100.55

Lipophilicity

LogPo/w(iLOGP): 1.25
LogPo/w(XLOGP3): 1.67
LogPo/w(WLOGP): -0.93

LogPo/w(MLOGP):0.40
LogPo/w(SILICOS-IT): 1.20
Consensus LogPo/w:0.72

Water solubility

ESOL
LogS: -2.54
Solubility(mg/ml): 0.713000
Solubility(mol/l): 0.002860
Class: Soluble

Ali
LogS: -3.40
Solubility(mg/ml): 0.100000
Solubility(mol/l): 0.000402
Class: Soluble

SilicosIT
LogS: -2.90
Solubility(mg/ml): 0.310000
Solubility(mol/l): 0.001240
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.63

Druglikeness

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

Medicinal Chemistry

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

54054309

[O-]C(=O)[C@@H](N(C(=O)Nc1nc(cs1)C)C)C

Physiochemical Properties

Formula: C9H12N3O3S
Mol.Weight: 242.27
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.44
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 58.93
TPSA: 113.60

Lipophilicity

LogPo/w(iLOGP): 1.15
LogPo/w(XLOGP3): 0.87
LogPo/w(WLOGP): -0.14

LogPo/w(MLOGP):0.07
LogPo/w(SILICOS-IT): 0.66
Consensus LogPo/w:0.52

Water solubility

ESOL
LogS: -1.79
Solubility(mg/ml): 3.920000
Solubility(mol/l): 0.016200
Class: Very soluble

Ali
LogS: -2.84
Solubility(mg/ml): 0.351000
Solubility(mol/l): 0.001450
Class: Soluble

SilicosIT
LogS: -1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.060000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.16

Druglikeness

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

Medicinal Chemistry

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

50398416

CCN(C(=O)N[C@H]1CCCNC1=O)CC(=O)[O-]

Physiochemical Properties

Formula: C10H16N3O4
Mol.Weight: 242.25
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.70
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 61.10
TPSA: 101.57

Lipophilicity

LogPo/w(iLOGP): 0.97
LogPo/w(XLOGP3): -0.62
LogPo/w(WLOGP): -2.33

LogPo/w(MLOGP):-0.57
LogPo/w(SILICOS-IT): -0.90
Consensus LogPo/w:-0.69

Water solubility

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

Ali
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.091000
Class: Very soluble

SilicosIT
LogS: -0.89
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.128000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.22

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.62

37434767

[O-]C(=O)[C@H](NC(=O)c1c(C)cc([nH]c1=O)C)C

Physiochemical Properties

Formula: C11H13N2O4
Mol.Weight: 237.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 59.43
TPSA: 102.09

Lipophilicity

LogPo/w(iLOGP): 1.27
LogPo/w(XLOGP3): 0.53
LogPo/w(WLOGP): -1.14

LogPo/w(MLOGP):0.13
LogPo/w(SILICOS-IT): 1.50
Consensus LogPo/w:0.46

Water solubility

ESOL
LogS: -1.64
Solubility(mg/ml): 5.410000
Solubility(mol/l): 0.022800
Class: Very soluble

Ali
LogS: -2.25
Solubility(mg/ml): 1.350000
Solubility(mol/l): 0.005690
Class: Soluble

SilicosIT
LogS: -2.52
Solubility(mg/ml): 0.710000
Solubility(mol/l): 0.002990
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.37

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: 2.45

54054157

[O-]C(=O)[C@@H](N(C(=O)N(CCC#N)C)C)C

Physiochemical Properties

Formula: C9H14N3O3
Mol.Weight: 212.23
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 0
MR: 51.34
TPSA: 87.47

Lipophilicity

LogPo/w(iLOGP): 1.27
LogPo/w(XLOGP3): -0.58
LogPo/w(WLOGP): -0.98

LogPo/w(MLOGP):-0.08
LogPo/w(SILICOS-IT): -1.05
Consensus LogPo/w:-0.28

Water solubility

ESOL
LogS: -0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.403000
Class: Very soluble

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

SilicosIT
LogS: 0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.030000
Class: 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: 0.56

Medicinal Chemistry

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

61984183

C[C@H](C(=O)[O-])NC(=O)N(c1ccc(cc1)C#N)C

Physiochemical Properties

Formula: C12H12N3O3
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 63.01
TPSA: 96.26

Lipophilicity

LogPo/w(iLOGP): 1.69
LogPo/w(XLOGP3): 0.82
LogPo/w(WLOGP): -0.16

LogPo/w(MLOGP):0.80
LogPo/w(SILICOS-IT): 0.08
Consensus LogPo/w:0.65

Water solubility

ESOL
LogS: -1.80
Solubility(mg/ml): 3.900000
Solubility(mol/l): 0.015900
Class: Very soluble

Ali
LogS: -2.42
Solubility(mg/ml): 0.929000
Solubility(mol/l): 0.003770
Class: Soluble

SilicosIT
LogS: -2.02
Solubility(mg/ml): 2.340000
Solubility(mol/l): 0.009480
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.22

Druglikeness

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

Medicinal Chemistry

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

75945172

OCCn1ncc2c1CC[C@H](C2)C(=O)[O-]

Physiochemical Properties

Formula: C10H13N2O3
Mol.Weight: 209.22
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 51.53
TPSA: 78.18

Lipophilicity

LogPo/w(iLOGP): 1.13
LogPo/w(XLOGP3): -0.30
LogPo/w(WLOGP): -1.27

LogPo/w(MLOGP):0.19
LogPo/w(SILICOS-IT): 0.43
Consensus LogPo/w:0.04

Water solubility

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

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

SilicosIT
LogS: -0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.125000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.79

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.00

39058300

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

Physiochemical Properties

Formula: C5H9N2O4
Mol.Weight: 161.14
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 32.96
TPSA: 119.93

Lipophilicity

LogPo/w(iLOGP): 0.17
LogPo/w(XLOGP3): -4.31
LogPo/w(WLOGP): -4.33

LogPo/w(MLOGP):-5.05
LogPo/w(SILICOS-IT): -1.84
Consensus LogPo/w:-3.07

Water solubility

ESOL
LogS: 2.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.40
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): 6.780000
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: -10.34

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: 1.88

54051105

CC(=O)NCC(=O)N([C@@H](C(=O)[O-])C)C

Physiochemical Properties

Formula: C8H13N2O4
Mol.Weight: 201.20
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.62
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 46.50
TPSA: 89.54

Lipophilicity

LogPo/w(iLOGP): 1.12
LogPo/w(XLOGP3): -0.94
LogPo/w(WLOGP): -2.28

LogPo/w(MLOGP):-0.81
LogPo/w(SILICOS-IT): -0.98
Consensus LogPo/w:-0.78

Water solubility

ESOL
LogS: -0.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.796000
Class: Very soluble

Ali
LogS: -0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.350000
Class: Very soluble

SilicosIT
LogS: -0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.692000
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: -8.19

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: 2.01

83284705

[O-]C(=O)CCc1cn(c2c1cccn2)C

Physiochemical Properties

Formula: C11H11N2O2
Mol.Weight: 203.22
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 0
MR: 55.40
TPSA: 57.95

Lipophilicity

LogPo/w(iLOGP): 1.63
LogPo/w(XLOGP3): 1.02
LogPo/w(WLOGP): 0.26

LogPo/w(MLOGP):1.23
LogPo/w(SILICOS-IT): 1.46
Consensus LogPo/w:1.12

Water solubility

ESOL
LogS: -1.99
Solubility(mg/ml): 2.090000
Solubility(mol/l): 0.010300
Class: Very soluble

Ali
LogS: -1.83
Solubility(mg/ml): 3.030000
Solubility(mol/l): 0.014900
Class: Very soluble

SilicosIT
LogS: -2.66
Solubility(mg/ml): 0.443000
Solubility(mol/l): 0.002180
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.80

51017211

O=C(NCc1ccc(cc1F)F)CCC(=O)[O-]

Physiochemical Properties

Formula: C11H10F2NO3
Mol.Weight: 242.20
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 1
MR: 53.38
TPSA: 69.23

Lipophilicity

LogPo/w(iLOGP): 1.65
LogPo/w(XLOGP3): 0.67
LogPo/w(WLOGP): 0.80

LogPo/w(MLOGP):1.98
LogPo/w(SILICOS-IT): 2.29
Consensus LogPo/w:1.48

Water solubility

ESOL
LogS: -1.63
Solubility(mg/ml): 5.690000
Solubility(mol/l): 0.023500
Class: Very soluble

Ali
LogS: -1.70
Solubility(mg/ml): 4.830000
Solubility(mol/l): 0.019900
Class: Very soluble

SilicosIT
LogS: -3.55
Solubility(mg/ml): 0.068100
Solubility(mol/l): 0.000281
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.30

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.60

34250785

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

Physiochemical Properties

Formula: C5H7FNO4
Mol.Weight: 164.11
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 29.82
TPSA: 107.90

Lipophilicity

LogPo/w(iLOGP): -0.18
LogPo/w(XLOGP3): -3.46
LogPo/w(WLOGP): -3.75

LogPo/w(MLOGP):-4.45
LogPo/w(SILICOS-IT): -0.94
Consensus LogPo/w:-2.56

Water solubility

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

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

SilicosIT
LogS: 0.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.080000
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: -9.76

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: 2.14

79124125

[O-]C(=O)[C@H]1CC(=O)N(C1)c1n[nH]c2c1cccc2

Physiochemical Properties

Formula: C12H10N3O3
Mol.Weight: 244.23
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 65.57
TPSA: 89.12

Lipophilicity

LogPo/w(iLOGP): 0.73
LogPo/w(XLOGP3): 0.49
LogPo/w(WLOGP): -0.72

LogPo/w(MLOGP):1.27
LogPo/w(SILICOS-IT): 0.97
Consensus LogPo/w:0.55

Water solubility

ESOL
LogS: -1.90
Solubility(mg/ml): 3.070000
Solubility(mol/l): 0.012600
Class: Very soluble

Ali
LogS: -1.93
Solubility(mg/ml): 2.860000
Solubility(mol/l): 0.011700
Class: Very soluble

SilicosIT
LogS: -2.40
Solubility(mg/ml): 0.984000
Solubility(mol/l): 0.004030
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.44

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.48

54055024

C[C@@H](N(C(=O)NCC(C)(C)C)C)C(=O)[O-]

Physiochemical Properties

Formula: C10H19N2O3
Mol.Weight: 215.27
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 56.04
TPSA: 72.47

Lipophilicity

LogPo/w(iLOGP): 1.84
LogPo/w(XLOGP3): 1.27
LogPo/w(WLOGP): -0.19

LogPo/w(MLOGP):1.13
LogPo/w(SILICOS-IT): -0.11
Consensus LogPo/w:0.79

Water solubility

ESOL
LogS: -1.58
Solubility(mg/ml): 5.680000
Solubility(mol/l): 0.026400
Class: Very soluble

Ali
LogS: -2.39
Solubility(mg/ml): 0.875000
Solubility(mol/l): 0.004060
Class: Soluble

SilicosIT
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.092000
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42

1672630

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

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

LogPo/w(iLOGP): 0.37
LogPo/w(XLOGP3): -3.07
LogPo/w(WLOGP): -3.88

LogPo/w(MLOGP):-4.27
LogPo/w(SILICOS-IT): -1.00
Consensus LogPo/w:-2.37

Water solubility

ESOL
LogS: 1.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.37
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: -9.46

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: 2.13

4096096

[O-]C(=O)[C@@H](NC=[NH2+])CC(=O)[O-]

Physiochemical Properties

Formula: C5H7N2O4
Mol.Weight: 159.12
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.40
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 32.87
TPSA: 117.88

Lipophilicity

LogPo/w(iLOGP): -0.04
LogPo/w(XLOGP3): -1.23
LogPo/w(WLOGP): -5.38

LogPo/w(MLOGP):-3.27
LogPo/w(SILICOS-IT): -1.16
Consensus LogPo/w:-2.22

Water solubility

ESOL
LogS: 0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.900000
Class: Highly soluble

Ali
LogS: -0.75
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.178000
Class: Very soluble

SilicosIT
LogS: 0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.100000
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: -8.14

Druglikeness

Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.44

77431770

CC[C@H](N1CCN(S1(=O)=O)CCC(=O)[O-])C

Physiochemical Properties

Formula: C9H17N2O4S
Mol.Weight: 249.31
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.89
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 0
MR: 65.68
TPSA: 89.13

Lipophilicity

LogPo/w(iLOGP): 1.61
LogPo/w(XLOGP3): 0.02
LogPo/w(WLOGP): -0.89

LogPo/w(MLOGP):0.34
LogPo/w(SILICOS-IT): -0.68
Consensus LogPo/w:0.08

Water solubility

ESOL
LogS: -1.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.085400
Class: Very soluble

Ali
LogS: -1.44
Solubility(mg/ml): 8.980000
Solubility(mol/l): 0.036000
Class: Very soluble

SilicosIT
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.358000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.81

Druglikeness

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

Medicinal Chemistry

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

38015533

CCN(C(=O)CN(C(=O)C)C)CC(=O)[O-]

Physiochemical Properties

Formula: C9H15N2O4
Mol.Weight: 215.23
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 7
H-bond acceptors: 4
H-bond donors: 0
MR: 51.40
TPSA: 80.75

Lipophilicity

LogPo/w(iLOGP): 1.23
LogPo/w(XLOGP3): -0.79
LogPo/w(WLOGP): -1.94

LogPo/w(MLOGP):-0.49
LogPo/w(SILICOS-IT): -0.85
Consensus LogPo/w:-0.57

Water solubility

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

Ali
LogS: -0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.374000
Class: Very soluble

SilicosIT
LogS: -0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.619000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.17

Druglikeness

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

Medicinal Chemistry

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

76135570

[NH3+][C@@H](c1scc(n1)C(=O)[O-])C(=O)[O-]

Physiochemical Properties

Formula: C6H5N2O4S
Mol.Weight: 201.18
Heavy atoms: 13
Aromatic heavy atoms:5
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 40.70
TPSA: 149.03

Lipophilicity

LogPo/w(iLOGP): 0.07
LogPo/w(XLOGP3): -2.78
LogPo/w(WLOGP): -3.78

LogPo/w(MLOGP):-5.43
LogPo/w(SILICOS-IT): 0.21
Consensus LogPo/w:-2.34

Water solubility

ESOL
LogS: 0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.780000
Class: Highly soluble

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

SilicosIT
LogS: 0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.830000
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: -9.50

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.21

71727692

[O-]C(=O)CCN([C@H](C(=O)[O-])C)C(=O)C

Physiochemical Properties

Formula: C8H11NO5
Mol.Weight: 201.18
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.62
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 0
MR: 43.33
TPSA: 100.57

Lipophilicity

LogPo/w(iLOGP): 0.79
LogPo/w(XLOGP3): -0.78
LogPo/w(WLOGP): -2.89

LogPo/w(MLOGP):-0.40
LogPo/w(SILICOS-IT): -0.81
Consensus LogPo/w:-0.82

Water solubility

ESOL
LogS: -0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.631000
Class: Very soluble

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

SilicosIT
LogS: 0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.810000
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: -8.08

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: 2.10

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

LogPo/w(iLOGP): 0.00
LogPo/w(XLOGP3): -4.52
LogPo/w(WLOGP): -5.40

LogPo/w(MLOGP):-5.57
LogPo/w(SILICOS-IT): -1.85
Consensus LogPo/w:-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

11888701

[O-]C(=O)CNS(=O)(=O)c1cccc(c1)C

Physiochemical Properties

Formula: C9H10NO4S
Mol.Weight: 228.24
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 51.94
TPSA: 94.68

Lipophilicity

LogPo/w(iLOGP): 1.05
LogPo/w(XLOGP3): 0.85
LogPo/w(WLOGP): 0.10

LogPo/w(MLOGP):-1.88
LogPo/w(SILICOS-IT): 0.12
Consensus LogPo/w:0.05

Water solubility

ESOL
LogS: -1.82
Solubility(mg/ml): 3.430000
Solubility(mol/l): 0.015000
Class: Very soluble

Ali
LogS: -2.42
Solubility(mg/ml): 0.865000
Solubility(mol/l): 0.003790
Class: Soluble

SilicosIT
LogS: -2.55
Solubility(mg/ml): 0.646000
Solubility(mol/l): 0.002830
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.09

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25

40522564

COc1ccc(cn1)NC(=O)N[C@@H](C(=O)[O-])C

Physiochemical Properties

Formula: C10H12N3O4
Mol.Weight: 238.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 57.68
TPSA: 103.38

Lipophilicity

LogPo/w(iLOGP): 1.61
LogPo/w(XLOGP3): 0.16
LogPo/w(WLOGP): -0.84

LogPo/w(MLOGP):-0.21
LogPo/w(SILICOS-IT): -0.35
Consensus LogPo/w:0.07

Water solubility

ESOL
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.052100
Class: Very soluble

Ali
LogS: -1.89
Solubility(mg/ml): 3.080000
Solubility(mol/l): 0.012900
Class: Very soluble

SilicosIT
LogS: -2.02
Solubility(mg/ml): 2.270000
Solubility(mol/l): 0.009530
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.64

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.76

895986

[O-]C(=O)[C@@H]([C@H](C(=O)[O-])C)O

Physiochemical Properties

Formula: C5H6O5
Mol.Weight: 146.10
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 26.97
TPSA: 100.49

Lipophilicity

LogPo/w(iLOGP): 0.23
LogPo/w(XLOGP3): -0.76
LogPo/w(WLOGP): -3.52

LogPo/w(MLOGP):-0.96
LogPo/w(SILICOS-IT): -1.12
Consensus LogPo/w:-1.23

Water solubility

ESOL
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.853000
Class: Very soluble

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

SilicosIT
LogS: 1.48
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: -7.73

Druglikeness

Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57

14720666

CO[C@@H]([C@@H](C(=O)[O-])O)C(=O)[O-]

Physiochemical Properties

Formula: C5H6O6
Mol.Weight: 162.10
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 28.05
TPSA: 109.72

Lipophilicity

LogPo/w(iLOGP): 0.42
LogPo/w(XLOGP3): -1.35
LogPo/w(WLOGP): -4.14

LogPo/w(MLOGP):-1.77
LogPo/w(SILICOS-IT): -1.45
Consensus LogPo/w:-1.66

Water solubility

ESOL
LogS: 0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.860000
Class: Highly soluble

Ali
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.351000
Class: Very soluble

SilicosIT
LogS: 1.73
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: -8.25

Druglikeness

Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry

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

1677332

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

Physiochemical Properties

Formula: C5H8NO4
Mol.Weight: 146.12
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 29.77
TPSA: 107.90

Lipophilicity

LogPo/w(iLOGP): 0.12
LogPo/w(XLOGP3): -3.30
LogPo/w(WLOGP): -4.27

LogPo/w(MLOGP):-4.64
LogPo/w(SILICOS-IT): -1.35
Consensus LogPo/w:-2.69

Water solubility

ESOL
LogS: 1.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 1.27
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: -9.53

Druglikeness

Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.12

20265077

[O-]C(=O)CCS(=O)(=O)N1CCCCCCC1

Physiochemical Properties

Formula: C10H18NO4S
Mol.Weight: 248.32
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.90
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 63.67
TPSA: 85.89

Lipophilicity

LogPo/w(iLOGP): 1.42
LogPo/w(XLOGP3): 0.75
LogPo/w(WLOGP): 0.42

LogPo/w(MLOGP):0.24
LogPo/w(SILICOS-IT): 0.30
Consensus LogPo/w:0.63

Water solubility

ESOL
LogS: -1.59
Solubility(mg/ml): 6.410000
Solubility(mol/l): 0.025800
Class: Very soluble

Ali
LogS: -2.13
Solubility(mg/ml): 1.830000
Solubility(mol/l): 0.007360
Class: Soluble

SilicosIT
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.052800
Class: 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: 0.56

Medicinal Chemistry

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

57537763

O=C(CCC(=O)[O-])NCc1c(C)cc(cc1C)C

Physiochemical Properties

Formula: C14H18NO3
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 68.37
TPSA: 69.23

Lipophilicity

LogPo/w(iLOGP): 1.96
LogPo/w(XLOGP3): 1.56
LogPo/w(WLOGP): 0.61

LogPo/w(MLOGP):1.98
LogPo/w(SILICOS-IT): 2.95
Consensus LogPo/w:1.81

Water solubility

ESOL
LogS: -2.21
Solubility(mg/ml): 1.520000
Solubility(mol/l): 0.006120
Class: Soluble

Ali
LogS: -2.62
Solubility(mg/ml): 0.590000
Solubility(mol/l): 0.002380
Class: Soluble

SilicosIT
LogS: -4.15
Solubility(mg/ml): 0.017500
Solubility(mol/l): 0.000070
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: -6.71

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.61

4533721

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

LogPo/w(iLOGP): -0.26
LogPo/w(XLOGP3): -4.52
LogPo/w(WLOGP): -5.40

LogPo/w(MLOGP):-5.57
LogPo/w(SILICOS-IT): -1.85
Consensus LogPo/w:-3.52

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

895030

[O-]C(=O)CCC(=O)[O-]

Physiochemical Properties

Formula: C4H4O4
Mol.Weight: 116.07
Heavy atoms: 8
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 21.00
TPSA: 80.26

Lipophilicity

LogPo/w(iLOGP): 0.34
LogPo/w(XLOGP3): -0.59
LogPo/w(WLOGP): -2.73

LogPo/w(MLOGP):-0.54
LogPo/w(SILICOS-IT): -0.63
Consensus LogPo/w:-0.83

Water solubility

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

Ali
LogS: -0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.237000
Class: Very soluble

SilicosIT
LogS: 0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.110000
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: -7.43

Druglikeness

Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.23

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

LogPo/w(iLOGP): 0.02
LogPo/w(XLOGP3): -4.52
LogPo/w(WLOGP): -5.40

LogPo/w(MLOGP):-5.57
LogPo/w(SILICOS-IT): -1.85
Consensus LogPo/w:-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

19833395

N#CCCN(C(=O)CCC(=O)[O-])C

Physiochemical Properties

Formula: C8H11N2O3
Mol.Weight: 183.18
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.62
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 0
MR: 43.24
TPSA: 84.23

Lipophilicity

LogPo/w(iLOGP): 0.91
LogPo/w(XLOGP3): -1.16
LogPo/w(WLOGP): -1.11

LogPo/w(MLOGP):-0.40
LogPo/w(SILICOS-IT): -0.14
Consensus LogPo/w:-0.38

Water solubility

ESOL
LogS: 0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.420000
Class: Highly soluble

Ali
LogS: -0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.765000
Class: Very soluble

SilicosIT
LogS: -0.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.233000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.24

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.65

5600795

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

Physiochemical Properties

Formula: C6H8NO4
Mol.Weight: 158.13
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 34.11
TPSA: 107.90

Lipophilicity

LogPo/w(iLOGP): 0.40
LogPo/w(XLOGP3): -2.83
LogPo/w(WLOGP): -3.96

LogPo/w(MLOGP):-4.36
LogPo/w(SILICOS-IT): -0.99
Consensus LogPo/w:-2.35

Water solubility

ESOL
LogS: 1.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

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

SilicosIT
LogS: 0.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.980000
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: -9.27

Druglikeness

Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.25

40530376

CC[C@@H](N(C(=O)NC)CC(=O)[O-])C

Physiochemical Properties

Formula: C8H15N2O3
Mol.Weight: 187.22
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 46.69
TPSA: 72.47

Lipophilicity

LogPo/w(iLOGP): 1.50
LogPo/w(XLOGP3): 0.47
LogPo/w(WLOGP): -0.82

LogPo/w(MLOGP):0.51
LogPo/w(SILICOS-IT): -0.60
Consensus LogPo/w:0.21

Water solubility

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

Ali
LogS: -1.56
Solubility(mg/ml): 5.150000
Solubility(mol/l): 0.027500
Class: Very soluble

SilicosIT
LogS: -0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.244000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.11

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17

82549117

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

LogPo/w(iLOGP): 1.35
LogPo/w(XLOGP3): -2.59
LogPo/w(WLOGP): -1.81

LogPo/w(MLOGP):-3.62
LogPo/w(SILICOS-IT): 0.09
Consensus LogPo/w:-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: 2.09

76170799

C[NH2+][C@@H](C(=O)[O-])Cc1nnc2n1CCN(C2)C

Physiochemical Properties

Formula: C10H17N5O2
Mol.Weight: 239.27
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.70
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 63.84
TPSA: 90.69

Lipophilicity

LogPo/w(iLOGP): 1.04
LogPo/w(XLOGP3): -3.78
LogPo/w(WLOGP): -3.95

LogPo/w(MLOGP):-4.29
LogPo/w(SILICOS-IT): -0.79
Consensus LogPo/w:-2.36

Water solubility

ESOL
LogS: 1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.137000
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: -10.44

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.45

896091

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

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

LogPo/w(iLOGP): 0.44
LogPo/w(XLOGP3): -2.94
LogPo/w(WLOGP): -3.88

LogPo/w(MLOGP):-4.27
LogPo/w(SILICOS-IT): -1.00
Consensus LogPo/w:-2.33

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: 2.13

19508274

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

Physiochemical Properties

Formula: C8H13N2O3
Mol.Weight: 185.20
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 46.12
TPSA: 81.26

Lipophilicity

LogPo/w(iLOGP): 1.32
LogPo/w(XLOGP3): 0.63
LogPo/w(WLOGP): -1.00

LogPo/w(MLOGP):0.41
LogPo/w(SILICOS-IT): -0.32
Consensus LogPo/w:0.21

Water solubility

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

Ali
LogS: -1.91
Solubility(mg/ml): 2.270000
Solubility(mol/l): 0.012300
Class: Very soluble

SilicosIT
LogS: -0.98
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.104000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.98

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.42

36809207

[O-]C(=O)c1ccoc1CN1CCCS1(=O)=O

Physiochemical Properties

Formula: C9H10NO5S
Mol.Weight: 244.24
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.44
Rotatable bonds: 3
H-bond acceptors: 6
H-bond donors: 0
MR: 56.77
TPSA: 99.03

Lipophilicity

LogPo/w(iLOGP): 1.03
LogPo/w(XLOGP3): -0.24
LogPo/w(WLOGP): -0.27

LogPo/w(MLOGP):-0.83
LogPo/w(SILICOS-IT): 0.14
Consensus LogPo/w:-0.04

Water solubility

ESOL
LogS: -1.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.058000
Class: Very soluble

Ali
LogS: -1.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.041500
Class: Very soluble

SilicosIT
LogS: -1.49
Solubility(mg/ml): 7.940000
Solubility(mol/l): 0.032500
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.96

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.79

61171352

CN(C(C(=O)[O-])(C)C)c1ccc(nn1)Cl

Physiochemical Properties

Formula: C9H11ClN3O2
Mol.Weight: 228.66
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.44
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 55.54
TPSA: 69.15

Lipophilicity

LogPo/w(iLOGP): 1.70
LogPo/w(XLOGP3): 1.45
LogPo/w(WLOGP): 0.09

LogPo/w(MLOGP):1.09
LogPo/w(SILICOS-IT): 0.68
Consensus LogPo/w:1.00

Water solubility

ESOL
LogS: -2.27
Solubility(mg/ml): 1.230000
Solubility(mol/l): 0.005380
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.710000
Solubility(mol/l): 0.003100
Class: Soluble

SilicosIT
LogS: -2.20
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.006350
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.67

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24

2036243

[O-]C(=O)[C@H](C(C(=O)[O-])(C)C)C

Physiochemical Properties

Formula: C7H10O4
Mol.Weight: 158.15
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 35.16
TPSA: 80.26

Lipophilicity

LogPo/w(iLOGP): 0.72
LogPo/w(XLOGP3): 0.72
LogPo/w(WLOGP): -1.85

LogPo/w(MLOGP):0.60
LogPo/w(SILICOS-IT): -0.02
Consensus LogPo/w:0.03

Water solubility

ESOL
LogS: -1.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.083900
Class: Very soluble

Ali
LogS: -1.98
Solubility(mg/ml): 1.640000
Solubility(mol/l): 0.010400
Class: Very soluble

SilicosIT
LogS: 0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.330000
Class: Soluble

Phyarmacokinetics

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

Druglikeness

Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry

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

895297

O[C@H]([C@@H](C(=O)[O-])O)C(=O)[O-]

Physiochemical Properties

Formula: C4H4O6
Mol.Weight: 148.07
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 6
H-bond donors: 2
MR: 23.32
TPSA: 120.72

Lipophilicity

LogPo/w(iLOGP): 0.34
LogPo/w(XLOGP3): -1.88
LogPo/w(WLOGP): -4.79

LogPo/w(MLOGP):-2.18
LogPo/w(SILICOS-IT): -1.88
Consensus LogPo/w:-2.08

Water solubility

ESOL
LogS: 0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.210000
Class: Highly soluble

Ali
LogS: -0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.732000
Class: Very soluble

SilicosIT
LogS: 2.44
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: -8.54

Druglikeness

Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51

153317

O=C(N[C@H]1CCCCNC1=O)CCC(=O)[O-]

Physiochemical Properties

Formula: C10H15N2O4
Mol.Weight: 227.24
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.70
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 57.82
TPSA: 98.33

Lipophilicity

LogPo/w(iLOGP): 1.23
LogPo/w(XLOGP3): -0.80
LogPo/w(WLOGP): -2.08

LogPo/w(MLOGP):-0.58
LogPo/w(SILICOS-IT): 0.19
Consensus LogPo/w:-0.41

Water solubility

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

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

SilicosIT
LogS: -1.45
Solubility(mg/ml): 8.080000
Solubility(mol/l): 0.035600
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.25

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33

57956592

[O-]C(=O)CCc1noc(c1)c1ccc(c(c1)C)F

Physiochemical Properties

Formula: C13H11FNO3
Mol.Weight: 248.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 61.27
TPSA: 66.16

Lipophilicity

LogPo/w(iLOGP): 1.88
LogPo/w(XLOGP3): 2.29
LogPo/w(WLOGP): 1.89

LogPo/w(MLOGP):2.01
LogPo/w(SILICOS-IT): 3.37
Consensus LogPo/w:2.29

Water solubility

ESOL
LogS: -3.01
Solubility(mg/ml): 0.243000
Solubility(mol/l): 0.000977
Class: Soluble

Ali
LogS: -3.32
Solubility(mg/ml): 0.120000
Solubility(mol/l): 0.000482
Class: Soluble

SilicosIT
LogS: -4.61
Solubility(mg/ml): 0.006080
Solubility(mol/l): 0.000025
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.19

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.79

82369916

[O-]C(=O)[C@H]1CCc2n(C1)c1ccccc1n2

Physiochemical Properties

Formula: C12H11N2O2
Mol.Weight: 215.23
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 0
MR: 58.10
TPSA: 57.95

Lipophilicity

LogPo/w(iLOGP): 1.35
LogPo/w(XLOGP3): 1.33
LogPo/w(WLOGP): 0.35

LogPo/w(MLOGP):1.51
LogPo/w(SILICOS-IT): 1.27
Consensus LogPo/w:1.16

Water solubility

ESOL
LogS: -2.36
Solubility(mg/ml): 0.934000
Solubility(mol/l): 0.004340
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.530000
Solubility(mol/l): 0.007110
Class: Soluble

SilicosIT
LogS: -2.35
Solubility(mg/ml): 0.973000
Solubility(mol/l): 0.004520
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.67

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.56

43214231

CN(c1ccc(cc1)C(=O)CC(C(=O)[O-])(C)C)C

Physiochemical Properties

Formula: C14H18NO3
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 0
MR: 69.64
TPSA: 60.44

Lipophilicity

LogPo/w(iLOGP): 1.65
LogPo/w(XLOGP3): 2.09
LogPo/w(WLOGP): 1.10

LogPo/w(MLOGP):1.84
LogPo/w(SILICOS-IT): 1.92
Consensus LogPo/w:1.72

Water solubility

ESOL
LogS: -2.61
Solubility(mg/ml): 0.606000
Solubility(mol/l): 0.002440
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.255000
Solubility(mol/l): 0.001030
Class: Soluble

SilicosIT
LogS: -3.06
Solubility(mg/ml): 0.214000
Solubility(mol/l): 0.000863
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: -6.33

Druglikeness

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

Medicinal Chemistry

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

40530374

CC[C@H](N(C(=O)NC)CC(=O)[O-])C

Physiochemical Properties

Formula: C8H15N2O3
Mol.Weight: 187.22
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 46.69
TPSA: 72.47

Lipophilicity

LogPo/w(iLOGP): 1.42
LogPo/w(XLOGP3): 0.47
LogPo/w(WLOGP): -0.82

LogPo/w(MLOGP):0.51
LogPo/w(SILICOS-IT): -0.60
Consensus LogPo/w:0.19

Water solubility

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

Ali
LogS: -1.56
Solubility(mg/ml): 5.150000
Solubility(mol/l): 0.027500
Class: Very soluble

SilicosIT
LogS: -0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.244000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.11

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17

77091338

C[C@@H]1CCc2c(C1)c(CCC(=O)[O-])c(o2)C1CC1

Physiochemical Properties

Formula: C15H19O3
Mol.Weight: 247.31
Heavy atoms: 18
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 0
MR: 67.82
TPSA: 53.27

Lipophilicity

LogPo/w(iLOGP): 2.55
LogPo/w(XLOGP3): 2.80
LogPo/w(WLOGP): 1.90

LogPo/w(MLOGP):2.42
LogPo/w(SILICOS-IT): 3.87
Consensus LogPo/w:2.71

Water solubility

ESOL
LogS: -3.08
Solubility(mg/ml): 0.206000
Solubility(mol/l): 0.000834
Class: Soluble

Ali
LogS: -3.58
Solubility(mg/ml): 0.065700
Solubility(mol/l): 0.000266
Class: Soluble

SilicosIT
LogS: -3.67
Solubility(mg/ml): 0.053500
Solubility(mol/l): 0.000216
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -5.82

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.65

76170795

C[NH2+][C@@H](C(=O)[O-])Cc1nnc2n1CC[NH2+]C2

Physiochemical Properties

Formula: C9H16N5O2
Mol.Weight: 226.26
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 59.90
TPSA: 104.06

Lipophilicity

LogPo/w(iLOGP): 1.29
LogPo/w(XLOGP3): -4.25
LogPo/w(WLOGP): -5.32

LogPo/w(MLOGP):-8.28
LogPo/w(SILICOS-IT): -0.69
Consensus LogPo/w:-3.45

Water solubility

ESOL
LogS: 1.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.064100
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: 3.37

895793

[NH3+]C(CC(=O)[O-])CC(=O)[O-]

Physiochemical Properties

Formula: C5H8NO4
Mol.Weight: 146.12
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 29.77
TPSA: 107.90

Lipophilicity

LogPo/w(iLOGP): 0.22
LogPo/w(XLOGP3): -3.93
LogPo/w(WLOGP): -4.12

LogPo/w(MLOGP):-4.64
LogPo/w(SILICOS-IT): -1.19
Consensus LogPo/w:-2.73

Water solubility

ESOL
LogS: 1.99
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: 0.89
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.830000
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: -9.98

Druglikeness

Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.27

18682828

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

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: 34.62
TPSA: 107.90

Lipophilicity

LogPo/w(iLOGP): 0.65
LogPo/w(XLOGP3): -3.15
LogPo/w(WLOGP): -3.73

LogPo/w(MLOGP):-4.27
LogPo/w(SILICOS-IT): -0.98
Consensus LogPo/w:-2.30

Water solubility

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

Ali
LogS: 1.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.140000
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: -9.51

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: 1.95

61173900

NC(=O)CN(C(=O)N(C(C(=O)[O-])(C)C)C)C

Physiochemical Properties

Formula: C9H16N3O4
Mol.Weight: 230.24
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 54.53
TPSA: 106.77

Lipophilicity

LogPo/w(iLOGP): 1.37
LogPo/w(XLOGP3): -1.14
LogPo/w(WLOGP): -2.02

LogPo/w(MLOGP):-0.48
LogPo/w(SILICOS-IT): -1.95
Consensus LogPo/w:-0.84

Water solubility

ESOL
LogS: -0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.703000
Class: Very soluble

Ali
LogS: -0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.245000
Class: Very soluble

SilicosIT
LogS: 0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.340000
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

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

2840679

[O-]C(=O)CNS(=O)(=O)c1ccc(cc1C)C

Physiochemical Properties

Formula: C10H12NO4S
Mol.Weight: 242.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 56.91
TPSA: 94.68

Lipophilicity

LogPo/w(iLOGP): 1.29
LogPo/w(XLOGP3): 1.21
LogPo/w(WLOGP): 0.41

LogPo/w(MLOGP):-1.58
LogPo/w(SILICOS-IT): 0.62
Consensus LogPo/w:0.39

Water solubility

ESOL
LogS: -2.12
Solubility(mg/ml): 1.850000
Solubility(mol/l): 0.007620
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.388000
Solubility(mol/l): 0.001600
Class: Soluble

SilicosIT
LogS: -2.93
Solubility(mg/ml): 0.282000
Solubility(mol/l): 0.001160
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.92

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.37

83323578

N[C@H](NS(=O)(=O)c1ccccc1)CC(=O)[O-]

Physiochemical Properties

Formula: C9H11N2O4S
Mol.Weight: 243.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 2
MR: 54.49
TPSA: 120.70

Lipophilicity

LogPo/w(iLOGP): 0.57
LogPo/w(XLOGP3): -2.67
LogPo/w(WLOGP): -0.53

LogPo/w(MLOGP):-0.07
LogPo/w(SILICOS-IT): -0.99
Consensus LogPo/w:-0.74

Water solubility

ESOL
LogS: 0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.430000
Class: Highly soluble

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

SilicosIT
LogS: -1.85
Solubility(mg/ml): 3.440000
Solubility(mol/l): 0.014200
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.68

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.76

77368513

[O-]C(=O)CCN1CCN(S1(=O)=O)C1CC1

Physiochemical Properties

Formula: C8H13N2O4S
Mol.Weight: 233.26
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.88
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 0
MR: 58.76
TPSA: 89.13

Lipophilicity

LogPo/w(iLOGP): 1.45
LogPo/w(XLOGP3): -0.75
LogPo/w(WLOGP): -1.59

LogPo/w(MLOGP):0.02
LogPo/w(SILICOS-IT): -1.03
Consensus LogPo/w:-0.38

Water solubility

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

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

SilicosIT
LogS: 0.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.510000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.26

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.93

49668716

O=C(N[C@H](C(=O)[O-])C)NCc1ccc(c(c1)C)C

Physiochemical Properties

Formula: C13H17N2O3
Mol.Weight: 249.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 66.59
TPSA: 81.26

Lipophilicity

LogPo/w(iLOGP): 1.75
LogPo/w(XLOGP3): 1.59
LogPo/w(WLOGP): 0.09

LogPo/w(MLOGP):1.70
LogPo/w(SILICOS-IT): 1.50
Consensus LogPo/w:1.33

Water solubility

ESOL
LogS: -2.24
Solubility(mg/ml): 1.440000
Solubility(mol/l): 0.005780
Class: Soluble

Ali
LogS: -2.91
Solubility(mg/ml): 0.308000
Solubility(mol/l): 0.001240
Class: Soluble

SilicosIT
LogS: -3.44
Solubility(mg/ml): 0.089700
Solubility(mol/l): 0.000360
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26

96983769

[O-]C(=O)CCc1noc(n1)Cc1ccc(cc1)C

Physiochemical Properties

Formula: C13H13N2O3
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 63.13
TPSA: 79.05

Lipophilicity

LogPo/w(iLOGP): 2.24
LogPo/w(XLOGP3): 2.25
LogPo/w(WLOGP): 0.65

LogPo/w(MLOGP):1.19
LogPo/w(SILICOS-IT): 2.78
Consensus LogPo/w:1.82

Water solubility

ESOL
LogS: -2.90
Solubility(mg/ml): 0.309000
Solubility(mol/l): 0.001260
Class: Soluble

Ali
LogS: -3.55
Solubility(mg/ml): 0.069700
Solubility(mol/l): 0.000284
Class: Soluble

SilicosIT
LogS: -4.37
Solubility(mg/ml): 0.010600
Solubility(mol/l): 0.000043
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.20

Druglikeness

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

Medicinal Chemistry

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

74400

[O-]C(=O)CNS(=O)(=O)c1ccccc1F

Physiochemical Properties

Formula: C8H7FNO4S
Mol.Weight: 232.21
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.12
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 46.93
TPSA: 94.68

Lipophilicity

LogPo/w(iLOGP): 0.64
LogPo/w(XLOGP3): 0.58
LogPo/w(WLOGP): 0.35

LogPo/w(MLOGP):-1.77
LogPo/w(SILICOS-IT): 0.10
Consensus LogPo/w:-0.02

Water solubility

ESOL
LogS: -1.68
Solubility(mg/ml): 4.880000
Solubility(mol/l): 0.021000
Class: Very soluble

Ali
LogS: -2.14
Solubility(mg/ml): 1.680000
Solubility(mol/l): 0.007220
Class: Soluble

SilicosIT
LogS: -2.44
Solubility(mg/ml): 0.845000
Solubility(mol/l): 0.003640
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.30

Druglikeness

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

Medicinal Chemistry

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

22150292

C[C@H]([C@@H](C(=O)[O-])NS(=O)(=O)C)O

Physiochemical Properties

Formula: C5H10NO5S
Mol.Weight: 196.20
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 38.91
TPSA: 114.91

Lipophilicity

LogPo/w(iLOGP): -0.63
LogPo/w(XLOGP3): -1.29
LogPo/w(WLOGP): -1.88

LogPo/w(MLOGP):-4.09
LogPo/w(SILICOS-IT): -1.74
Consensus LogPo/w:-1.93

Water solubility

ESOL
LogS: 0.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.050000
Class: Highly soluble

Ali
LogS: -0.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.237000
Class: Very soluble

SilicosIT
LogS: 0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.940000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.41

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.93

83324559

[O-]C(=O)C[C@H](c1nn2c(n1)SCCC2)[NH3+]

Physiochemical Properties

Formula: C8H12N4O2S
Mol.Weight: 228.27
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.62
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 54.07
TPSA: 123.78

Lipophilicity

LogPo/w(iLOGP): 0.69
LogPo/w(XLOGP3): -2.94
LogPo/w(WLOGP): -2.13

LogPo/w(MLOGP):-3.85
LogPo/w(SILICOS-IT): -0.20
Consensus LogPo/w:-1.69

Water solubility

ESOL
LogS: 0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.530000
Class: Highly soluble

Ali
LogS: 0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.950000
Class: Highly soluble

SilicosIT
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.352000
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: -9.78

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: 3.52

4950960

[O-][S@](=O)C[C@@H](C(=O)[O-])C

Physiochemical Properties

Formula: C4H6O4S
Mol.Weight: 150.15
Heavy atoms: 9
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 29.17
TPSA: 99.47

Lipophilicity

LogPo/w(iLOGP): -0.70
LogPo/w(XLOGP3): -0.53
LogPo/w(WLOGP): -0.88

LogPo/w(MLOGP):-0.54
LogPo/w(SILICOS-IT): -1.41
Consensus LogPo/w:-0.81

Water solubility

ESOL
LogS: -0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.577000
Class: Very soluble

Ali
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.081300
Class: Very soluble

SilicosIT
LogS: 0.48
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.020000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.59

Druglikeness

Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.21

61828754

C[C@@H](Cc1nc2c([nH]1)cccn2)CC(=O)[O-]

Physiochemical Properties

Formula: C11H12N3O2
Mol.Weight: 218.23
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 57.91
TPSA: 81.70

Lipophilicity

LogPo/w(iLOGP): 0.73
LogPo/w(XLOGP3): 1.34
LogPo/w(WLOGP): 0.28

LogPo/w(MLOGP):0.80
LogPo/w(SILICOS-IT): 2.03
Consensus LogPo/w:1.04

Water solubility

ESOL
LogS: -2.19
Solubility(mg/ml): 1.410000
Solubility(mol/l): 0.006460
Class: Soluble

Ali
LogS: -2.66
Solubility(mg/ml): 0.480000
Solubility(mol/l): 0.002200
Class: Soluble

SilicosIT
LogS: -3.17
Solubility(mg/ml): 0.149000
Solubility(mol/l): 0.000684
Class: 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: 2.50

11569090

C[C@@H]1CCCN(C1)S(=O)(=O)CCC(=O)[O-]

Physiochemical Properties

Formula: C9H16NO4S
Mol.Weight: 234.29
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.89
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 58.87
TPSA: 85.89

Lipophilicity

LogPo/w(iLOGP): 1.53
LogPo/w(XLOGP3): 0.29
LogPo/w(WLOGP): -0.11

LogPo/w(MLOGP):-0.07
LogPo/w(SILICOS-IT): -0.14
Consensus LogPo/w:0.30

Water solubility

ESOL
LogS: -1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.061500
Class: Very soluble

Ali
LogS: -1.66
Solubility(mg/ml): 5.180000
Solubility(mol/l): 0.022100
Class: Very soluble

SilicosIT
LogS: -0.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.133000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.52

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.95

112209

[O-]C(=O)CNS(=O)(=O)c1ccc(c(c1)C)C

Physiochemical Properties

Formula: C10H12NO4S
Mol.Weight: 242.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 56.91
TPSA: 94.68

Lipophilicity

LogPo/w(iLOGP): 1.22
LogPo/w(XLOGP3): 1.21
LogPo/w(WLOGP): 0.41

LogPo/w(MLOGP):-1.58
LogPo/w(SILICOS-IT): 0.62
Consensus LogPo/w:0.38

Water solubility

ESOL
LogS: -2.12
Solubility(mg/ml): 1.850000
Solubility(mol/l): 0.007620
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.388000
Solubility(mol/l): 0.001600
Class: Soluble

SilicosIT
LogS: -2.93
Solubility(mg/ml): 0.282000
Solubility(mol/l): 0.001160
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.92

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39

5509086

CN(S(=O)(=O)NCCC(=O)[O-])C

Physiochemical Properties

Formula: C5H11N2O4S
Mol.Weight: 195.22
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 1
MR: 40.64
TPSA: 97.92

Lipophilicity

LogPo/w(iLOGP): 0.69
LogPo/w(XLOGP3): -1.26
LogPo/w(WLOGP): -1.40

LogPo/w(MLOGP):-0.65
LogPo/w(SILICOS-IT): -2.02
Consensus LogPo/w:-0.93

Water solubility

ESOL
LogS: 0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.180000
Class: Highly soluble

Ali
LogS: -0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.501000
Class: Very soluble

SilicosIT
LogS: -0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.698000
Class: 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: 1
Bioavalability Score: 0.56

Medicinal Chemistry

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

82552302

[O-]C(=O)CCc1[nH]nc(n1)Cc1ccc(cc1)C

Physiochemical Properties

Formula: C13H14N3O2
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 65.21
TPSA: 81.70

Lipophilicity

LogPo/w(iLOGP): 1.22
LogPo/w(XLOGP3): 2.10
LogPo/w(WLOGP): 0.39

LogPo/w(MLOGP):1.19
LogPo/w(SILICOS-IT): 2.91
Consensus LogPo/w:1.56

Water solubility

ESOL
LogS: -2.80
Solubility(mg/ml): 0.387000
Solubility(mol/l): 0.001590
Class: Soluble

Ali
LogS: -3.45
Solubility(mg/ml): 0.087500
Solubility(mol/l): 0.000358
Class: Soluble

SilicosIT
LogS: -4.36
Solubility(mg/ml): 0.010600
Solubility(mol/l): 0.000044
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.30

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.31

22211294

CCC(=O)N1C[C@@H](Oc2c1cccc2)C(=O)[O-]

Physiochemical Properties

Formula: C12H12NO4
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 62.41
TPSA: 69.67

Lipophilicity

LogPo/w(iLOGP): 1.60
LogPo/w(XLOGP3): 1.13
LogPo/w(WLOGP): -0.44

LogPo/w(MLOGP):0.76
LogPo/w(SILICOS-IT): 0.88
Consensus LogPo/w:0.79

Water solubility

ESOL
LogS: -2.07
Solubility(mg/ml): 2.010000
Solubility(mol/l): 0.008560
Class: Soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.520000
Solubility(mol/l): 0.006500
Class: Soluble

SilicosIT
LogS: -1.92
Solubility(mg/ml): 2.840000
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: -6.93

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: 2.77

38015212

CCN(C(=O)c1cc(C)ccc1O)CC(=O)[O-]

Physiochemical Properties

Formula: C12H14NO4
Mol.Weight: 236.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 60.77
TPSA: 80.67

Lipophilicity

LogPo/w(iLOGP): 1.76
LogPo/w(XLOGP3): 1.90
LogPo/w(WLOGP): -0.09

LogPo/w(MLOGP):1.15
LogPo/w(SILICOS-IT): 1.00
Consensus LogPo/w:1.15

Water solubility

ESOL
LogS: -2.43
Solubility(mg/ml): 0.872000
Solubility(mol/l): 0.003690
Class: Soluble

Ali
LogS: -3.22
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000607
Class: Soluble

SilicosIT
LogS: -2.07
Solubility(mg/ml): 2.000000
Solubility(mol/l): 0.008470
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.39

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.58

83047645

[O-]C(=O)[C@H]([NH3+])Cc1cn2c(n1)scc2C

Physiochemical Properties

Formula: C9H11N3O2S
Mol.Weight: 225.27
Heavy atoms: 15
Aromatic heavy atoms:8
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 56.41
TPSA: 113.31

Lipophilicity

LogPo/w(iLOGP): 1.28
LogPo/w(XLOGP3): -1.03
LogPo/w(WLOGP): -1.39

LogPo/w(MLOGP):-3.84
LogPo/w(SILICOS-IT): 1.07
Consensus LogPo/w:-0.78

Water solubility

ESOL
LogS: -0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.164000
Class: Very soluble

Ali
LogS: -0.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.137000
Class: Very soluble

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.41

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.16

83133354

[NH3+]C[C@@H](c1cnc2n1c(C)cs2)CC(=O)[O-]

Physiochemical Properties

Formula: C10H13N3O2S
Mol.Weight: 239.29
Heavy atoms: 16
Aromatic heavy atoms:8
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 61.22
TPSA: 113.31

Lipophilicity

LogPo/w(iLOGP): 1.47
LogPo/w(XLOGP3): -1.37
LogPo/w(WLOGP): -0.83

LogPo/w(MLOGP):-3.54
LogPo/w(SILICOS-IT): 1.42
Consensus LogPo/w:-0.57

Water solubility

ESOL
LogS: -0.57
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.271000
Class: Very soluble

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

SilicosIT
LogS: -1.62
Solubility(mg/ml): 5.710000
Solubility(mol/l): 0.023900
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.73

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.29

54309580

[O-]C(=O)[C@H](CNC(=O)c1ccc2c(c1)CCC2)C

Physiochemical Properties

Formula: C14H16NO3
Mol.Weight: 246.28
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 66.31
TPSA: 69.23

Lipophilicity

LogPo/w(iLOGP): 2.04
LogPo/w(XLOGP3): 2.10
LogPo/w(WLOGP): 0.29

LogPo/w(MLOGP):1.86
LogPo/w(SILICOS-IT): 2.46
Consensus LogPo/w:1.75

Water solubility

ESOL
LogS: -2.61
Solubility(mg/ml): 0.609000
Solubility(mol/l): 0.002470
Class: Soluble

Ali
LogS: -3.18
Solubility(mg/ml): 0.161000
Solubility(mol/l): 0.000654
Class: Soluble

SilicosIT
LogS: -3.45
Solubility(mg/ml): 0.087800
Solubility(mol/l): 0.000356
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.31

Druglikeness

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

Medicinal Chemistry

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

71547622

[O-]C(=O)CCNC(=O)Oc1cc(C)ccc1C

Physiochemical Properties

Formula: C12H14NO4
Mol.Weight: 236.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 60.51
TPSA: 78.46

Lipophilicity

LogPo/w(iLOGP): 1.44
LogPo/w(XLOGP3): 1.53
LogPo/w(WLOGP): 0.53

LogPo/w(MLOGP):1.70
LogPo/w(SILICOS-IT): 1.60
Consensus LogPo/w:1.36

Water solubility

ESOL
LogS: -2.13
Solubility(mg/ml): 1.740000
Solubility(mol/l): 0.007350
Class: Soluble

Ali
LogS: -2.79
Solubility(mg/ml): 0.386000
Solubility(mol/l): 0.001630
Class: Soluble

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.65

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09

71521162

[O-]C(=O)C[C@](c1c[nH]c2c1cccc2)(O)C

Physiochemical Properties

Formula: C12H12NO3
Mol.Weight: 218.23
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 58.56
TPSA: 76.15

Lipophilicity

LogPo/w(iLOGP): 1.23
LogPo/w(XLOGP3): 0.88
LogPo/w(WLOGP): 0.41

LogPo/w(MLOGP):0.83
LogPo/w(SILICOS-IT): 1.97
Consensus LogPo/w:1.06

Water solubility

ESOL
LogS: -1.97
Solubility(mg/ml): 2.360000
Solubility(mol/l): 0.010800
Class: Very soluble

Ali
LogS: -2.06
Solubility(mg/ml): 1.890000
Solubility(mol/l): 0.008640
Class: Soluble

SilicosIT
LogS: -2.93
Solubility(mg/ml): 0.256000
Solubility(mol/l): 0.001170
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.01

Druglikeness

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

Medicinal Chemistry

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

77431776

[O-]C(=O)CCN1CCN(S1(=O)=O)C(C)(C)C

Physiochemical Properties

Formula: C9H17N2O4S
Mol.Weight: 249.31
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.89
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 0
MR: 65.72
TPSA: 89.13

Lipophilicity

LogPo/w(iLOGP): 1.58
LogPo/w(XLOGP3): -0.32
LogPo/w(WLOGP): -0.89

LogPo/w(MLOGP):0.34
LogPo/w(SILICOS-IT): -0.83
Consensus LogPo/w:-0.02

Water solubility

ESOL
LogS: -0.92
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.120000
Class: Very soluble

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

SilicosIT
LogS: -0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.373000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.05

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: 2.63

83076059

[NH3+]C[C@@H](c1c[nH]c2c1cc(C)cc2)CC(=O)[O-]

Physiochemical Properties

Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 66.45
TPSA: 83.56

Lipophilicity

LogPo/w(iLOGP): 1.32
LogPo/w(XLOGP3): -1.26
LogPo/w(WLOGP): -0.06

LogPo/w(MLOGP):-2.58
LogPo/w(SILICOS-IT): 2.39
Consensus LogPo/w:-0.04

Water solubility

ESOL
LogS: -0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.243000
Class: Very soluble

Ali
LogS: 0.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.000000
Class: Highly soluble

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.61

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33

54054534

C[C@H](C(=O)N)NC(=O)N([C@H](C(=O)[O-])C)C

Physiochemical Properties

Formula: C8H14N3O4
Mol.Weight: 216.21
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.62
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 49.59
TPSA: 115.56

Lipophilicity

LogPo/w(iLOGP): 0.91
LogPo/w(XLOGP3): -1.11
LogPo/w(WLOGP): -2.36

LogPo/w(MLOGP):-0.79
LogPo/w(SILICOS-IT): -1.91
Consensus LogPo/w:-1.05

Water solubility

ESOL
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.822000
Class: Very soluble

Ali
LogS: -0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.149000
Class: Very soluble

SilicosIT
LogS: 0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.570000
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: -8.41

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: 2.64

39113948

[O-]C(=O)C[C@@H]1[NH2+][C@H]([O-])CNC1=O

Physiochemical Properties

Formula: C6H9N2O4
Mol.Weight: 173.15
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 42.90
TPSA: 108.90

Lipophilicity

LogPo/w(iLOGP): -0.90
LogPo/w(XLOGP3): -4.35
LogPo/w(WLOGP): -4.82

LogPo/w(MLOGP):-5.47
LogPo/w(SILICOS-IT): -1.27
Consensus LogPo/w:-3.36

Water solubility

ESOL
LogS: 1.96
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: 0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.910000
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: -10.44

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58

71564068

[O-]C(=O)CCNC(=O)Oc1ccc2c(c1)CCC2

Physiochemical Properties

Formula: C13H14NO4
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 63.20
TPSA: 78.46

Lipophilicity

LogPo/w(iLOGP): 1.96
LogPo/w(XLOGP3): 1.84
LogPo/w(WLOGP): 0.40

LogPo/w(MLOGP):1.58
LogPo/w(SILICOS-IT): 1.80
Consensus LogPo/w:1.52

Water solubility

ESOL
LogS: -2.39
Solubility(mg/ml): 1.010000
Solubility(mol/l): 0.004080
Class: Soluble

Ali
LogS: -3.11
Solubility(mg/ml): 0.193000
Solubility(mol/l): 0.000779
Class: Soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.173000
Solubility(mol/l): 0.000697
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.51

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22

20223416

C[C@H](C(=O)[O-])CS(=O)(=O)c1ccc(cc1)F

Physiochemical Properties

Formula: C10H10FO4S
Mol.Weight: 245.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 53.74
TPSA: 82.65

Lipophilicity

LogPo/w(iLOGP): 1.05
LogPo/w(XLOGP3): 1.33
LogPo/w(WLOGP): 1.49

LogPo/w(MLOGP):1.88
LogPo/w(SILICOS-IT): 1.39
Consensus LogPo/w:1.43

Water solubility

ESOL
LogS: -2.21
Solubility(mg/ml): 1.510000
Solubility(mol/l): 0.006140
Class: Soluble

Ali
LogS: -2.67
Solubility(mg/ml): 0.528000
Solubility(mol/l): 0.002150
Class: Soluble

SilicosIT
LogS: -2.82
Solubility(mg/ml): 0.369000
Solubility(mol/l): 0.001510
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.85

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.02

82613127

[O-]C(=O)CCC(=O)NCc1cc(C)c(cc1C)C

Physiochemical Properties

Formula: C14H18NO3
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 68.37
TPSA: 69.23

Lipophilicity

LogPo/w(iLOGP): 2.23
LogPo/w(XLOGP3): 1.56
LogPo/w(WLOGP): 0.61

LogPo/w(MLOGP):1.98
LogPo/w(SILICOS-IT): 2.95
Consensus LogPo/w:1.87

Water solubility

ESOL
LogS: -2.21
Solubility(mg/ml): 1.520000
Solubility(mol/l): 0.006120
Class: Soluble

Ali
LogS: -2.62
Solubility(mg/ml): 0.590000
Solubility(mol/l): 0.002380
Class: Soluble

SilicosIT
LogS: -4.15
Solubility(mg/ml): 0.017500
Solubility(mol/l): 0.000070
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: -6.71

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.65

83011431

[O-]C(=O)[C@H]1Cc2cc(CC)ccc2N(C1)C

Physiochemical Properties

Formula: C13H16NO2
Mol.Weight: 218.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 0
MR: 65.65
TPSA: 43.37

Lipophilicity

LogPo/w(iLOGP): 1.69
LogPo/w(XLOGP3): 2.41
LogPo/w(WLOGP): 0.23

LogPo/w(MLOGP):2.13
LogPo/w(SILICOS-IT): 2.08
Consensus LogPo/w:1.71

Water solubility

ESOL
LogS: -2.86
Solubility(mg/ml): 0.303000
Solubility(mol/l): 0.001390
Class: Soluble

Ali
LogS: -2.96
Solubility(mg/ml): 0.238000
Solubility(mol/l): 0.001090
Class: Soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.279000
Solubility(mol/l): 0.001280
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -5.92

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34

19476529

C[C@@H]([C@H](C(=O)[O-])NS(=O)(=O)N)O

Physiochemical Properties

Formula: C4H9N2O5S
Mol.Weight: 197.19
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 3
MR: 36.81
TPSA: 140.93

Lipophilicity

LogPo/w(iLOGP): -0.72
LogPo/w(XLOGP3): -1.97
LogPo/w(WLOGP): -2.64

LogPo/w(MLOGP):-4.08
LogPo/w(SILICOS-IT): -2.69
Consensus LogPo/w:-2.42

Water solubility

ESOL
LogS: 0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.770000
Class: Highly soluble

Ali
LogS: -0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.342000
Class: Very soluble

SilicosIT
LogS: 1.21
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: -8.90

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.07

11888689

CCc1ccc(s1)S(=O)(=O)NCC(=O)[O-]

Physiochemical Properties

Formula: C8H10NO4S2
Mol.Weight: 248.30
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 54.62
TPSA: 122.92

Lipophilicity

LogPo/w(iLOGP): 1.22
LogPo/w(XLOGP3): 1.33
LogPo/w(WLOGP): 0.42

LogPo/w(MLOGP):-2.55
LogPo/w(SILICOS-IT): 1.17
Consensus LogPo/w:0.32

Water solubility

ESOL
LogS: -2.13
Solubility(mg/ml): 1.820000
Solubility(mol/l): 0.007340
Class: Soluble

Ali
LogS: -3.51
Solubility(mg/ml): 0.076300
Solubility(mol/l): 0.000307
Class: Soluble

SilicosIT
LogS: -2.22
Solubility(mg/ml): 1.500000
Solubility(mol/l): 0.006030
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.87

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.95

19983641

C[C@@H]1CCCN(C1)S(=O)(=O)C[C@H](C(=O)[O-])C

Physiochemical Properties

Formula: C10H18NO4S
Mol.Weight: 248.32
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.90
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 63.67
TPSA: 85.89

Lipophilicity

LogPo/w(iLOGP): 1.44
LogPo/w(XLOGP3): 0.86
LogPo/w(WLOGP): 0.13

LogPo/w(MLOGP):0.24
LogPo/w(SILICOS-IT): 0.06
Consensus LogPo/w:0.54

Water solubility

ESOL
LogS: -1.66
Solubility(mg/ml): 5.470000
Solubility(mol/l): 0.022000
Class: Very soluble

Ali
LogS: -2.25
Solubility(mg/ml): 1.410000
Solubility(mol/l): 0.005660
Class: Soluble

SilicosIT
LogS: -0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.124000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.20

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.31

61172530

NC(=O)CNC(=O)N(C(C(=O)[O-])(C)C)C

Physiochemical Properties

Formula: C8H14N3O4
Mol.Weight: 216.21
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.62
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 49.63
TPSA: 115.56

Lipophilicity

LogPo/w(iLOGP): 0.77
LogPo/w(XLOGP3): -1.32
LogPo/w(WLOGP): -2.36

LogPo/w(MLOGP):-0.79
LogPo/w(SILICOS-IT): -1.89
Consensus LogPo/w:-1.12

Water solubility

ESOL
LogS: 0.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.110000
Class: Highly soluble

Ali
LogS: -0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.246000
Class: Very soluble

SilicosIT
LogS: 0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.570000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.56

Druglikeness

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

Medicinal Chemistry

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

83022423

[O-]C(=O)[C@H]1C(=O)NC[C@H]1c1cnc(nc1)C

Physiochemical Properties

Formula: C10H10N3O3
Mol.Weight: 220.20
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 1
MR: 55.82
TPSA: 95.01

Lipophilicity

LogPo/w(iLOGP): 0.77
LogPo/w(XLOGP3): 0.03
LogPo/w(WLOGP): -2.02

LogPo/w(MLOGP):-0.75
LogPo/w(SILICOS-IT): 0.52
Consensus LogPo/w:-0.29

Water solubility

ESOL
LogS: -1.37
Solubility(mg/ml): 9.400000
Solubility(mol/l): 0.042700
Class: Very soluble

Ali
LogS: -1.58
Solubility(mg/ml): 5.820000
Solubility(mol/l): 0.026500
Class: Very soluble

SilicosIT
LogS: -2.01
Solubility(mg/ml): 2.150000
Solubility(mol/l): 0.009770
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.62

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.65

71722278

C#CCN(c1ccc(cc1F)F)CCC(=O)[O-]

Physiochemical Properties

Formula: C12H10F2NO2
Mol.Weight: 238.21
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 0
MR: 57.78
TPSA: 43.37

Lipophilicity

LogPo/w(iLOGP): 2.16
LogPo/w(XLOGP3): 1.86
LogPo/w(WLOGP): 1.46

LogPo/w(MLOGP):2.97
LogPo/w(SILICOS-IT): 2.48
Consensus LogPo/w:2.19

Water solubility

ESOL
LogS: -2.42
Solubility(mg/ml): 0.906000
Solubility(mol/l): 0.003800
Class: Soluble

Ali
LogS: -2.39
Solubility(mg/ml): 0.966000
Solubility(mol/l): 0.004050
Class: Soluble

SilicosIT
LogS: -2.97
Solubility(mg/ml): 0.255000
Solubility(mol/l): 0.001070
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: -6.43

Druglikeness

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

Medicinal Chemistry

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

96894072

[O-]C(=O)C[C@H](c1cn2c(n1)SCCCC2)O

Physiochemical Properties

Formula: C10H13N2O3S
Mol.Weight: 241.29
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 58.28
TPSA: 103.48

Lipophilicity

LogPo/w(iLOGP): 1.80
LogPo/w(XLOGP3): -0.04
LogPo/w(WLOGP): -0.38

LogPo/w(MLOGP):0.05
LogPo/w(SILICOS-IT): 0.76
Consensus LogPo/w:0.44

Water solubility

ESOL
LogS: -1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.045300
Class: Very soluble

Ali
LogS: -1.68
Solubility(mg/ml): 5.010000
Solubility(mol/l): 0.020800
Class: Very soluble

SilicosIT
LogS: -0.89
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.129000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.80

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.44

40955745

[O-]C(=O)C[C@H]([S@](=O)c1ccc(c(c1)C)C)C

Physiochemical Properties

Formula: C12H15O3S
Mol.Weight: 239.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 0
MR: 63.03
TPSA: 76.41

Lipophilicity

LogPo/w(iLOGP): 1.93
LogPo/w(XLOGP3): 1.61
LogPo/w(WLOGP): 1.81

LogPo/w(MLOGP):2.16
LogPo/w(SILICOS-IT): 1.88
Consensus LogPo/w:1.88

Water solubility

ESOL
LogS: -2.35
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004450
Class: Soluble

Ali
LogS: -2.83
Solubility(mg/ml): 0.357000
Solubility(mol/l): 0.001490
Class: Soluble

SilicosIT
LogS: -3.41
Solubility(mg/ml): 0.092900
Solubility(mol/l): 0.000388
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.62

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.29

34112301

O[C@H](C(=O)[O-])C[C@@H](C(=O)[O-])O

Physiochemical Properties

Formula: C5H6O6
Mol.Weight: 162.10
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 28.13
TPSA: 120.72

Lipophilicity

LogPo/w(iLOGP): -0.32
LogPo/w(XLOGP3): -1.53
LogPo/w(WLOGP): -4.40

LogPo/w(MLOGP):-1.77
LogPo/w(SILICOS-IT): -1.60
Consensus LogPo/w:-1.93

Water solubility

ESOL
LogS: 0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.410000
Class: Highly soluble

Ali
LogS: -0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.317000
Class: Very soluble

SilicosIT
LogS: 2.03
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: -8.38

Druglikeness

Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.65

14720662

CO[C@@H]([C@H](C(=O)[O-])O)C(=O)[O-]

Physiochemical Properties

Formula: C5H6O6
Mol.Weight: 162.10
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 28.05
TPSA: 109.72

Lipophilicity

LogPo/w(iLOGP): -0.29
LogPo/w(XLOGP3): -1.35
LogPo/w(WLOGP): -4.14

LogPo/w(MLOGP):-1.77
LogPo/w(SILICOS-IT): -1.45
Consensus LogPo/w:-1.80

Water solubility

ESOL
LogS: 0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.860000
Class: Highly soluble

Ali
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.351000
Class: Very soluble

SilicosIT
LogS: 1.73
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: -8.25

Druglikeness

Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry

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

1731782

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

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

LogPo/w(iLOGP): 0.24
LogPo/w(XLOGP3): -4.12
LogPo/w(WLOGP): -5.01

LogPo/w(MLOGP):-5.22
LogPo/w(SILICOS-IT): -1.67
Consensus LogPo/w:-3.15

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: 2.60

71727691

[O-]C(=O)CCN(C(=O)C)CC(=O)[O-]

Physiochemical Properties

Formula: C7H9NO5
Mol.Weight: 187.15
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.57
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 0
MR: 38.52
TPSA: 100.57

Lipophilicity

LogPo/w(iLOGP): 0.65
LogPo/w(XLOGP3): -1.18
LogPo/w(WLOGP): -3.28

LogPo/w(MLOGP):-0.73
LogPo/w(SILICOS-IT): -1.02
Consensus LogPo/w:-1.11

Water solubility

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

Ali
LogS: -0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.364000
Class: Very soluble

SilicosIT
LogS: 0.48
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.040000
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: -8.28

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.55

75855548

[O-]C(=O)C[C@@H](c1sc2c(n1)c(O)ccc2)C

Physiochemical Properties

Formula: C11H10NO3S
Mol.Weight: 236.27
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 60.86
TPSA: 101.49

Lipophilicity

LogPo/w(iLOGP): 1.70
LogPo/w(XLOGP3): 2.15
LogPo/w(WLOGP): 1.25

LogPo/w(MLOGP):1.09
LogPo/w(SILICOS-IT): 2.84
Consensus LogPo/w:1.81

Water solubility

ESOL
LogS: -2.88
Solubility(mg/ml): 0.313000
Solubility(mol/l): 0.001330
Class: Soluble

Ali
LogS: -3.91
Solubility(mg/ml): 0.028800
Solubility(mol/l): 0.000122
Class: Soluble

SilicosIT
LogS: -2.62
Solubility(mg/ml): 0.572000
Solubility(mol/l): 0.002420
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.21

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.95

71547625

[O-]C(=O)CCNC(=O)Oc1ccc(c(c1)C)C

Physiochemical Properties

Formula: C12H14NO4
Mol.Weight: 236.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 60.51
TPSA: 78.46

Lipophilicity

LogPo/w(iLOGP): 1.82
LogPo/w(XLOGP3): 1.59
LogPo/w(WLOGP): 0.53

LogPo/w(MLOGP):1.70
LogPo/w(SILICOS-IT): 1.60
Consensus LogPo/w:1.45

Water solubility

ESOL
LogS: -2.17
Solubility(mg/ml): 1.590000
Solubility(mol/l): 0.006740
Class: Soluble

Ali
LogS: -2.85
Solubility(mg/ml): 0.335000
Solubility(mol/l): 0.001420
Class: Soluble

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.61

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.07

82554454

[O-]C(=O)CCc1[nH]nc(n1)Cc1ccccc1F

Physiochemical Properties

Formula: C12H11FN3O2
Mol.Weight: 248.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 60.20
TPSA: 81.70

Lipophilicity

LogPo/w(iLOGP): 1.20
LogPo/w(XLOGP3): 1.84
LogPo/w(WLOGP): 0.64

LogPo/w(MLOGP):1.32
LogPo/w(SILICOS-IT): 2.84
Consensus LogPo/w:1.57

Water solubility

ESOL
LogS: -2.66
Solubility(mg/ml): 0.542000
Solubility(mol/l): 0.002190
Class: Soluble

Ali
LogS: -3.18
Solubility(mg/ml): 0.165000
Solubility(mol/l): 0.000666
Class: Soluble

SilicosIT
LogS: -4.25
Solubility(mg/ml): 0.013900
Solubility(mol/l): 0.000056
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.51

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35

96964996

[O-]C(=O)C[C@@H](c1c[nH]c2c1cc(C)cc2)[NH+](C)C

Physiochemical Properties

Formula: C14H18N2O2
Mol.Weight: 246.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 71.44
TPSA: 60.36

Lipophilicity

LogPo/w(iLOGP): 1.85
LogPo/w(XLOGP3): -0.50
LogPo/w(WLOGP): -0.52

LogPo/w(MLOGP):-2.31
LogPo/w(SILICOS-IT): 2.40
Consensus LogPo/w:0.18

Water solubility

ESOL
LogS: -1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.069500
Class: Very soluble

Ali
LogS: -0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.501000
Class: Very soluble

SilicosIT
LogS: -3.61
Solubility(mg/ml): 0.059900
Solubility(mol/l): 0.000243
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -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: 2.48

12153037

CO[C@H]([C@@H](C(=O)[O-])OC)C(=O)[O-]

Physiochemical Properties

Formula: C6H8O6
Mol.Weight: 176.12
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 0
MR: 32.79
TPSA: 98.72

Lipophilicity

LogPo/w(iLOGP): 0.62
LogPo/w(XLOGP3): -0.81
LogPo/w(WLOGP): -3.48

LogPo/w(MLOGP):-1.40
LogPo/w(SILICOS-IT): -0.97
Consensus LogPo/w:-1.21

Water solubility

ESOL
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.810000
Class: Very soluble

Ali
LogS: -0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.165000
Class: Very soluble

SilicosIT
LogS: 1.02
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: -7.95

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.85

82418611

[O-]C(=O)CCc1cnc(s1)N1CCCC1

Physiochemical Properties

Formula: C10H13N2O2S
Mol.Weight: 225.29
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 0
MR: 61.17
TPSA: 84.50

Lipophilicity

LogPo/w(iLOGP): 1.82
LogPo/w(XLOGP3): 1.69
LogPo/w(WLOGP): 0.04

LogPo/w(MLOGP):0.88
LogPo/w(SILICOS-IT): 2.49
Consensus LogPo/w:1.39

Water solubility

ESOL
LogS: -2.28
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.005200
Class: Soluble

Ali
LogS: -3.08
Solubility(mg/ml): 0.188000
Solubility(mol/l): 0.000833
Class: Soluble

SilicosIT
LogS: -1.93
Solubility(mg/ml): 2.650000
Solubility(mol/l): 0.011700
Class: 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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

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

83047694

[O-]C(=O)C[C@@H]([NH3+])c1cn2c(n1)sc(c2)C

Physiochemical Properties

Formula: C9H11N3O2S
Mol.Weight: 225.27
Heavy atoms: 15
Aromatic heavy atoms:8
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 56.41
TPSA: 113.31

Lipophilicity

LogPo/w(iLOGP): 1.42
LogPo/w(XLOGP3): -1.59
LogPo/w(WLOGP): -1.20

LogPo/w(MLOGP):-3.84
LogPo/w(SILICOS-IT): 1.07
Consensus LogPo/w:-0.83

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.80

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.17

83365489

[O-]C(=O)C[C@H](C(=O)NCc1ccccc1O)[NH3+]

Physiochemical Properties

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

Lipophilicity

LogPo/w(iLOGP): 0.65
LogPo/w(XLOGP3): -2.43
LogPo/w(WLOGP): -2.39

LogPo/w(MLOGP):-3.89
LogPo/w(SILICOS-IT): -0.06
Consensus LogPo/w:-1.62

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.48

Druglikeness

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

Medicinal Chemistry

PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01

82895291

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

Physiochemical Properties

Formula: C8H9N3O3
Mol.Weight: 195.18
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.38
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 3
MR: 48.31
TPSA: 99.16

Lipophilicity

LogPo/w(iLOGP): 0.15
LogPo/w(XLOGP3): -0.48
LogPo/w(WLOGP): -2.97

LogPo/w(MLOGP):-1.33
LogPo/w(SILICOS-IT): 0.16
Consensus LogPo/w:-0.90

Water solubility

ESOL
LogS: -0.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.132000
Class: Very soluble

Ali
LogS: -1.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.073200
Class: Very soluble

SilicosIT
LogS: -1.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.063000
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: -7.83

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.54

19410930

[O-]C(=O)[C@H](NC(=O)c1ccc2c(c1)CCC2)C

Physiochemical Properties

Formula: C13H14NO3
Mol.Weight: 232.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 61.51
TPSA: 69.23

Lipophilicity

LogPo/w(iLOGP): 1.74
LogPo/w(XLOGP3): 2.03
LogPo/w(WLOGP): 0.04

LogPo/w(MLOGP):1.59
LogPo/w(SILICOS-IT): 2.08
Consensus LogPo/w:1.50

Water solubility

ESOL
LogS: -2.56
Solubility(mg/ml): 0.646000
Solubility(mol/l): 0.002780
Class: Soluble

Ali
LogS: -3.11
Solubility(mg/ml): 0.180000
Solubility(mol/l): 0.000773
Class: Soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.210000
Solubility(mol/l): 0.000904
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.28

Druglikeness

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

Medicinal Chemistry

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

51394595

[O-]C(=O)[C@H]1CC[C@H](O1)CN1CCOC1=O

Physiochemical Properties

Formula: C9H12NO5
Mol.Weight: 214.20
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.78
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 0
MR: 50.55
TPSA: 78.90

Lipophilicity

LogPo/w(iLOGP): 1.09
LogPo/w(XLOGP3): -0.06
LogPo/w(WLOGP): -1.64

LogPo/w(MLOGP):-0.38
LogPo/w(SILICOS-IT): -0.04
Consensus LogPo/w:-0.21

Water solubility

ESOL
LogS: -0.93
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.117000
Class: Very soluble

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

SilicosIT
LogS: 0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.410000
Class: 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: 0.56

Medicinal Chemistry

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

83255661

O=C(NCc1ccc2c(c1)CCO2)CCC(=O)[O-]

Physiochemical Properties

Formula: C13H14NO4
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 62.81
TPSA: 78.46

Lipophilicity

LogPo/w(iLOGP): 1.76
LogPo/w(XLOGP3): 0.47
LogPo/w(WLOGP): -0.38

LogPo/w(MLOGP):0.77
LogPo/w(SILICOS-IT): 2.01
Consensus LogPo/w:0.92

Water solubility

ESOL
LogS: -1.53
Solubility(mg/ml): 7.400000
Solubility(mol/l): 0.029800
Class: Very soluble

Ali
LogS: -1.69
Solubility(mg/ml): 5.110000
Solubility(mol/l): 0.020600
Class: Very soluble

SilicosIT
LogS: -3.28
Solubility(mg/ml): 0.129000
Solubility(mol/l): 0.000521
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

22161987

[O-]C(=O)[C@H]1CN(C(=O)C1)c1ncc(s1)C

Physiochemical Properties

Formula: C9H9N2O3S
Mol.Weight: 225.24
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.44
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 0
MR: 56.56
TPSA: 101.57

Lipophilicity

LogPo/w(iLOGP): 1.38
LogPo/w(XLOGP3): 0.29
LogPo/w(WLOGP): -0.83

LogPo/w(MLOGP):0.07
LogPo/w(SILICOS-IT): 1.56
Consensus LogPo/w:0.49

Water solubility

ESOL
LogS: -1.53
Solubility(mg/ml): 6.590000
Solubility(mol/l): 0.029200
Class: Very soluble

Ali
LogS: -1.99
Solubility(mg/ml): 2.330000
Solubility(mol/l): 0.010300
Class: Very soluble

SilicosIT
LogS: -1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.068100
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.47

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.93

82656017

CN1CCN(S1(=O)=O)CCC(=O)[O-]

Physiochemical Properties

Formula: C6H11N2O4S
Mol.Weight: 207.23
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 3
H-bond acceptors: 6
H-bond donors: 0
MR: 51.26
TPSA: 89.13

Lipophilicity

LogPo/w(iLOGP): 0.97
LogPo/w(XLOGP3): -1.31
LogPo/w(WLOGP): -2.06

LogPo/w(MLOGP):-0.67
LogPo/w(SILICOS-IT): -1.50
Consensus LogPo/w:-0.91

Water solubility

ESOL
LogS: -0.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.792000
Class: Very soluble

Ali
LogS: -0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.864000
Class: Very soluble

SilicosIT
LogS: 0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.480000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.49

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34

4096031

[O-]C(=O)C[C@@H](C(=O)[O-])NC(=[NH2+])N

Physiochemical Properties

Formula: C5H8N3O4
Mol.Weight: 174.13
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.40
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 35.58
TPSA: 143.90

Lipophilicity

LogPo/w(iLOGP): -0.76
LogPo/w(XLOGP3): -1.82
LogPo/w(WLOGP): -6.09

LogPo/w(MLOGP):-3.67
LogPo/w(SILICOS-IT): -2.04
Consensus LogPo/w:-2.88

Water solubility

ESOL
LogS: 0.56
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.610000
Class: Highly soluble

Ali
LogS: -0.68
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.207000
Class: Very soluble

SilicosIT
LogS: 1.14
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: -8.65

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.59

83330846

[NH3+]C[C@@H](c1cc2c(n1C)cccc2)CC(=O)[O-]

Physiochemical Properties

Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 66.38
TPSA: 72.70

Lipophilicity

LogPo/w(iLOGP): 1.91
LogPo/w(XLOGP3): -1.21
LogPo/w(WLOGP): -0.36

LogPo/w(MLOGP):-2.58
LogPo/w(SILICOS-IT): 1.35
Consensus LogPo/w:-0.18

Water solubility

ESOL
LogS: -0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.226000
Class: Very soluble

Ali
LogS: 0.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.510000
Class: Highly soluble

SilicosIT
LogS: -2.73
Solubility(mg/ml): 0.438000
Solubility(mol/l): 0.001880
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42

82288320

O=C1C[C@@H]([C@@H](C(=O)[O-])C)c2c(O1)cccc2

Physiochemical Properties

Formula: C12H11O4
Mol.Weight: 219.21
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 0
MR: 55.04
TPSA: 66.43

Lipophilicity

LogPo/w(iLOGP): 1.43
LogPo/w(XLOGP3): 1.50
LogPo/w(WLOGP): 0.47

LogPo/w(MLOGP):1.73
LogPo/w(SILICOS-IT): 1.87
Consensus LogPo/w:1.40

Water solubility

ESOL
LogS: -2.29
Solubility(mg/ml): 1.130000
Solubility(mol/l): 0.005130
Class: Soluble

Ali
LogS: -2.50
Solubility(mg/ml): 0.689000
Solubility(mol/l): 0.003140
Class: Soluble

SilicosIT
LogS: -2.44
Solubility(mg/ml): 0.790000
Solubility(mol/l): 0.003610
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.57

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.93

22145254

[O-]C(=O)C1(CC1)S(=O)(=O)c1ccc(cc1)C

Physiochemical Properties

Formula: C11H11O4S
Mol.Weight: 239.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 56.68
TPSA: 82.65

Lipophilicity

LogPo/w(iLOGP): 1.48
LogPo/w(XLOGP3): 1.44
LogPo/w(WLOGP): 1.07

LogPo/w(MLOGP):1.37
LogPo/w(SILICOS-IT): 1.53
Consensus LogPo/w:1.38

Water solubility

ESOL
LogS: -2.31
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.004900
Class: Soluble

Ali
LogS: -2.78
Solubility(mg/ml): 0.396000
Solubility(mol/l): 0.001660
Class: Soluble

SilicosIT
LogS: -2.91
Solubility(mg/ml): 0.295000
Solubility(mol/l): 0.001230
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.74

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.20

83301976

[O-]C(=O)C[C@@H](c1cn(c2c1[nH+]ccc2)C)C

Physiochemical Properties

Formula: C12H14N2O2
Mol.Weight: 218.25
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 61.11
TPSA: 59.20

Lipophilicity

LogPo/w(iLOGP): 1.75
LogPo/w(XLOGP3): 1.11
LogPo/w(WLOGP): 0.24

LogPo/w(MLOGP):1.10
LogPo/w(SILICOS-IT): 1.65
Consensus LogPo/w:1.17

Water solubility

ESOL
LogS: -2.11
Solubility(mg/ml): 1.690000
Solubility(mol/l): 0.007750
Class: Soluble

Ali
LogS: -1.95
Solubility(mg/ml): 2.470000
Solubility(mol/l): 0.011300
Class: Very soluble

SilicosIT
LogS: -2.69
Solubility(mg/ml): 0.442000
Solubility(mol/l): 0.002020
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.84

Druglikeness

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

Medicinal Chemistry

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

37829719

[O-]C(=O)CCC(=O)N([C@H](c1ccc(cc1)C)C)C

Physiochemical Properties

Formula: C14H18NO3
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 0
MR: 68.14
TPSA: 60.44

Lipophilicity

LogPo/w(iLOGP): 2.06
LogPo/w(XLOGP3): 1.41
LogPo/w(WLOGP): 0.72

LogPo/w(MLOGP):1.98
LogPo/w(SILICOS-IT): 2.08
Consensus LogPo/w:1.65

Water solubility

ESOL
LogS: -2.12
Solubility(mg/ml): 1.890000
Solubility(mol/l): 0.007610
Class: Soluble

Ali
LogS: -2.28
Solubility(mg/ml): 1.290000
Solubility(mol/l): 0.005200
Class: Soluble

SilicosIT
LogS: -3.08
Solubility(mg/ml): 0.206000
Solubility(mol/l): 0.000830
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.81

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.95

19403679

[O-]C(=O)CCNC(=O)c1sc2c(c1)CCC2

Physiochemical Properties

Formula: C11H12NO3S
Mol.Weight: 238.28
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.45
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 59.38
TPSA: 97.47

Lipophilicity

LogPo/w(iLOGP): 1.84
LogPo/w(XLOGP3): 1.40
LogPo/w(WLOGP): 0.11

LogPo/w(MLOGP):1.08
LogPo/w(SILICOS-IT): 2.88
Consensus LogPo/w:1.46

Water solubility

ESOL
LogS: -2.10
Solubility(mg/ml): 1.890000
Solubility(mol/l): 0.007930
Class: Soluble

Ali
LogS: -3.05
Solubility(mg/ml): 0.212000
Solubility(mol/l): 0.000890
Class: Soluble

SilicosIT
LogS: -2.69
Solubility(mg/ml): 0.490000
Solubility(mol/l): 0.002060
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: -6.76

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57

38020812

CCCN(C(=O)NC(C)C)CC(=O)[O-]

Physiochemical Properties

Formula: C9H17N2O3
Mol.Weight: 201.24
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.78
Rotatable bonds: 7
H-bond acceptors: 3
H-bond donors: 1
MR: 51.49
TPSA: 72.47

Lipophilicity

LogPo/w(iLOGP): 1.55
LogPo/w(XLOGP3): 0.84
LogPo/w(WLOGP): -0.43

LogPo/w(MLOGP):0.83
LogPo/w(SILICOS-IT): -0.20
Consensus LogPo/w:0.52

Water solubility

ESOL
LogS: -1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.070000
Class: Very soluble

Ali
LogS: -1.94
Solubility(mg/ml): 2.290000
Solubility(mol/l): 0.011400
Class: Very soluble

SilicosIT
LogS: -1.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.095300
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.93

Druglikeness

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

Medicinal Chemistry

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

51749475

C[C@H]1CCN([C@@H](C1)C)C(=O)NCCCC(=O)[O-]

Physiochemical Properties

Formula: C12H21N2O3
Mol.Weight: 241.31
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 67.72
TPSA: 72.47

Lipophilicity

LogPo/w(iLOGP): 2.14
LogPo/w(XLOGP3): 1.12
LogPo/w(WLOGP): -0.03

LogPo/w(MLOGP):1.31
LogPo/w(SILICOS-IT): 0.60
Consensus LogPo/w:1.03

Water solubility

ESOL
LogS: -1.65
Solubility(mg/ml): 5.460000
Solubility(mol/l): 0.022600
Class: Very soluble

Ali
LogS: -2.24
Solubility(mg/ml): 1.400000
Solubility(mol/l): 0.005820
Class: Soluble

SilicosIT
LogS: -1.51
Solubility(mg/ml): 7.410000
Solubility(mol/l): 0.030700
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.98

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.71

38523195

[O-]C(=O)C[C@H]1C[NH2+][C@H](C1)C(=O)[O-]

Physiochemical Properties

Formula: C7H10NO4
Mol.Weight: 172.16
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 40.99
TPSA: 96.87

Lipophilicity

LogPo/w(iLOGP): 0.46
LogPo/w(XLOGP3): -2.97
LogPo/w(WLOGP): -4.55

LogPo/w(MLOGP):-4.31
LogPo/w(SILICOS-IT): -0.51
Consensus LogPo/w:-2.38

Water solubility

ESOL
LogS: 1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

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

SilicosIT
LogS: 0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.870000
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: -9.46

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22

49717381

[O-]C(=O)CCCNC(=O)N1C[C@@H]2C[C@H]1CC2

Physiochemical Properties

Formula: C11H17N2O3
Mol.Weight: 225.26
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.82
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 60.79
TPSA: 72.47

Lipophilicity

LogPo/w(iLOGP): 1.62
LogPo/w(XLOGP3): 0.35
LogPo/w(WLOGP): -0.67

LogPo/w(MLOGP):1.03
LogPo/w(SILICOS-IT): 0.27
Consensus LogPo/w:0.52

Water solubility

ESOL
LogS: -1.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.086900
Class: Very soluble

Ali
LogS: -1.44
Solubility(mg/ml): 8.250000
Solubility(mol/l): 0.036600
Class: Very soluble

SilicosIT
LogS: -1.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.097300
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.32

50564573

C[C@@H]1[C@@H](C)CCCN1S(=O)(=O)CCC(=O)[O-]

Physiochemical Properties

Formula: C10H18NO4S
Mol.Weight: 248.32
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.90
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 63.67
TPSA: 85.89

Lipophilicity

LogPo/w(iLOGP): 1.56
LogPo/w(XLOGP3): 0.72
LogPo/w(WLOGP): 0.28

LogPo/w(MLOGP):0.24
LogPo/w(SILICOS-IT): -0.06
Consensus LogPo/w:0.55

Water solubility

ESOL
LogS: -1.57
Solubility(mg/ml): 6.700000
Solubility(mol/l): 0.027000
Class: Very soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.960000
Solubility(mol/l): 0.007910
Class: Soluble

SilicosIT
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.092900
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.30

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.31

77391935

[O-]C(=O)CCC(=O)N(c1ccc(cc1F)F)C

Physiochemical Properties

Formula: C11H10F2NO3
Mol.Weight: 242.20
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 55.02
TPSA: 60.44

Lipophilicity

LogPo/w(iLOGP): 1.43
LogPo/w(XLOGP3): 0.91
LogPo/w(WLOGP): 1.30

LogPo/w(MLOGP):2.25
LogPo/w(SILICOS-IT): 1.84
Consensus LogPo/w:1.55

Water solubility

ESOL
LogS: -1.85
Solubility(mg/ml): 3.450000
Solubility(mol/l): 0.014300
Class: Very soluble

Ali
LogS: -1.76
Solubility(mg/ml): 4.160000
Solubility(mol/l): 0.017200
Class: Very soluble

SilicosIT
LogS: -2.82
Solubility(mg/ml): 0.368000
Solubility(mol/l): 0.001520
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: -7.13

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.64

1573264

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

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: 34.77
TPSA: 84.70

Lipophilicity

LogPo/w(iLOGP): 0.79
LogPo/w(XLOGP3): -2.89
LogPo/w(WLOGP): -4.61

LogPo/w(MLOGP):-4.27
LogPo/w(SILICOS-IT): -1.21
Consensus LogPo/w:-2.44

Water solubility

ESOL
LogS: 1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.82
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.590000
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: -9.33

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: 1.96

19402095

[O-]C(=O)[C@@H]1CCCN1C(=O)c1cc(C)ccc1O

Physiochemical Properties

Formula: C13H14NO4
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 67.38
TPSA: 80.67

Lipophilicity

LogPo/w(iLOGP): 1.50
LogPo/w(XLOGP3): 2.06
LogPo/w(WLOGP): -0.33

LogPo/w(MLOGP):1.03
LogPo/w(SILICOS-IT): 1.14
Consensus LogPo/w:1.08

Water solubility

ESOL
LogS: -2.73
Solubility(mg/ml): 0.467000
Solubility(mol/l): 0.001880
Class: Soluble

Ali
LogS: -3.38
Solubility(mg/ml): 0.103000
Solubility(mol/l): 0.000414
Class: Soluble

SilicosIT
LogS: -1.75
Solubility(mg/ml): 4.380000
Solubility(mol/l): 0.017700
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.35

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.10

76137725

[O-]C(=O)[C@H](C[NH3+])Cc1nnc2n1ccn2C

Physiochemical Properties

Formula: C9H13N5O2
Mol.Weight: 223.23
Heavy atoms: 16
Aromatic heavy atoms:8
Fraction Csp3: 0.44
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 55.42
TPSA: 102.89

Lipophilicity

LogPo/w(iLOGP): 1.22
LogPo/w(XLOGP3): -3.06
LogPo/w(WLOGP): -2.78

LogPo/w(MLOGP):-4.23
LogPo/w(SILICOS-IT): -1.25
Consensus LogPo/w:-2.02

Water solubility

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

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

SilicosIT
LogS: -0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.431000
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.83

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.08

22220529

CN(C(=O)CNC(=O)NC(C(=O)[O-])(C)C)C

Physiochemical Properties

Formula: C9H16N3O4
Mol.Weight: 230.24
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 7
H-bond acceptors: 4
H-bond donors: 2
MR: 54.53
TPSA: 101.57

Lipophilicity

LogPo/w(iLOGP): 1.47
LogPo/w(XLOGP3): -0.92
LogPo/w(WLOGP): -2.10

LogPo/w(MLOGP):-0.48
LogPo/w(SILICOS-IT): -1.43
Consensus LogPo/w:-0.69

Water solubility

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

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

SilicosIT
LogS: -0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.251000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.36

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: 2.16

37993253

CC(N(C(=O)C(C)(C)C)CC(=O)[O-])C

Physiochemical Properties

Formula: C10H18NO3
Mol.Weight: 200.25
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 0
MR: 52.85
TPSA: 60.44

Lipophilicity

LogPo/w(iLOGP): 1.82
LogPo/w(XLOGP3): 1.52
LogPo/w(WLOGP): 0.02

LogPo/w(MLOGP):1.15
LogPo/w(SILICOS-IT): 0.60
Consensus LogPo/w:1.02

Water solubility

ESOL
LogS: -1.71
Solubility(mg/ml): 3.910000
Solubility(mol/l): 0.019500
Class: Very soluble

Ali
LogS: -2.40
Solubility(mg/ml): 0.801000
Solubility(mol/l): 0.004000
Class: Soluble

SilicosIT
LogS: -0.98
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.104000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.44

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.47

54053255

C[C@H](N(S(=O)(=O)N(C)C)C)C(=O)[O-]

Physiochemical Properties

Formula: C6H13N2O4S
Mol.Weight: 209.24
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 0
MR: 45.54
TPSA: 89.13

Lipophilicity

LogPo/w(iLOGP): 1.23
LogPo/w(XLOGP3): -0.58
LogPo/w(WLOGP): -1.06

LogPo/w(MLOGP):-0.27
LogPo/w(SILICOS-IT): -2.32
Consensus LogPo/w:-0.60

Water solubility

ESOL
LogS: -0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.311000
Class: Very soluble

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

SilicosIT
LogS: 0.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.490000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.99

Druglikeness

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

Medicinal Chemistry

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

83298191

[O-]C(=O)C[C@H](c1cn2c(c1)SCC2)O

Physiochemical Properties

Formula: C9H10NO3S
Mol.Weight: 212.25
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.44
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 50.87
TPSA: 90.59

Lipophilicity

LogPo/w(iLOGP): 1.10
LogPo/w(XLOGP3): -0.14
LogPo/w(WLOGP): -0.56

LogPo/w(MLOGP):0.17
LogPo/w(SILICOS-IT): 0.78
Consensus LogPo/w:0.27

Water solubility

ESOL
LogS: -1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.073400
Class: Very soluble

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

SilicosIT
LogS: -0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.198000
Class: 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: 2.95

82950421

[O-]C(=O)[C@H]1C(=O)NC[C@H]1c1nnn(c1)C

Physiochemical Properties

Formula: C8H9N4O3
Mol.Weight: 209.18
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 1
MR: 50.11
TPSA: 99.94

Lipophilicity

LogPo/w(iLOGP): 0.74
LogPo/w(XLOGP3): -0.85
LogPo/w(WLOGP): -2.99

LogPo/w(MLOGP):-0.91
LogPo/w(SILICOS-IT): -0.92
Consensus LogPo/w:-0.99

Water solubility

ESOL
LogS: -0.72
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.192000
Class: Very soluble

Ali
LogS: -0.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.171000
Class: Very soluble

SilicosIT
LogS: -0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.404000
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: -8.18

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.16

41300884

[O-]C(=O)C1(CCOc2ccccc2)CCCCC1

Physiochemical Properties

Formula: C15H19O3
Mol.Weight: 247.31
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 0
MR: 68.85
TPSA: 49.36

Lipophilicity

LogPo/w(iLOGP): 2.56
LogPo/w(XLOGP3): 3.72
LogPo/w(WLOGP): 2.16

LogPo/w(MLOGP):2.65
LogPo/w(SILICOS-IT): 3.24
Consensus LogPo/w:2.86

Water solubility

ESOL
LogS: -3.63
Solubility(mg/ml): 0.057500
Solubility(mol/l): 0.000232
Class: Soluble

Ali
LogS: -4.45
Solubility(mg/ml): 0.008820
Solubility(mol/l): 0.000036
Class: Moderately soluble

SilicosIT
LogS: -3.98
Solubility(mg/ml): 0.025800
Solubility(mol/l): 0.000104
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -5.17

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 2.22

49561238

C[C@@H](c1ccc(cc1)C)NC(=O)N[C@H](C(=O)[O-])C

Physiochemical Properties

Formula: C13H17N2O3
Mol.Weight: 249.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 66.43
TPSA: 81.26

Lipophilicity

LogPo/w(iLOGP): 1.89
LogPo/w(XLOGP3): 1.63
LogPo/w(WLOGP): 0.17

LogPo/w(MLOGP):1.70
LogPo/w(SILICOS-IT): 1.20
Consensus LogPo/w:1.32

Water solubility

ESOL
LogS: -2.26
Solubility(mg/ml): 1.360000
Solubility(mol/l): 0.005460
Class: Soluble

Ali
LogS: -2.95
Solubility(mg/ml): 0.280000
Solubility(mol/l): 0.001120
Class: Soluble

SilicosIT
LogS: -3.09
Solubility(mg/ml): 0.204000
Solubility(mol/l): 0.000818
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.66

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44

82299606

[O-]C(=O)CC[C@H](c1ccc2c(c1)[nH+]c([nH]2)N)C

Physiochemical Properties

Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 65.42
TPSA: 96.08

Lipophilicity

LogPo/w(iLOGP): 0.87
LogPo/w(XLOGP3): 1.19
LogPo/w(WLOGP): 0.21

LogPo/w(MLOGP):1.35
LogPo/w(SILICOS-IT): 1.85
Consensus LogPo/w:1.09

Water solubility

ESOL
LogS: -2.16
Solubility(mg/ml): 1.600000
Solubility(mol/l): 0.006860
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.367000
Solubility(mol/l): 0.001570
Class: Soluble

SilicosIT
LogS: -3.18
Solubility(mg/ml): 0.155000
Solubility(mol/l): 0.000664
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.88

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26

96878184

[O-]C(=O)C[C@@H]1COc2c(C1)ccc1c2nccc1

Physiochemical Properties

Formula: C14H12NO3
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.29
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 0
MR: 65.34
TPSA: 62.25

Lipophilicity

LogPo/w(iLOGP): 1.46
LogPo/w(XLOGP3): 1.95
LogPo/w(WLOGP): 0.93

LogPo/w(MLOGP):1.60
LogPo/w(SILICOS-IT): 2.52
Consensus LogPo/w:1.69

Water solubility

ESOL
LogS: -2.85
Solubility(mg/ml): 0.343000
Solubility(mol/l): 0.001410
Class: Soluble

Ali
LogS: -2.88
Solubility(mg/ml): 0.318000
Solubility(mol/l): 0.001310
Class: Soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.036200
Solubility(mol/l): 0.000150
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: -6.39

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.75

8021017

O=C(NCc1ccccc1F)CCC(=O)[O-]

Physiochemical Properties

Formula: C11H11FNO3
Mol.Weight: 224.21
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 53.43
TPSA: 69.23

Lipophilicity

LogPo/w(iLOGP): 1.62
LogPo/w(XLOGP3): 0.57
LogPo/w(WLOGP): 0.24

LogPo/w(MLOGP):1.58
LogPo/w(SILICOS-IT): 1.83
Consensus LogPo/w:1.17

Water solubility

ESOL
LogS: -1.47
Solubility(mg/ml): 7.590000
Solubility(mol/l): 0.033800
Class: Very soluble

Ali
LogS: -1.60
Solubility(mg/ml): 5.680000
Solubility(mol/l): 0.025300
Class: Very soluble

SilicosIT
LogS: -3.27
Solubility(mg/ml): 0.120000
Solubility(mol/l): 0.000533
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.26

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.48

9156390

[O-]C(=O)CCc1ncc(o1)c1ccc(c(c1)C)C

Physiochemical Properties

Formula: C14H14NO3
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 66.28
TPSA: 66.16

Lipophilicity

LogPo/w(iLOGP): 2.34
LogPo/w(XLOGP3): 2.52
LogPo/w(WLOGP): 1.64

LogPo/w(MLOGP):1.47
LogPo/w(SILICOS-IT): 3.46
Consensus LogPo/w:2.28

Water solubility

ESOL
LogS: -3.13
Solubility(mg/ml): 0.181000
Solubility(mol/l): 0.000741
Class: Soluble

Ali
LogS: -3.56
Solubility(mg/ml): 0.068000
Solubility(mol/l): 0.000278
Class: Soluble

SilicosIT
LogS: -4.72
Solubility(mg/ml): 0.004650
Solubility(mol/l): 0.000019
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: -6.00

Druglikeness

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

Medicinal Chemistry

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

40559102

CCN(C(=O)Nc1scc(n1)C)CC(=O)[O-]

Physiochemical Properties

Formula: C9H12N3O3S
Mol.Weight: 242.27
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.44
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 58.93
TPSA: 113.60

Lipophilicity

LogPo/w(iLOGP): 1.54
LogPo/w(XLOGP3): 0.84
LogPo/w(WLOGP): -0.14

LogPo/w(MLOGP):0.07
LogPo/w(SILICOS-IT): 0.83
Consensus LogPo/w:0.63

Water solubility

ESOL
LogS: -1.71
Solubility(mg/ml): 4.760000
Solubility(mol/l): 0.019700
Class: Very soluble

Ali
LogS: -2.81
Solubility(mg/ml): 0.377000
Solubility(mol/l): 0.001550
Class: Soluble

SilicosIT
LogS: -1.60
Solubility(mg/ml): 6.140000
Solubility(mol/l): 0.025400
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.18

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.63

2385353

CNS(=O)(=O)NCCC(=O)[O-]

Physiochemical Properties

Formula: C4H9N2O4S
Mol.Weight: 181.19
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 2
MR: 35.74
TPSA: 106.71

Lipophilicity

LogPo/w(iLOGP): 0.24
LogPo/w(XLOGP3): -1.44
LogPo/w(WLOGP): -1.74

LogPo/w(MLOGP):-1.06
LogPo/w(SILICOS-IT): -1.83
Consensus LogPo/w:-1.16

Water solubility

ESOL
LogS: 0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.880000
Class: Highly soluble

Ali
LogS: -0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.504000
Class: Very soluble

SilicosIT
LogS: -0.48
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.332000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.43

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24

95704866

[O-]C(=O)C[NH+](Cc1nccc(c1OC)Cl)C

Physiochemical Properties

Formula: C10H13ClN2O3
Mol.Weight: 244.67
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 59.11
TPSA: 66.69

Lipophilicity

LogPo/w(iLOGP): 1.87
LogPo/w(XLOGP3): -1.36
LogPo/w(WLOGP): -1.64

LogPo/w(MLOGP):-3.52
LogPo/w(SILICOS-IT): 1.22
Consensus LogPo/w:-0.69

Water solubility

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

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

SilicosIT
LogS: -2.68
Solubility(mg/ml): 0.509000
Solubility(mol/l): 0.002080
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.76

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.07

42461478

[O-]C(=O)CN(C(=O)N(C[C@@H](C#N)C)C)C

Physiochemical Properties

Formula: C9H14N3O3
Mol.Weight: 212.23
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 0
MR: 51.34
TPSA: 87.47

Lipophilicity

LogPo/w(iLOGP): 1.44
LogPo/w(XLOGP3): -0.41
LogPo/w(WLOGP): -1.12

LogPo/w(MLOGP):-0.08
LogPo/w(SILICOS-IT): -1.05
Consensus LogPo/w:-0.25

Water solubility

ESOL
LogS: -0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.315000
Class: Very soluble

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

SilicosIT
LogS: 0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.030000
Class: 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: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57

75855573

[O-]C(=O)C[C@H](c1nccn1O)C

Physiochemical Properties

Formula: C7H9N2O3
Mol.Weight: 169.16
Heavy atoms: 12
Aromatic heavy atoms:5
Fraction Csp3: 0.43
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 38.99
TPSA: 78.18

Lipophilicity

LogPo/w(iLOGP): 0.92
LogPo/w(XLOGP3): 0.21
LogPo/w(WLOGP): -0.64

LogPo/w(MLOGP):-0.09
LogPo/w(SILICOS-IT): -0.42
Consensus LogPo/w:0.00

Water solubility

ESOL
LogS: -1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.073900
Class: Very soluble

Ali
LogS: -1.41
Solubility(mg/ml): 6.570000
Solubility(mol/l): 0.038800
Class: Very soluble

SilicosIT
LogS: -0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.904000
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.18

Druglikeness

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

Medicinal Chemistry

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

31417831

[O-]C(=O)[C@@H](NC(=O)[O-])C[NH2+]C

Physiochemical Properties

Formula: C5H9N2O4
Mol.Weight: 161.14
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 33.06
TPSA: 108.90

Lipophilicity

LogPo/w(iLOGP): 0.55
LogPo/w(XLOGP3): -3.46
LogPo/w(WLOGP): -4.77

LogPo/w(MLOGP):-5.05
LogPo/w(SILICOS-IT): -1.77
Consensus LogPo/w:-2.90

Water solubility

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

Ali
LogS: 1.75
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.740000
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: -9.74

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: 2.06

13517679

[O-]C(=O)[C@H]([C@H](C(=O)[O-])C)O

Physiochemical Properties

Formula: C5H6O5
Mol.Weight: 146.10
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 26.97
TPSA: 100.49

Lipophilicity

LogPo/w(iLOGP): 0.17
LogPo/w(XLOGP3): -0.76
LogPo/w(WLOGP): -3.52

LogPo/w(MLOGP):-0.96
LogPo/w(SILICOS-IT): -1.12
Consensus LogPo/w:-1.24

Water solubility

ESOL
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.853000
Class: Very soluble

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

SilicosIT
LogS: 1.48
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: -7.73

Druglikeness

Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57

52815435

[O-]C(=O)[C@H]1CCCN(C1)c1cccnn1

Physiochemical Properties

Formula: C10H12N3O2
Mol.Weight: 206.22
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 0
MR: 56.12
TPSA: 69.15

Lipophilicity

LogPo/w(iLOGP): 1.33
LogPo/w(XLOGP3): 0.32
LogPo/w(WLOGP): -0.94

LogPo/w(MLOGP):0.82
LogPo/w(SILICOS-IT): 0.44
Consensus LogPo/w:0.40

Water solubility

ESOL
LogS: -1.48
Solubility(mg/ml): 6.760000
Solubility(mol/l): 0.032800
Class: Very soluble

Ali
LogS: -1.34
Solubility(mg/ml): 9.530000
Solubility(mol/l): 0.046200
Class: Very soluble

SilicosIT
LogS: -1.53
Solubility(mg/ml): 6.140000
Solubility(mol/l): 0.029800
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.33

Druglikeness

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

Medicinal Chemistry

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