ADME PROPERTIES of IL17 ligands
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ZINC ID           RADAR PROPERTIES
467907

[O-]C(=O)CN(S(=O)(=O)C)Cc1ccccc1
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: 5
H-bond donors: 0
MR: 57.52
TPSA: 85.89

Lipophilicity
ILOGP: 1.22
XLOGP3: 0.60
WLOGP: 0.13

MLOGP:0.37
Silicos ITLogP: -0.09
Consensus LogP:0.45

Water solubility
ESOL
LogS: -1.67
Solubility(mg/ml): 5.210000
Solubility(mol/l): 0.021500
Class: Very soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.550000
Solubility(mol/l): 0.010500
Class: Very soluble

SilicosIT
LogS: -2.24
Solubility(mg/ml): 1.410000
Solubility(mol/l): 0.005810
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97
13353957

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
5687620

Cc1ccc(cc1)S(=O)(=O)Nc1[n-]cnn1
Physiochemical Properties
Formula: C9H9N4O2S
Mol.Weight: 237.26
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.11
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 57.43
TPSA: 93.22

Lipophilicity
ILOGP: 0.23
XLOGP3: 0.70
WLOGP: 1.43

MLOGP:0.09
Silicos ITLogP: 0.51
Consensus LogP:0.59

Water solubility
ESOL
LogS: -2.06
Solubility(mg/ml): 2.050000
Solubility(mol/l): 0.008650
Class: Soluble

Ali
LogS: -2.24
Solubility(mg/ml): 1.380000
Solubility(mol/l): 0.005820
Class: Soluble

SilicosIT
LogS: -3.75
Solubility(mg/ml): 0.042100
Solubility(mol/l): 0.000177
Class: 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: 2.52
77426493

[O-]C(=O)C[C@H]([NH+]1CCc2c(C1)cccc2)C(=O)[O-]
Physiochemical Properties
Formula: C13H14NO4
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 65.73
TPSA: 84.70

Lipophilicity
ILOGP: 1.32
XLOGP3: -1.36
WLOGP: -3.65

MLOGP:-2.78
Silicos ITLogP: 1.00
Consensus LogP:-1.09

Water solubility
ESOL
LogS: -0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.313000
Class: Very soluble

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

SilicosIT
LogS: -1.77
Solubility(mg/ml): 4.220000
Solubility(mol/l): 0.017000
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: -8.78
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: 2.39
6235059

O=S(=O)(c1ccccc1)Nc1nnc[n-]1
Physiochemical Properties
Formula: C8H7N4O2S
Mol.Weight: 223.23
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 52.47
TPSA: 93.22

Lipophilicity
ILOGP: -0.10
XLOGP3: 0.33
WLOGP: 1.12

MLOGP:-0.23
Silicos ITLogP: 0.07
Consensus LogP:0.24

Water solubility
ESOL
LogS: -1.78
Solubility(mg/ml): 3.730000
Solubility(mol/l): 0.016700
Class: Very soluble

Ali
LogS: -1.85
Solubility(mg/ml): 3.140000
Solubility(mol/l): 0.014100
Class: Very soluble

SilicosIT
LogS: -3.36
Solubility(mg/ml): 0.096600
Solubility(mol/l): 0.000433
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.43
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.55
37923019

C[C@H]([S@@](=O)c1ccccc1C(=O)[O-])C(=O)N
Physiochemical Properties
Formula: C10H10NO4S
Mol.Weight: 240.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 56.39
TPSA: 119.50

Lipophilicity
ILOGP: 0.76
XLOGP3: 0.02
WLOGP: -0.10

MLOGP:0.50
Silicos ITLogP: -0.26
Consensus LogP:0.18

Water solubility
ESOL
LogS: -1.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.044100
Class: Very soluble

Ali
LogS: -2.08
Solubility(mg/ml): 1.990000
Solubility(mol/l): 0.008290
Class: Soluble

SilicosIT
LogS: -1.82
Solubility(mg/ml): 3.630000
Solubility(mol/l): 0.015100
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.75
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.82
13353968

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
127567

[O-]C(=O)CNS(=O)(=O)/C=C/c1ccccc1
Physiochemical Properties
Formula: C10H10NO4S
Mol.Weight: 240.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.10
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 57.74
TPSA: 94.68

Lipophilicity
ILOGP: 1.15
XLOGP3: 0.91
WLOGP: 0.30

MLOGP:-1.93
Silicos ITLogP: 0.18
Consensus LogP:0.12

Water solubility
ESOL
LogS: -1.85
Solubility(mg/ml): 3.390000
Solubility(mol/l): 0.014100
Class: Very soluble

Ali
LogS: -2.48
Solubility(mg/ml): 0.789000
Solubility(mol/l): 0.003280
Class: Soluble

SilicosIT
LogS: -2.25
Solubility(mg/ml): 1.350000
Solubility(mol/l): 0.005640
Class: 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: 2.77
32918145

[O-]C(=O)[C@H]1CCCN1S(=O)(=O)c1cnc[nH]1
Physiochemical Properties
Formula: C8H10N3O4S
Mol.Weight: 244.25
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 6
H-bond donors: 1
MR: 55.44
TPSA: 114.57

Lipophilicity
ILOGP: 0.61
XLOGP3: -0.34
WLOGP: -0.99

MLOGP:-1.54
Silicos ITLogP: -0.84
Consensus LogP:-0.62

Water solubility
ESOL
LogS: -1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.067100
Class: Very soluble

Ali
LogS: -1.60
Solubility(mg/ml): 6.070000
Solubility(mol/l): 0.024900
Class: Very soluble

SilicosIT
LogS: -0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.176000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.03
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.11
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
ILOGP: -0.88
XLOGP3: -6.96
WLOGP: -4.24

MLOGP:-8.08
Silicos ITLogP: -2.36
Consensus LogP:-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
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
ILOGP: -0.13
XLOGP3: -4.73
WLOGP: -5.15

MLOGP:-5.46
Silicos ITLogP: -1.82
Consensus LogP:-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
43518963

N#C[C@H]([S@@](=O)c1ccccc1C(=O)[O-])C
Physiochemical Properties
Formula: C10H8NO3S
Mol.Weight: 222.24
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 53.23
TPSA: 100.20

Lipophilicity
ILOGP: 1.08
XLOGP3: 0.86
WLOGP: 0.94

MLOGP:0.92
Silicos ITLogP: 0.53
Consensus LogP:0.86

Water solubility
ESOL
LogS: -1.86
Solubility(mg/ml): 3.080000
Solubility(mol/l): 0.013900
Class: Very soluble

Ali
LogS: -2.55
Solubility(mg/ml): 0.630000
Solubility(mol/l): 0.002830
Class: Soluble

SilicosIT
LogS: -2.32
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004810
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.05
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: 2.92
82724776

CCS(=O)(=O)c1ccc(cc1C(=O)[O-])C
Physiochemical Properties
Formula: C10H11O4S
Mol.Weight: 227.26
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 54.33
TPSA: 82.65

Lipophilicity
ILOGP: 1.25
XLOGP3: 1.42
WLOGP: 1.23

MLOGP:1.73
Silicos ITLogP: 1.37
Consensus LogP:1.40

Water solubility
ESOL
LogS: -2.24
Solubility(mg/ml): 1.300000
Solubility(mol/l): 0.005730
Class: Soluble

Ali
LogS: -2.76
Solubility(mg/ml): 0.395000
Solubility(mol/l): 0.001740
Class: Soluble

SilicosIT
LogS: -2.88
Solubility(mg/ml): 0.298000
Solubility(mol/l): 0.001310
Class: 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: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
13353964

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

Lipophilicity
ILOGP: -0.27
XLOGP3: -4.49
WLOGP: -5.15

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
37117327

COc1ccc(c(c1)CC(=O)[O-])S(=O)(=O)N
Physiochemical Properties
Formula: C9H10NO5S
Mol.Weight: 244.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 53.53
TPSA: 117.90

Lipophilicity
ILOGP: 0.59
XLOGP3: -0.08
WLOGP: -0.28

MLOGP:-0.21
Silicos ITLogP: -0.24
Consensus LogP:-0.04

Water solubility
ESOL
LogS: -1.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.048100
Class: Very soluble

Ali
LogS: -1.94
Solubility(mg/ml): 2.780000
Solubility(mol/l): 0.011400
Class: Very soluble

SilicosIT
LogS: -1.88
Solubility(mg/ml): 3.250000
Solubility(mol/l): 0.013300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.85
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18
77395645

[O-]C(=O)[C@H](N(S(=O)(=O)C)C)c1ccccn1
Physiochemical Properties
Formula: C9H11N2O4S
Mol.Weight: 243.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 0
MR: 55.31
TPSA: 98.78

Lipophilicity
ILOGP: 0.69
XLOGP3: -0.23
WLOGP: -0.48

MLOGP:-1.14
Silicos ITLogP: -0.76
Consensus LogP:-0.38

Water solubility
ESOL
LogS: -1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.060700
Class: Very soluble

Ali
LogS: -1.39
Solubility(mg/ml): 9.980000
Solubility(mol/l): 0.041000
Class: Very soluble

SilicosIT
LogS: -1.49
Solubility(mg/ml): 7.870000
Solubility(mol/l): 0.032400
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.95
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.73
32105224

[O-]C(=O)C[C@@H]1CCCCN1S(=O)(=O)N(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: 61.76
TPSA: 89.13

Lipophilicity
ILOGP: 1.64
XLOGP3: -0.17
WLOGP: -0.51

MLOGP:0.34
Silicos ITLogP: -1.33
Consensus LogP:-0.01

Water solubility
ESOL
LogS: -1.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.096700
Class: Very soluble

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

SilicosIT
LogS: -0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.640000
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94
77307076

CC1CC[NH+](CC1)[C@H](C(=O)[O-])CC(=O)[O-]
Physiochemical Properties
Formula: C10H16NO4
Mol.Weight: 214.24
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 55.50
TPSA: 84.70

Lipophilicity
ILOGP: 1.22
XLOGP3: -1.61
WLOGP: -3.82

MLOGP:-3.35
Silicos ITLogP: 0.13
Consensus LogP:-1.49

Water solubility
ESOL
LogS: 0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.290000
Class: Highly soluble

Ali
LogS: 0.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.190000
Class: Highly soluble

SilicosIT
LogS: 0.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.070000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.75
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
76646051

[O-]C(=O)CC(N1CCOCC1)CC(=O)[O-]
Physiochemical Properties
Formula: C9H13NO5
Mol.Weight: 215.20
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.78
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 0
MR: 50.82
TPSA: 92.73

Lipophilicity
ILOGP: 0.22
XLOGP3: -3.33
WLOGP: -3.41

MLOGP:-0.78
Silicos ITLogP: -0.17
Consensus LogP:-1.49

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

Ali
LogS: 1.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.090000
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: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.85
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
ILOGP: 0.48
XLOGP3: -3.11
WLOGP: -3.88

MLOGP:-4.27
Silicos ITLogP: -1.16
Consensus LogP:-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
37462452

C[C@@H](C(=O)[O-])NS(=O)(=O)C(F)(F)F
Physiochemical Properties
Formula: C4H5F3NO4S
Mol.Weight: 220.15
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 4
H-bond acceptors: 8
H-bond donors: 1
MR: 33.13
TPSA: 94.68

Lipophilicity
ILOGP: 0.30
XLOGP3: 0.54
WLOGP: 0.91

MLOGP:-3.08
Silicos ITLogP: -0.37
Consensus LogP:-0.34

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

Ali
LogS: -2.10
Solubility(mg/ml): 1.750000
Solubility(mol/l): 0.007950
Class: Soluble

SilicosIT
LogS: -0.56
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.275000
Class: 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: 2
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.73
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
ILOGP: 1.07
XLOGP3: 0.54
WLOGP: -1.00

MLOGP:1.73
Silicos ITLogP: 1.09
Consensus LogP: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
20082589

C[C@@H](C(=O)[O-])NS(=O)(=O)C(F)F
Physiochemical Properties
Formula: C4H6F2NO4S
Mol.Weight: 202.16
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 1
MR: 33.04
TPSA: 94.68

Lipophilicity
ILOGP: 0.44
XLOGP3: 0.28
WLOGP: 0.19

MLOGP:-3.27
Silicos ITLogP: -0.66
Consensus LogP:-0.60

Water solubility
ESOL
LogS: -1.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.098700
Class: Very soluble

Ali
LogS: -1.83
Solubility(mg/ml): 2.990000
Solubility(mol/l): 0.014800
Class: Very soluble

SilicosIT
LogS: -0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.525000
Class: 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: 2
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.73
42426266

CCO[C@@H]1CCCN(C1)C(=O)N[C@@H](C(=O)[O-])C
Physiochemical Properties
Formula: C11H19N2O4
Mol.Weight: 243.28
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.82
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 63.99
TPSA: 81.70

Lipophilicity
ILOGP: 2.29
XLOGP3: 0.32
WLOGP: -1.05

MLOGP:0.22
Silicos ITLogP: -0.10
Consensus LogP:0.34

Water solubility
ESOL
LogS: -1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.070200
Class: Very soluble

Ali
LogS: -1.60
Solubility(mg/ml): 6.130000
Solubility(mol/l): 0.025200
Class: Very soluble

SilicosIT
LogS: -0.72
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.189000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.56
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: 2.99
62305698

OCCn1nnc(c1N)S(=O)(=O)CC(=O)[O-]
Physiochemical Properties
Formula: C6H9N4O5S
Mol.Weight: 249.22
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 7
H-bond donors: 2
MR: 49.39
TPSA: 159.61

Lipophilicity
ILOGP: 0.45
XLOGP3: -1.69
WLOGP: -2.53

MLOGP:-1.90
Silicos ITLogP: -2.33
Consensus LogP:-1.60

Water solubility
ESOL
LogS: -0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.600000
Class: Very soluble

Ali
LogS: -1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.070900
Class: Very soluble

SilicosIT
LogS: 0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.380000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.02
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 1
Bioavalability Score: 0.11

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.15
54053540

C[C@H](N(S(=O)(=O)C(F)(F)F)C)C(=O)[O-]
Physiochemical Properties
Formula: C5H7F3NO4S
Mol.Weight: 234.17
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 4
H-bond acceptors: 8
H-bond donors: 0
MR: 38.03
TPSA: 85.89

Lipophilicity
ILOGP: 0.93
XLOGP3: 0.72
WLOGP: 1.25

MLOGP:-0.50
Silicos ITLogP: -0.61
Consensus LogP:0.36

Water solubility
ESOL
LogS: -1.48
Solubility(mg/ml): 7.730000
Solubility(mol/l): 0.033000
Class: Very soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.850000
Solubility(mol/l): 0.007910
Class: Soluble

SilicosIT
LogS: -0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.585000
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.77
54053954

C[C@H](N(S(=O)(=O)C(C)C)C)C(=O)[O-]
Physiochemical Properties
Formula: C7H14NO4S
Mol.Weight: 208.26
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 47.45
TPSA: 85.89

Lipophilicity
ILOGP: 1.22
XLOGP3: 0.31
WLOGP: -0.12

MLOGP:-0.33
Silicos ITLogP: -1.00
Consensus LogP:0.01

Water solubility
ESOL
LogS: -1.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.086600
Class: Very soluble

Ali
LogS: -1.68
Solubility(mg/ml): 4.390000
Solubility(mol/l): 0.021100
Class: Very soluble

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94
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
ILOGP: 0.23
XLOGP3: -0.74
WLOGP: -0.86

MLOGP:-1.06
Silicos ITLogP: -1.09
Consensus LogP:-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
37979700

C[C@@H](C(=O)[O-])NC(=O)NCc1cc(C)cc(c1)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
ILOGP: 1.68
XLOGP3: 1.59
WLOGP: 0.09

MLOGP:1.70
Silicos ITLogP: 1.50
Consensus LogP:1.31

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: 2.24
13353960

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

Lipophilicity
ILOGP: 0.00
XLOGP3: -4.49
WLOGP: -5.15

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
19583672

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94
54291624

O=C(N[C@@H](c1[n-]nnn1)C)Cc1cccnc1
Physiochemical Properties
Formula: C10H11N6O
Mol.Weight: 231.23
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 1
MR: 57.82
TPSA: 93.55

Lipophilicity
ILOGP: 0.32
XLOGP3: -0.38
WLOGP: -0.68

MLOGP:-0.05
Silicos ITLogP: 0.90
Consensus LogP:0.02

Water solubility
ESOL
LogS: -1.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.065600
Class: Very soluble

Ali
LogS: -1.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.075600
Class: Very soluble

SilicosIT
LogS: -3.48
Solubility(mg/ml): 0.075900
Solubility(mol/l): 0.000328
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.98
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52
32007517

[O-]C(=O)CCN(S(=O)(=O)C)C
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: 0
MR: 37.84
TPSA: 85.89

Lipophilicity
ILOGP: 0.86
XLOGP3: -0.99
WLOGP: -0.90

MLOGP:-1.06
Silicos ITLogP: -1.36
Consensus LogP:-0.69

Water solubility
ESOL
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.852000
Class: Very soluble

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

SilicosIT
LogS: -0.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.796000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.10
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.94
37461782

[O-]C(=O)CNS(=O)(=O)c1cc(C)ccc1F
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
ILOGP: 0.75
XLOGP3: 0.95
WLOGP: 0.66

MLOGP:-1.46
Silicos ITLogP: 0.58
Consensus LogP:0.30

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: 2.35
42471926

O[C@@H]1CCCN(C1)C(=O)NC(C(=O)[O-])(C)C
Physiochemical Properties
Formula: C10H17N2O4
Mol.Weight: 229.25
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 59.30
TPSA: 92.70

Lipophilicity
ILOGP: 1.54
XLOGP3: -0.39
WLOGP: -1.70

MLOGP:-0.07
Silicos ITLogP: -0.78
Consensus LogP:-0.28

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

Ali
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.080700
Class: Very soluble

SilicosIT
LogS: 0.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.991000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.98
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42
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
ILOGP: 0.42
XLOGP3: -3.36
WLOGP: -4.56

MLOGP:-4.64
Silicos ITLogP: -1.12
Consensus LogP:-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
1677508

C[C@@H](C(=O)[O-])NS(=O)(=O)Cc1ccccc1
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: 5
H-bond donors: 1
MR: 57.42
TPSA: 94.68

Lipophilicity
ILOGP: 1.06
XLOGP3: 0.82
WLOGP: 0.17

MLOGP:-1.85
Silicos ITLogP: 0.19
Consensus LogP:0.08

Water solubility
ESOL
LogS: -1.81
Solubility(mg/ml): 3.790000
Solubility(mol/l): 0.015600
Class: Very soluble

Ali
LogS: -2.39
Solubility(mg/ml): 0.986000
Solubility(mol/l): 0.004070
Class: Soluble

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.616000
Solubility(mol/l): 0.002540
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 2.91
4117733

[O-]C(=O)CC[S@](=O)c1ccccc1C(=O)[O-]
Physiochemical Properties
Formula: C10H8O5S
Mol.Weight: 240.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 53.31
TPSA: 116.54

Lipophilicity
ILOGP: 0.75
XLOGP3: 0.00
WLOGP: -0.84

MLOGP:0.90
Silicos ITLogP: 0.14
Consensus LogP:0.19

Water solubility
ESOL
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.052900
Class: Very soluble

Ali
LogS: -2.00
Solubility(mg/ml): 2.410000
Solubility(mol/l): 0.010000
Class: Very soluble

SilicosIT
LogS: -1.98
Solubility(mg/ml): 2.520000
Solubility(mol/l): 0.010500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.77
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: 2.96
19366626

OC(=O)[C@H]([C@@H](C(=O)[O-])[NH3+])N
Physiochemical Properties
Formula: C4H8N2O4
Mol.Weight: 148.12
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 3
MR: 29.62
TPSA: 131.09

Lipophilicity
ILOGP: -0.35
XLOGP3: -6.96
WLOGP: -4.24

MLOGP:-8.08
Silicos ITLogP: -2.36
Consensus LogP:-4.40

Water solubility
ESOL
LogS: 3.82
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 4.92
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 2.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -12.15
Druglikeness
Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 3
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13
82724735

CCCS(=O)(=O)c1ccc(cc1C(=O)[O-])C
Physiochemical Properties
Formula: C11H13O4S
Mol.Weight: 241.28
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 59.13
TPSA: 82.65

Lipophilicity
ILOGP: 1.58
XLOGP3: 1.94
WLOGP: 1.62

MLOGP:2.03
Silicos ITLogP: 1.75
Consensus LogP:1.78

Water solubility
ESOL
LogS: -2.57
Solubility(mg/ml): 0.647000
Solubility(mol/l): 0.002680
Class: Soluble

Ali
LogS: -3.30
Solubility(mg/ml): 0.121000
Solubility(mol/l): 0.000501
Class: Soluble

SilicosIT
LogS: -3.29
Solubility(mg/ml): 0.125000
Solubility(mol/l): 0.000516
Class: 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: 2.44
19476531

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
ILOGP: -0.23
XLOGP3: -1.97
WLOGP: -2.64

MLOGP:-4.08
Silicos ITLogP: -2.69
Consensus LogP:-2.32

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
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
ILOGP: 0.65
XLOGP3: -1.18
WLOGP: -3.28

MLOGP:-0.73
Silicos ITLogP: -1.02
Consensus LogP:-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
82607733

O=C(NCc1cc(n(c1C)C)C)CCC(=O)[O-]
Physiochemical Properties
Formula: C12H17N2O3
Mol.Weight: 237.27
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 62.65
TPSA: 74.16

Lipophilicity
ILOGP: 1.94
XLOGP3: 0.01
WLOGP: -0.36

MLOGP:0.27
Silicos ITLogP: 1.40
Consensus LogP:0.65

Water solubility
ESOL
LogS: -1.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.072600
Class: Very soluble

Ali
LogS: -1.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.076000
Class: Very soluble

SilicosIT
LogS: -2.54
Solubility(mg/ml): 0.684000
Solubility(mol/l): 0.002880
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.74
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: 2.00
54053398

CCS(=O)(=O)N([C@@H](C(=O)[O-])C)C
Physiochemical Properties
Formula: C6H12NO4S
Mol.Weight: 194.23
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 42.65
TPSA: 85.89

Lipophilicity
ILOGP: 0.93
XLOGP3: -0.13
WLOGP: -0.51

MLOGP:-0.68
Silicos ITLogP: -1.20
Consensus LogP:-0.32

Water solubility
ESOL
LogS: -0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.200000
Class: Very soluble

Ali
LogS: -1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.060300
Class: Very soluble

SilicosIT
LogS: -0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.733000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.58
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.84
34187902

[O-]C(=O)[C@H]1NC(=O)N(S(=O)(=O)C1)C
Physiochemical Properties
Formula: C5H7N2O5S
Mol.Weight: 207.18
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 1
H-bond acceptors: 5
H-bond donors: 1
MR: 46.95
TPSA: 114.99

Lipophilicity
ILOGP: 0.19
XLOGP3: -1.47
WLOGP: -2.59

MLOGP:-2.34
Silicos ITLogP: -1.92
Consensus LogP:-1.63

Water solubility
ESOL
LogS: -0.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.737000
Class: Very soluble

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

SilicosIT
LogS: 0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.550000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.61
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.31
74408

[O-]C(=O)[C@@H](NS(=O)(=O)c1ccccc1F)C
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: 51.74
TPSA: 94.68

Lipophilicity
ILOGP: 0.87
XLOGP3: 0.98
WLOGP: 0.74

MLOGP:-1.46
Silicos ITLogP: 0.28
Consensus LogP:0.28

Water solubility
ESOL
LogS: -2.00
Solubility(mg/ml): 2.480000
Solubility(mol/l): 0.010100
Class: Very soluble

Ali
LogS: -2.56
Solubility(mg/ml): 0.684000
Solubility(mol/l): 0.002780
Class: Soluble

SilicosIT
LogS: -2.47
Solubility(mg/ml): 0.836000
Solubility(mol/l): 0.003400
Class: 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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.76
52136749

O=C(N[C@@H](c1[n-]nnn1)C)Cc1cccc(c1)C
Physiochemical Properties
Formula: C12H14N5O
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 64.99
TPSA: 80.66

Lipophilicity
ILOGP: 1.91
XLOGP3: 1.06
WLOGP: 0.23

MLOGP:1.32
Silicos ITLogP: 1.90
Consensus LogP:1.29

Water solubility
ESOL
LogS: -2.14
Solubility(mg/ml): 1.750000
Solubility(mol/l): 0.007170
Class: Soluble

Ali
LogS: -2.35
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004520
Class: Soluble

SilicosIT
LogS: -4.24
Solubility(mg/ml): 0.014000
Solubility(mol/l): 0.000057
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
82330562

[O-]C(=O)[C@@H](CN(C(=O)N)Cc1ccccn1)C
Physiochemical Properties
Formula: C11H14N3O3
Mol.Weight: 236.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 59.26
TPSA: 99.35

Lipophilicity
ILOGP: 0.95
XLOGP3: -0.32
WLOGP: -0.80

MLOGP:-0.06
Silicos ITLogP: -0.20
Consensus LogP:-0.08

Water solubility
ESOL
LogS: -0.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.108000
Class: Very soluble

Ali
LogS: -1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.049500
Class: Very soluble

SilicosIT
LogS: -1.58
Solubility(mg/ml): 6.260000
Solubility(mol/l): 0.026500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.97
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: 2.31
37415756

[O-]C(=O)[C@H](NC(=O)[C@@H]1COc2c(C1)cccc2)C
Physiochemical Properties
Formula: C13H14NO4
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 62.65
TPSA: 78.46

Lipophilicity
ILOGP: 1.81
XLOGP3: 1.21
WLOGP: -0.51

MLOGP:0.77
Silicos ITLogP: 1.31
Consensus LogP:0.92

Water solubility
ESOL
LogS: -2.12
Solubility(mg/ml): 1.870000
Solubility(mol/l): 0.007510
Class: Soluble

Ali
LogS: -2.45
Solubility(mg/ml): 0.872000
Solubility(mol/l): 0.003510
Class: Soluble

SilicosIT
LogS: -2.55
Solubility(mg/ml): 0.695000
Solubility(mol/l): 0.002800
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.96
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.89
42684217

[O-]C(=O)Cc1ccccc1NS(=O)(=O)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: 4
H-bond donors: 1
MR: 54.31
TPSA: 94.68

Lipophilicity
ILOGP: 0.94
XLOGP3: 0.35
WLOGP: 0.24

MLOGP:0.33
Silicos ITLogP: 0.12
Consensus LogP:0.40

Water solubility
ESOL
LogS: -1.51
Solubility(mg/ml): 7.090000
Solubility(mol/l): 0.031100
Class: Very soluble

Ali
LogS: -1.90
Solubility(mg/ml): 2.860000
Solubility(mol/l): 0.012500
Class: Very 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: -7.44
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: 1.83
50468630

O=C(N[C@@H](c1[n-]nnn1)C)Cn1ccc(n1)N
Physiochemical Properties
Formula: C8H11N8O
Mol.Weight: 235.23
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 2
MR: 56.51
TPSA: 124.50

Lipophilicity
ILOGP: -0.18
XLOGP3: -1.11
WLOGP: -1.83

MLOGP:-0.71
Silicos ITLogP: -1.23
Consensus LogP:-1.01

Water solubility
ESOL
LogS: -0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.198000
Class: Very soluble

Ali
LogS: -1.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.096900
Class: Very soluble

SilicosIT
LogS: -1.51
Solubility(mg/ml): 7.270000
Solubility(mol/l): 0.030900
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.52
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.89
37755998

FC(CS(=O)(=O)c1ccccc1C(=O)[O-])F
Physiochemical Properties
Formula: C9H7F2O4S
Mol.Weight: 249.21
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 0
MR: 49.46
TPSA: 82.65

Lipophilicity
ILOGP: 0.54
XLOGP3: 1.54
WLOGP: 2.01

MLOGP:1.73
Silicos ITLogP: 1.35
Consensus LogP:1.43

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004280
Class: Soluble

Ali
LogS: -2.88
Solubility(mg/ml): 0.325000
Solubility(mol/l): 0.001300
Class: Soluble

SilicosIT
LogS: -2.71
Solubility(mg/ml): 0.483000
Solubility(mol/l): 0.001940
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.73
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24
75834994

CCCNS(=O)(=O)N1CCC[C@H]1C(=O)[O-]
Physiochemical Properties
Formula: C8H15N2O4S
Mol.Weight: 235.28
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.88
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 1
MR: 56.86
TPSA: 97.92

Lipophilicity
ILOGP: 1.04
XLOGP3: 0.25
WLOGP: -0.85

MLOGP:0.02
Silicos ITLogP: -1.13
Consensus LogP:-0.14

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

Ali
LogS: -1.87
Solubility(mg/ml): 3.200000
Solubility(mol/l): 0.013600
Class: Very soluble

SilicosIT
LogS: -0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.224000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.56
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: 3.00
82610590

O=C(NCc1c[nH]c2c1cccc2)CCC(=O)[O-]
Physiochemical Properties
Formula: C13H13N2O3
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.23
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 65.32
TPSA: 85.02

Lipophilicity
ILOGP: 1.26
XLOGP3: 0.49
WLOGP: 0.16

MLOGP:0.60
Silicos ITLogP: 2.05
Consensus LogP:0.91

Water solubility
ESOL
LogS: -1.64
Solubility(mg/ml): 5.580000
Solubility(mol/l): 0.022700
Class: Very soluble

Ali
LogS: -1.85
Solubility(mg/ml): 3.500000
Solubility(mol/l): 0.014300
Class: Very soluble

SilicosIT
LogS: -3.88
Solubility(mg/ml): 0.032500
Solubility(mol/l): 0.000132
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.45
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
19428175

O=C(N[C@H](C(=O)[O-])[C@@H](O)C)CNC(=O)C
Physiochemical Properties
Formula: C8H13N2O5
Mol.Weight: 217.20
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.62
Rotatable bonds: 7
H-bond acceptors: 5
H-bond donors: 3
MR: 47.56
TPSA: 118.56

Lipophilicity
ILOGP: 0.77
XLOGP3: -1.74
WLOGP: -3.26

MLOGP:-1.61
Silicos ITLogP: -1.23
Consensus LogP:-1.41

Water solubility
ESOL
LogS: 0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.350000
Class: Highly soluble

Ali
LogS: -0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.582000
Class: Very soluble

SilicosIT
LogS: 0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.090000
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: -8.86
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: 2.39
37731431

[O-]C(=O)c1cn[nH]c1S(=O)(=O)N1CCCC1
Physiochemical Properties
Formula: C8H10N3O4S
Mol.Weight: 244.25
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 6
H-bond donors: 1
MR: 55.82
TPSA: 114.57

Lipophilicity
ILOGP: 0.44
XLOGP3: -0.29
WLOGP: -0.74

MLOGP:-0.87
Silicos ITLogP: -0.43
Consensus LogP:-0.38

Water solubility
ESOL
LogS: -1.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.062400
Class: Very soluble

Ali
LogS: -1.66
Solubility(mg/ml): 5.390000
Solubility(mol/l): 0.022100
Class: Very soluble

SilicosIT
LogS: -0.99
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.103000
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.59
49778124

[O-]C(=O)CCS(=O)(=O)[N-]c1ccccc1F
Physiochemical Properties
Formula: C9H8FNO4S
Mol.Weight: 245.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 0
MR: 53.69
TPSA: 82.65

Lipophilicity
ILOGP: 0.97
XLOGP3: 0.49
WLOGP: 1.80

MLOGP:1.57
Silicos ITLogP: 0.45
Consensus LogP:1.06

Water solubility
ESOL
LogS: -1.62
Solubility(mg/ml): 5.930000
Solubility(mol/l): 0.024200
Class: Very soluble

Ali
LogS: -1.80
Solubility(mg/ml): 3.930000
Solubility(mol/l): 0.016000
Class: Very soluble

SilicosIT
LogS: -2.84
Solubility(mg/ml): 0.352000
Solubility(mol/l): 0.001440
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.45
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
54053377

[O-]C(=O)[C@@H](N(S(=O)(=O)C)C)C
Physiochemical Properties
Formula: C5H10NO4S
Mol.Weight: 180.20
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 0
MR: 37.84
TPSA: 85.89

Lipophilicity
ILOGP: 0.51
XLOGP3: -0.49
WLOGP: -0.90

MLOGP:-1.06
Silicos ITLogP: -1.53
Consensus LogP:-0.69

Water solubility
ESOL
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.354000
Class: Very soluble

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

SilicosIT
LogS: 0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.880000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.75
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: 2.50
76581595

C=CCN(S(=O)(=O)C)CC(=O)[O-]
Physiochemical Properties
Formula: C6H10NO4S
Mol.Weight: 192.21
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 42.17
TPSA: 85.89

Lipophilicity
ILOGP: 1.00
XLOGP3: -0.25
WLOGP: -0.74

MLOGP:-0.77
Silicos ITLogP: -1.04
Consensus LogP:-0.36

Water solubility
ESOL
LogS: -0.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.286000
Class: Very soluble

Ali
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.080300
Class: Very soluble

SilicosIT
LogS: -0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.689000
Class: 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: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.47
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
ILOGP: 0.19
XLOGP3: -3.36
WLOGP: -4.56

MLOGP:-4.64
Silicos ITLogP: -1.12
Consensus LogP:-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
22150296

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
ILOGP: 0.01
XLOGP3: -1.29
WLOGP: -1.88

MLOGP:-4.09
Silicos ITLogP: -1.74
Consensus LogP:-1.80

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
13363265

[O-]C(=O)[C@H]1Nc2cc(F)ccc2S(=O)(=O)N1
Physiochemical Properties
Formula: C8H6FN2O4S
Mol.Weight: 245.21
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.12
Rotatable bonds: 1
H-bond acceptors: 6
H-bond donors: 2
MR: 56.17
TPSA: 106.71

Lipophilicity
ILOGP: 0.75
XLOGP3: 0.47
WLOGP: -0.85

MLOGP:-4.52
Silicos ITLogP: -0.41
Consensus LogP:-0.91

Water solubility
ESOL
LogS: -1.87
Solubility(mg/ml): 3.320000
Solubility(mol/l): 0.013600
Class: Very soluble

Ali
LogS: -2.28
Solubility(mg/ml): 1.290000
Solubility(mol/l): 0.005250
Class: Soluble

SilicosIT
LogS: -2.13
Solubility(mg/ml): 1.830000
Solubility(mol/l): 0.007460
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.46
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.31
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
ILOGP: 1.23
XLOGP3: -0.58
WLOGP: -1.06

MLOGP:-0.27
Silicos ITLogP: -2.32
Consensus LogP:-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
54053431

C[C@H](N(S(=O)(=O)C(F)F)C)C(=O)[O-]
Physiochemical Properties
Formula: C5H8F2NO4S
Mol.Weight: 216.18
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 0
MR: 37.94
TPSA: 85.89

Lipophilicity
ILOGP: 0.48
XLOGP3: 0.46
WLOGP: 0.53

MLOGP:-0.68
Silicos ITLogP: -0.87
Consensus LogP:-0.02

Water solubility
ESOL
LogS: -1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.062200
Class: Very soluble

Ali
LogS: -1.83
Solubility(mg/ml): 3.180000
Solubility(mol/l): 0.014700
Class: Very soluble

SilicosIT
LogS: 0.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.110000
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.77
43518961

N#C[C@@H]([S@@](=O)c1ccccc1C(=O)[O-])C
Physiochemical Properties
Formula: C10H8NO3S
Mol.Weight: 222.24
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 53.23
TPSA: 100.20

Lipophilicity
ILOGP: 1.11
XLOGP3: 0.86
WLOGP: 0.94

MLOGP:0.92
Silicos ITLogP: 0.53
Consensus LogP:0.87

Water solubility
ESOL
LogS: -1.86
Solubility(mg/ml): 3.080000
Solubility(mol/l): 0.013900
Class: Very soluble

Ali
LogS: -2.55
Solubility(mg/ml): 0.630000
Solubility(mol/l): 0.002830
Class: Soluble

SilicosIT
LogS: -2.32
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004810
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.05
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: 2.92
77428098

CN(S(=O)(=O)C)[C@@H](C(=O)[O-])C1CCCCC1
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: 59.76
TPSA: 85.89

Lipophilicity
ILOGP: 1.45
XLOGP3: 1.51
WLOGP: 0.66

MLOGP:0.24
Silicos ITLogP: -0.16
Consensus LogP:0.74

Water solubility
ESOL
LogS: -2.07
Solubility(mg/ml): 2.130000
Solubility(mol/l): 0.008570
Class: Soluble

Ali
LogS: -2.92
Solubility(mg/ml): 0.297000
Solubility(mol/l): 0.001200
Class: Soluble

SilicosIT
LogS: -0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.166000
Class: 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: 2.91
83365489

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

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

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

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

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

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

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.48
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01
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
ILOGP: 1.47
XLOGP3: -0.92
WLOGP: -2.10

MLOGP:-0.48
Silicos ITLogP: -1.43
Consensus LogP:-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
32101590

[O-]C(=O)CN(S(=O)(=O)C)Cc1ccncc1
Physiochemical Properties
Formula: C9H11N2O4S
Mol.Weight: 243.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 0
MR: 55.31
TPSA: 98.78

Lipophilicity
ILOGP: 0.81
XLOGP3: -0.47
WLOGP: -0.48

MLOGP:-1.14
Silicos ITLogP: -0.59
Consensus LogP:-0.37

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

Ali
LogS: -1.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.072800
Class: Very soluble

SilicosIT
LogS: -1.86
Solubility(mg/ml): 3.330000
Solubility(mol/l): 0.013700
Class: 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: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.02
77431772

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
ILOGP: 1.70
XLOGP3: 0.02
WLOGP: -0.89

MLOGP:0.34
Silicos ITLogP: -0.68
Consensus LogP:0.10

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
83365523

[O-]C(=O)C[C@@H]([NH3+])C(=O)NCc1cccnc1N
Physiochemical Properties
Formula: C10H14N4O3
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 59.63
TPSA: 135.78

Lipophilicity
ILOGP: 0.28
XLOGP3: -3.49
WLOGP: -3.11

MLOGP:-4.97
Silicos ITLogP: -0.81
Consensus LogP:-2.42

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

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

SilicosIT
LogS: -1.55
Solubility(mg/ml): 6.760000
Solubility(mol/l): 0.028400
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: -10.23
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.31
37415752

[O-]C(=O)[C@H](NC(=O)[C@H]1COc2c(C1)cccc2)C
Physiochemical Properties
Formula: C13H14NO4
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 62.65
TPSA: 78.46

Lipophilicity
ILOGP: 1.62
XLOGP3: 1.21
WLOGP: -0.51

MLOGP:0.77
Silicos ITLogP: 1.31
Consensus LogP:0.88

Water solubility
ESOL
LogS: -2.12
Solubility(mg/ml): 1.870000
Solubility(mol/l): 0.007510
Class: Soluble

Ali
LogS: -2.45
Solubility(mg/ml): 0.872000
Solubility(mol/l): 0.003510
Class: Soluble

SilicosIT
LogS: -2.55
Solubility(mg/ml): 0.695000
Solubility(mol/l): 0.002800
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.96
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.89
42615959

[O-]C(=O)CCC(=O)N1CCCN(CC1)C(=O)C
Physiochemical Properties
Formula: C11H17N2O4
Mol.Weight: 241.26
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.73
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 0
MR: 66.73
TPSA: 80.75

Lipophilicity
ILOGP: 1.43
XLOGP3: -1.22
WLOGP: -2.16

MLOGP:-0.29
Silicos ITLogP: 0.02
Consensus LogP:-0.44

Water solubility
ESOL
LogS: -0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.579000
Class: Very soluble

Ali
LogS: 0.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.040000
Class: Highly soluble

SilicosIT
LogS: -0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.384000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.64
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: 2.02
82330560

[O-]C(=O)C[C@H](N(C(=O)N)Cc1ccccn1)C
Physiochemical Properties
Formula: C11H14N3O3
Mol.Weight: 236.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 59.26
TPSA: 99.35

Lipophilicity
ILOGP: 1.17
XLOGP3: -0.46
WLOGP: -0.66

MLOGP:-0.06
Silicos ITLogP: -0.20
Consensus LogP:-0.04

Water solubility
ESOL
LogS: -0.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.132000
Class: Very soluble

Ali
LogS: -1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.069100
Class: Very soluble

SilicosIT
LogS: -1.58
Solubility(mg/ml): 6.260000
Solubility(mol/l): 0.026500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.07
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.31
36838134

CCC[C@@H](C(=O)[O-])NS(=O)(=O)C
Physiochemical Properties
Formula: C6H12NO4S
Mol.Weight: 194.23
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 42.55
TPSA: 94.68

Lipophilicity
ILOGP: 1.00
XLOGP3: 0.21
WLOGP: -0.46

MLOGP:-2.90
Silicos ITLogP: -0.75
Consensus LogP:-0.58

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

Ali
LogS: -1.76
Solubility(mg/ml): 3.400000
Solubility(mol/l): 0.017500
Class: Very soluble

SilicosIT
LogS: -0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.136000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.34
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.63
19965596

[O-]C(=O)[C@H]1Cc2c(N1S(=O)(=O)N)cccc2
Physiochemical Properties
Formula: C9H9N2O4S
Mol.Weight: 241.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 1
MR: 57.94
TPSA: 111.91

Lipophilicity
ILOGP: 0.60
XLOGP3: 0.06
WLOGP: -0.93

MLOGP:0.35
Silicos ITLogP: -1.36
Consensus LogP:-0.26

Water solubility
ESOL
LogS: -1.52
Solubility(mg/ml): 7.300000
Solubility(mol/l): 0.030300
Class: Very soluble

Ali
LogS: -1.96
Solubility(mg/ml): 2.620000
Solubility(mol/l): 0.010900
Class: Very soluble

SilicosIT
LogS: -1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.099800
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.73
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.59
82308605

[O-]C(=O)CS(=O)(=O)N(c1ccccc1N)C
Physiochemical Properties
Formula: C9H11N2O4S
Mol.Weight: 243.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 58.65
TPSA: 111.91

Lipophilicity
ILOGP: 0.89
XLOGP3: -0.02
WLOGP: -0.13

MLOGP:-0.21
Silicos ITLogP: -1.13
Consensus LogP:-0.12

Water solubility
ESOL
LogS: -1.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.044800
Class: Very soluble

Ali
LogS: -1.88
Solubility(mg/ml): 3.200000
Solubility(mol/l): 0.013200
Class: Very soluble

SilicosIT
LogS: -1.47
Solubility(mg/ml): 8.200000
Solubility(mol/l): 0.033700
Class: 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: 1
Leadlikeness: 1
Synthetic Accessibility: 2.39
19470253

[O-]C(=O)[C@@H]1CCCN1S(=O)(=O)N
Physiochemical Properties
Formula: C5H9N2O4S
Mol.Weight: 193.20
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 2
H-bond acceptors: 6
H-bond donors: 1
MR: 42.35
TPSA: 111.91

Lipophilicity
ILOGP: 0.22
XLOGP3: -1.04
WLOGP: -1.90

MLOGP:-1.04
Silicos ITLogP: -2.10
Consensus LogP:-1.17

Water solubility
ESOL
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.562000
Class: Very soluble

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

SilicosIT
LogS: 0.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.140000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.22
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: 2.55
61937734

O=C(N1CCOCCC1)NC(C(=O)[O-])(C)C
Physiochemical Properties
Formula: C10H17N2O4
Mol.Weight: 229.25
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 59.22
TPSA: 81.70

Lipophilicity
ILOGP: 1.51
XLOGP3: -0.28
WLOGP: -1.43

MLOGP:-0.07
Silicos ITLogP: -0.24
Consensus LogP:-0.10

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

Ali
LogS: -0.98
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.106000
Class: Very soluble

SilicosIT
LogS: -0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.282000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.90
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.32
9319755

[O-]C(=O)[C@H]1Nc2cc(C)ccc2S(=O)(=O)N1
Physiochemical Properties
Formula: C9H9N2O4S
Mol.Weight: 241.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 1
H-bond acceptors: 5
H-bond donors: 2
MR: 61.17
TPSA: 106.71

Lipophilicity
ILOGP: 0.23
XLOGP3: 0.74
WLOGP: -1.10

MLOGP:-4.63
Silicos ITLogP: -0.39
Consensus LogP:-1.03

Water solubility
ESOL
LogS: -2.01
Solubility(mg/ml): 2.340000
Solubility(mol/l): 0.009700
Class: Soluble

Ali
LogS: -2.56
Solubility(mg/ml): 0.664000
Solubility(mol/l): 0.002750
Class: Soluble

SilicosIT
LogS: -2.23
Solubility(mg/ml): 1.400000
Solubility(mol/l): 0.005820
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.31
20254485

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66
34187903

[O-]C(=O)[C@@H]1NC(=O)N(S(=O)(=O)C1)C
Physiochemical Properties
Formula: C5H7N2O5S
Mol.Weight: 207.18
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 1
H-bond acceptors: 5
H-bond donors: 1
MR: 46.95
TPSA: 114.99

Lipophilicity
ILOGP: 0.25
XLOGP3: -1.47
WLOGP: -2.59

MLOGP:-2.34
Silicos ITLogP: -1.92
Consensus LogP:-1.61

Water solubility
ESOL
LogS: -0.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.737000
Class: Very soluble

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

SilicosIT
LogS: 0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.550000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.61
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.31
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
ILOGP: 0.18
XLOGP3: -6.48
WLOGP: -5.62

MLOGP:-7.67
Silicos ITLogP: -1.84
Consensus LogP:-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
15869375

[O-]C(=O)CCS(=O)(=O)c1ncn[nH]1
Physiochemical Properties
Formula: C5H6N3O4S
Mol.Weight: 204.18
Heavy atoms: 13
Aromatic heavy atoms:5
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 38.92
TPSA: 124.22

Lipophilicity
ILOGP: -0.08
XLOGP3: -0.95
WLOGP: -1.20

MLOGP:-1.79
Silicos ITLogP: -0.48
Consensus LogP:-0.90

Water solubility
ESOL
LogS: -0.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.296000
Class: Very soluble

Ali
LogS: -1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.067000
Class: Very soluble

SilicosIT
LogS: -0.98
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.105000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.22
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
82931739

[O-]C(=O)C[C@@H](c1[n-]c2c(n1)ccnc2)[NH3+]
Physiochemical Properties
Formula: C9H9N4O2
Mol.Weight: 205.19
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 51.23
TPSA: 106.44

Lipophilicity
ILOGP: 0.08
XLOGP3: -3.44
WLOGP: -2.31

MLOGP:-4.69
Silicos ITLogP: 0.49
Consensus LogP:-1.98

Water solubility
ESOL
LogS: 0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.440000
Class: Highly soluble

Ali
LogS: 1.78
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: -9.99
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: 2.36
37657372

C[C@@H](C(=O)[O-])NS(=O)(=O)C(C)C
Physiochemical Properties
Formula: C6H12NO4S
Mol.Weight: 194.23
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 42.55
TPSA: 94.68

Lipophilicity
ILOGP: 0.95
XLOGP3: 0.13
WLOGP: -0.47

MLOGP:-2.90
Silicos ITLogP: -0.93
Consensus LogP:-0.64

Water solubility
ESOL
LogS: -0.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.137000
Class: Very soluble

Ali
LogS: -1.67
Solubility(mg/ml): 4.110000
Solubility(mol/l): 0.021200
Class: Very soluble

SilicosIT
LogS: -0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.321000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.39
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94
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
ILOGP: -0.63
XLOGP3: -1.29
WLOGP: -1.88

MLOGP:-4.09
Silicos ITLogP: -1.74
Consensus LogP:-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
37657338

CC(S(=O)(=O)N(CC(=O)[O-])C)C
Physiochemical Properties
Formula: C6H12NO4S
Mol.Weight: 194.23
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 42.65
TPSA: 85.89

Lipophilicity
ILOGP: 0.75
XLOGP3: -0.09
WLOGP: -0.51

MLOGP:-0.68
Silicos ITLogP: -1.20
Consensus LogP:-0.35

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

Ali
LogS: -1.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.054800
Class: Very soluble

SilicosIT
LogS: -0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.733000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.55
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: 2.44
52136747

O=C(N[C@H](c1[n-]nnn1)C)Cc1cccc(c1)C
Physiochemical Properties
Formula: C12H14N5O
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 64.99
TPSA: 80.66

Lipophilicity
ILOGP: 0.74
XLOGP3: 1.06
WLOGP: 0.23

MLOGP:1.32
Silicos ITLogP: 1.90
Consensus LogP:1.05

Water solubility
ESOL
LogS: -2.14
Solubility(mg/ml): 1.750000
Solubility(mol/l): 0.007170
Class: Soluble

Ali
LogS: -2.35
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004520
Class: Soluble

SilicosIT
LogS: -4.24
Solubility(mg/ml): 0.014000
Solubility(mol/l): 0.000057
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
40471749

[O-]C(=O)[C@H](NC(=O)[C@H]1CNc2c(O1)cccc2)C
Physiochemical Properties
Formula: C12H13N2O4
Mol.Weight: 249.24
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 65.12
TPSA: 90.49

Lipophilicity
ILOGP: 0.88
XLOGP3: 1.03
WLOGP: -1.46

MLOGP:-0.05
Silicos ITLogP: 0.38
Consensus LogP:0.16

Water solubility
ESOL
LogS: -2.02
Solubility(mg/ml): 2.400000
Solubility(mol/l): 0.009620
Class: Soluble

Ali
LogS: -2.52
Solubility(mg/ml): 0.752000
Solubility(mol/l): 0.003020
Class: Soluble

SilicosIT
LogS: -2.33
Solubility(mg/ml): 1.180000
Solubility(mol/l): 0.004730
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.02
19506758

CC([C@@H](C(=O)[O-])NS(=O)(=O)N)C
Physiochemical Properties
Formula: C5H11N2O4S
Mol.Weight: 195.22
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 40.45
TPSA: 120.70

Lipophilicity
ILOGP: 0.19
XLOGP3: -0.38
WLOGP: -1.37

MLOGP:-2.87
Silicos ITLogP: -1.98
Consensus LogP:-1.28

Water solubility
ESOL
LogS: -0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.284000
Class: Very soluble

Ali
LogS: -1.69
Solubility(mg/ml): 3.970000
Solubility(mol/l): 0.020300
Class: Very soluble

SilicosIT
LogS: 0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.790000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.76
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: 2.75
24632618

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

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

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

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.59
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.64
33434397

C[C@H](C(=O)[O-])NC(=O)CN(c1ccccc1)C
Physiochemical Properties
Formula: C12H15N2O3
Mol.Weight: 235.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 62.71
TPSA: 72.47

Lipophilicity
ILOGP: 1.31
XLOGP3: 1.39
WLOGP: -0.62

MLOGP:0.89
Silicos ITLogP: 0.40
Consensus LogP:0.67

Water solubility
ESOL
LogS: -2.04
Solubility(mg/ml): 2.150000
Solubility(mol/l): 0.009130
Class: Soluble

Ali
LogS: -2.52
Solubility(mg/ml): 0.718000
Solubility(mol/l): 0.003050
Class: Soluble

SilicosIT
LogS: -2.34
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004540
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.10
26392786

[O-]C(=O)[C@H]1NC(=NS(=O)(=O)C1)[O-]
Physiochemical Properties
Formula: C4H4N2O5S
Mol.Weight: 192.15
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 1
H-bond acceptors: 6
H-bond donors: 1
MR: 41.38
TPSA: 130.10

Lipophilicity
ILOGP: 0.02
XLOGP3: -1.33
WLOGP: -2.86

MLOGP:-4.56
Silicos ITLogP: -1.16
Consensus LogP:-1.98

Water solubility
ESOL
LogS: -0.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.746000
Class: Very soluble

Ali
LogS: -0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.125000
Class: Very soluble

SilicosIT
LogS: 0.71
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.090000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.42
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.71
82796551

[O-]C(=O)CCNC(=O)[C@@H]1CNCc2c1cccc2
Physiochemical Properties
Formula: C13H15N2O3
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 67.84
TPSA: 81.26

Lipophilicity
ILOGP: 1.42
XLOGP3: -2.47
WLOGP: -1.40

MLOGP:0.50
Silicos ITLogP: 1.16
Consensus LogP:-0.16

Water solubility
ESOL
LogS: 0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.850000
Class: Highly soluble

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

SilicosIT
LogS: -3.24
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000578
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.56
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.49
82379184

[O-]C(=O)Cc1nonc1S(=O)(=O)C
Physiochemical Properties
Formula: C5H5N2O5S
Mol.Weight: 205.17
Heavy atoms: 13
Aromatic heavy atoms:5
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 7
H-bond donors: 0
MR: 36.99
TPSA: 121.57

Lipophilicity
ILOGP: 0.28
XLOGP3: -1.18
WLOGP: -1.15

MLOGP:-1.39
Silicos ITLogP: -0.48
Consensus LogP:-0.78

Water solubility
ESOL
LogS: -0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.351000
Class: Very soluble

Ali
LogS: -0.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.132000
Class: Very soluble

SilicosIT
LogS: -0.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.109000
Class: 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: 3
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10
19476533

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
ILOGP: -0.20
XLOGP3: -1.97
WLOGP: -2.64

MLOGP:-4.08
Silicos ITLogP: -2.69
Consensus LogP:-2.32

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
71562890

[O-]C(=O)CCc1nnc(s1)Cc1ccccc1
Physiochemical Properties
Formula: C12H11N2O2S
Mol.Weight: 247.29
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 0
MR: 63.77
TPSA: 94.15

Lipophilicity
ILOGP: 1.89
XLOGP3: 2.12
WLOGP: 0.81

MLOGP:1.34
Silicos ITLogP: 3.53
Consensus LogP:1.94

Water solubility
ESOL
LogS: -2.86
Solubility(mg/ml): 0.343000
Solubility(mol/l): 0.001390
Class: Soluble

Ali
LogS: -3.73
Solubility(mg/ml): 0.046200
Solubility(mol/l): 0.000187
Class: Soluble

SilicosIT
LogS: -4.03
Solubility(mg/ml): 0.023000
Solubility(mol/l): 0.000093
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: -6.30
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: 2.80
83323577

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
ILOGP: -0.69
XLOGP3: -2.67
WLOGP: -0.53

MLOGP:-0.07
Silicos ITLogP: -0.99
Consensus LogP:-0.99

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
20082588

C[C@H](C(=O)[O-])NS(=O)(=O)C(F)F
Physiochemical Properties
Formula: C4H6F2NO4S
Mol.Weight: 202.16
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 1
MR: 33.04
TPSA: 94.68

Lipophilicity
ILOGP: 0.39
XLOGP3: 0.28
WLOGP: 0.19

MLOGP:-3.27
Silicos ITLogP: -0.66
Consensus LogP:-0.61

Water solubility
ESOL
LogS: -1.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.098700
Class: Very soluble

Ali
LogS: -1.83
Solubility(mg/ml): 2.990000
Solubility(mol/l): 0.014800
Class: Very soluble

SilicosIT
LogS: -0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.525000
Class: 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: 2
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.73
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
ILOGP: 1.67
XLOGP3: 0.74
WLOGP: -0.36

MLOGP:0.77
Silicos ITLogP: 1.59
Consensus LogP: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
50421692

[O-]C(=O)[C@H](NC(=O)N[C@H](c1nncn1C)C)C
Physiochemical Properties
Formula: C9H14N5O3
Mol.Weight: 240.24
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 56.31
TPSA: 111.97

Lipophilicity
ILOGP: 0.83
XLOGP3: -1.20
WLOGP: -2.01

MLOGP:-0.57
Silicos ITLogP: -1.35
Consensus LogP:-0.86

Water solubility
ESOL
LogS: -0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.403000
Class: Very soluble

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

SilicosIT
LogS: -0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.187000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.62
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: 3.35
82302220

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

Lipophilicity
ILOGP: 1.30
XLOGP3: -2.22
WLOGP: -1.71

MLOGP:-3.07
Silicos ITLogP: 0.61
Consensus LogP:-1.02

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

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

SilicosIT
LogS: -2.31
Solubility(mg/ml): 1.160000
Solubility(mol/l): 0.004910
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.32
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
75855442

C[C@H](c1cnn(c1)Cc1ccccc1)CC(=O)[O-]
Physiochemical Properties
Formula: C14H15N2O2
Mol.Weight: 243.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 0
MR: 67.19
TPSA: 57.95

Lipophilicity
ILOGP: 1.88
XLOGP3: 1.91
WLOGP: 1.17

MLOGP:1.87
Silicos ITLogP: 2.11
Consensus LogP:1.79

Water solubility
ESOL
LogS: -2.67
Solubility(mg/ml): 0.516000
Solubility(mol/l): 0.002120
Class: Soluble

Ali
LogS: -2.75
Solubility(mg/ml): 0.432000
Solubility(mol/l): 0.001780
Class: Soluble

SilicosIT
LogS: -3.55
Solubility(mg/ml): 0.068300
Solubility(mol/l): 0.000281
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.43
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
3798622

[O-]C(=O)[C@H]1Nc2ccccc2S(=O)(=O)N1
Physiochemical Properties
Formula: C8H7N2O4S
Mol.Weight: 227.22
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.12
Rotatable bonds: 1
H-bond acceptors: 5
H-bond donors: 2
MR: 56.21
TPSA: 106.71

Lipophilicity
ILOGP: 0.35
XLOGP3: 0.37
WLOGP: -1.41

MLOGP:-4.94
Silicos ITLogP: -0.84
Consensus LogP:-1.30

Water solubility
ESOL
LogS: -1.71
Solubility(mg/ml): 4.410000
Solubility(mol/l): 0.019400
Class: Very soluble

Ali
LogS: -2.18
Solubility(mg/ml): 1.510000
Solubility(mol/l): 0.006670
Class: Soluble

SilicosIT
LogS: -1.85
Solubility(mg/ml): 3.220000
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: -7.42
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: 3.30
19978587

O=C(N[C@H](C(=O)[O-])C)NCc1ccccc1C
Physiochemical Properties
Formula: C12H15N2O3
Mol.Weight: 235.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 61.62
TPSA: 81.26

Lipophilicity
ILOGP: 1.37
XLOGP3: 1.22
WLOGP: -0.22

MLOGP:1.43
Silicos ITLogP: 0.98
Consensus LogP:0.96

Water solubility
ESOL
LogS: -1.93
Solubility(mg/ml): 2.750000
Solubility(mol/l): 0.011700
Class: Very soluble

Ali
LogS: -2.52
Solubility(mg/ml): 0.705000
Solubility(mol/l): 0.002990
Class: Soluble

SilicosIT
LogS: -3.06
Solubility(mg/ml): 0.206000
Solubility(mol/l): 0.000875
Class: 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: 2.15
37406523

[O-]C(=O)CNS(=O)(=O)c1cc(sc1C)C
Physiochemical Properties
Formula: C8H10NO4S2
Mol.Weight: 248.30
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 54.78
TPSA: 122.92

Lipophilicity
ILOGP: 1.41
XLOGP3: 0.96
WLOGP: 0.47

MLOGP:-2.55
Silicos ITLogP: 1.30
Consensus LogP:0.32

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

Ali
LogS: -3.13
Solubility(mg/ml): 0.185000
Solubility(mol/l): 0.000744
Class: Soluble

SilicosIT
LogS: -2.20
Solubility(mg/ml): 1.560000
Solubility(mol/l): 0.006280
Class: 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: 3.05
82931737

[O-]C(=O)C[C@@H](c1nc2c([nH]1)nccc2)N
Physiochemical Properties
Formula: C9H9N4O2
Mol.Weight: 205.19
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 51.01
TPSA: 107.72

Lipophilicity
ILOGP: 0.50
XLOGP3: -3.10
WLOGP: -1.23

MLOGP:-1.01
Silicos ITLogP: 0.49
Consensus LogP:-0.87

Water solubility
ESOL
LogS: 0.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.930000
Class: Highly soluble

Ali
LogS: 1.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.01
Solubility(mg/ml): 1.990000
Solubility(mol/l): 0.009710
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.75
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42
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
ILOGP: 0.22
XLOGP3: -0.78
WLOGP: -1.48

MLOGP:-0.34
Silicos ITLogP: 0.32
Consensus LogP:-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
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
ILOGP: -0.34
XLOGP3: -4.42
WLOGP: -5.54

MLOGP:-5.87
Silicos ITLogP: -2.12
Consensus LogP:-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
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
ILOGP: 0.40
XLOGP3: -2.83
WLOGP: -3.96

MLOGP:-4.36
Silicos ITLogP: -0.99
Consensus LogP:-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
76635192

CC[C@@H](C(=O)Nc1cccc(c1C)C)CC(=O)[O-]
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: 69.74
TPSA: 69.23

Lipophilicity
ILOGP: 1.99
XLOGP3: 1.71
WLOGP: 1.22

MLOGP:2.25
Silicos ITLogP: 2.65
Consensus LogP:1.96

Water solubility
ESOL
LogS: -2.31
Solubility(mg/ml): 1.220000
Solubility(mol/l): 0.004930
Class: Soluble

Ali
LogS: -2.78
Solubility(mg/ml): 0.413000
Solubility(mol/l): 0.001660
Class: Soluble

SilicosIT
LogS: -3.80
Solubility(mg/ml): 0.039600
Solubility(mol/l): 0.000160
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.60
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
71384811

O=C(Cn1ccc2c1cccc2)N[C@@H](C(=O)[O-])C
Physiochemical Properties
Formula: C13H13N2O3
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 65.26
TPSA: 74.16

Lipophilicity
ILOGP: 1.33
XLOGP3: 1.44
WLOGP: -0.10

MLOGP:0.60
Silicos ITLogP: 0.84
Consensus LogP:0.82

Water solubility
ESOL
LogS: -2.31
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.004920
Class: Soluble

Ali
LogS: -2.60
Solubility(mg/ml): 0.612000
Solubility(mol/l): 0.002500
Class: Soluble

SilicosIT
LogS: -2.68
Solubility(mg/ml): 0.514000
Solubility(mol/l): 0.002090
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.77
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24
57217640

[O-]C(=O)[C@H]1Oc2ccccc2S(=O)(=O)C1
Physiochemical Properties
Formula: C9H7O5S
Mol.Weight: 227.21
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 1
H-bond acceptors: 5
H-bond donors: 0
MR: 48.55
TPSA: 91.88

Lipophilicity
ILOGP: 0.83
XLOGP3: 0.53
WLOGP: 0.05

MLOGP:0.21
Silicos ITLogP: 0.35
Consensus LogP:0.40

Water solubility
ESOL
LogS: -1.81
Solubility(mg/ml): 3.500000
Solubility(mol/l): 0.015400
Class: Very soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.120000
Solubility(mol/l): 0.009320
Class: Soluble

SilicosIT
LogS: -1.76
Solubility(mg/ml): 3.900000
Solubility(mol/l): 0.017200
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.31
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.43
76094206

O[C@H]1CCc2c(C1)[nH+]cn2CCC(=O)[O-]
Physiochemical Properties
Formula: C10H14N2O3
Mol.Weight: 210.23
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 52.42
TPSA: 79.43

Lipophilicity
ILOGP: 1.20
XLOGP3: -0.45
WLOGP: -1.71

MLOGP:-0.22
Silicos ITLogP: 0.43
Consensus LogP:-0.15

Water solubility
ESOL
LogS: -0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.123000
Class: Very soluble

Ali
LogS: -0.75
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.177000
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: -7.90
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.03
52127580

O=C(NC(C(=O)[O-])(C)C)Cc1cccc(c1)C
Physiochemical Properties
Formula: C13H16NO3
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 63.28
TPSA: 69.23

Lipophilicity
ILOGP: 1.80
XLOGP3: 1.68
WLOGP: 0.18

MLOGP:1.72
Silicos ITLogP: 1.97
Consensus LogP:1.47

Water solubility
ESOL
LogS: -2.28
Solubility(mg/ml): 1.220000
Solubility(mol/l): 0.005220
Class: Soluble

Ali
LogS: -2.75
Solubility(mg/ml): 0.418000
Solubility(mol/l): 0.001780
Class: Soluble

SilicosIT
LogS: -3.39
Solubility(mg/ml): 0.094600
Solubility(mol/l): 0.000404
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.54
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.66
19477748

CC[C@H]([C@@H](C(=O)[O-])NS(=O)(=O)N)C
Physiochemical Properties
Formula: C6H13N2O4S
Mol.Weight: 209.24
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 2
MR: 45.26
TPSA: 120.70

Lipophilicity
ILOGP: -0.21
XLOGP3: -0.03
WLOGP: -0.98

MLOGP:-2.49
Silicos ITLogP: -1.67
Consensus LogP:-1.07

Water solubility
ESOL
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.163000
Class: Very soluble

Ali
LogS: -2.05
Solubility(mg/ml): 1.840000
Solubility(mol/l): 0.008820
Class: Soluble

SilicosIT
LogS: -0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.700000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.60
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.14
96880881

CCc1ccc2c(c1)C[C@H](CN2C(=O)C)C(=O)[O-]
Physiochemical Properties
Formula: C14H16NO3
Mol.Weight: 246.28
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 0
MR: 70.66
TPSA: 60.44

Lipophilicity
ILOGP: 2.07
XLOGP3: 1.64
WLOGP: 0.14

MLOGP:1.86
Silicos ITLogP: 2.00
Consensus LogP:1.54

Water solubility
ESOL
LogS: -2.45
Solubility(mg/ml): 0.876000
Solubility(mol/l): 0.003560
Class: Soluble

Ali
LogS: -2.52
Solubility(mg/ml): 0.740000
Solubility(mol/l): 0.003000
Class: Soluble

SilicosIT
LogS: -2.84
Solubility(mg/ml): 0.355000
Solubility(mol/l): 0.001440
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.64
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: 2.51
72416561

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

Lipophilicity
ILOGP: 1.07
XLOGP3: 0.12
WLOGP: -1.86

MLOGP:0.13
Silicos ITLogP: 0.80
Consensus LogP:0.05

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.63
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.22
15967901

[O-]C(=O)[C@H](NC(=O)[C@@H]1NCc2c(C1)cccc2)C
Physiochemical Properties
Formula: C13H15N2O3
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 67.84
TPSA: 81.26

Lipophilicity
ILOGP: 1.57
XLOGP3: -1.58
WLOGP: -1.58

MLOGP:0.50
Silicos ITLogP: 0.99
Consensus LogP:-0.02

Water solubility
ESOL
LogS: -0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.436000
Class: Very soluble

Ali
LogS: 0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.410000
Class: Highly soluble

SilicosIT
LogS: -2.86
Solubility(mg/ml): 0.338000
Solubility(mol/l): 0.001370
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.93
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.63
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
ILOGP: 0.24
XLOGP3: -1.44
WLOGP: -1.74

MLOGP:-1.06
Silicos ITLogP: -1.83
Consensus LogP:-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
32012372

CN(S(=O)(=O)N(C)C)CCC(=O)[O-]
Physiochemical Properties
Formula: C6H13N2O4S
Mol.Weight: 209.24
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 0
MR: 45.54
TPSA: 89.13

Lipophilicity
ILOGP: 1.09
XLOGP3: -1.08
WLOGP: -1.05

MLOGP:-0.27
Silicos ITLogP: -2.15
Consensus LogP:-0.69

Water solubility
ESOL
LogS: -0.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.747000
Class: Very soluble

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

SilicosIT
LogS: 0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.480000
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: -8.34
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30
1561883

[O-]C(=O)CNS(=O)(=O)Cc1ccccc1
Physiochemical Properties
Formula: C9H10NO4S
Mol.Weight: 228.24
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 52.62
TPSA: 94.68

Lipophilicity
ILOGP: -0.07
XLOGP3: 0.42
WLOGP: -0.22

MLOGP:-2.15
Silicos ITLogP: -0.01
Consensus LogP:-0.40

Water solubility
ESOL
LogS: -1.49
Solubility(mg/ml): 7.460000
Solubility(mol/l): 0.032700
Class: Very soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.420000
Solubility(mol/l): 0.010600
Class: Very soluble

SilicosIT
LogS: -2.56
Solubility(mg/ml): 0.621000
Solubility(mol/l): 0.002720
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.39
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
40912143

CNC(=O)CNC(=O)NC(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: 7
H-bond acceptors: 4
H-bond donors: 3
MR: 49.63
TPSA: 110.36

Lipophilicity
ILOGP: 0.73
XLOGP3: -1.10
WLOGP: -2.44

MLOGP:-0.79
Silicos ITLogP: -1.38
Consensus LogP:-1.00

Water solubility
ESOL
LogS: -0.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.943000
Class: Very soluble

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

SilicosIT
LogS: -0.93
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.118000
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: -8.40
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
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
ILOGP: 0.69
XLOGP3: -1.26
WLOGP: -1.40

MLOGP:-0.65
Silicos ITLogP: -2.02
Consensus LogP:-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
13524534

CC[C@H]([C@@H](C(=O)[O-])[NH3+])C(=O)[O-]
Physiochemical Properties
Formula: C6H10NO4
Mol.Weight: 160.15
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 34.58
TPSA: 107.90

Lipophilicity
ILOGP: 0.49
XLOGP3: -2.94
WLOGP: -3.88

MLOGP:-4.27
Silicos ITLogP: -1.00
Consensus LogP:-2.32

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

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

SilicosIT
LogS: 0.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.130000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.36
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
51071706

Nc1cccc(n1)C(=O)N[C@H](c1[n-]nnn1)C
Physiochemical Properties
Formula: C9H10N7O
Mol.Weight: 232.22
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 57.64
TPSA: 119.57

Lipophilicity
ILOGP: 0.44
XLOGP3: -0.33
WLOGP: -1.02

MLOGP:-0.20
Silicos ITLogP: -0.14
Consensus LogP:-0.25

Water solubility
ESOL
LogS: -1.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.051700
Class: Very soluble

Ali
LogS: -1.72
Solubility(mg/ml): 4.430000
Solubility(mol/l): 0.019100
Class: Very soluble

SilicosIT
LogS: -2.72
Solubility(mg/ml): 0.442000
Solubility(mol/l): 0.001910
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.95
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51
37434933

C[C@H](C(=O)[O-])NC(=O)C1(CCC1)c1ccccc1
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: 65.66
TPSA: 69.23

Lipophilicity
ILOGP: 1.87
XLOGP3: 2.02
WLOGP: 0.36

MLOGP:1.59
Silicos ITLogP: 2.15
Consensus LogP:1.60

Water solubility
ESOL
LogS: -2.56
Solubility(mg/ml): 0.684000
Solubility(mol/l): 0.002780
Class: Soluble

Ali
LogS: -3.10
Solubility(mg/ml): 0.195000
Solubility(mol/l): 0.000792
Class: Soluble

SilicosIT
LogS: -3.31
Solubility(mg/ml): 0.120000
Solubility(mol/l): 0.000489
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.37
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17
11891726

CCS(=O)(=O)NCCC(=O)[O-]
Physiochemical Properties
Formula: C5H10NO4S
Mol.Weight: 180.20
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 37.74
TPSA: 94.68

Lipophilicity
ILOGP: 0.43
XLOGP3: -0.81
WLOGP: -0.85

MLOGP:-1.06
Silicos ITLogP: -0.92
Consensus LogP:-0.64

Water solubility
ESOL
LogS: -0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.764000
Class: Very soluble

Ali
LogS: -0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.200000
Class: Very soluble

SilicosIT
LogS: -0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.147000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.97
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
75492097

C#CCS(=O)(=O)c1ccccc1C(=O)[O-]
Physiochemical Properties
Formula: C10H7O4S
Mol.Weight: 223.23
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 52.33
TPSA: 82.65

Lipophilicity
ILOGP: 1.07
XLOGP3: 0.80
WLOGP: 0.62

MLOGP:1.65
Silicos ITLogP: 1.07
Consensus LogP:1.04

Water solubility
ESOL
LogS: -1.83
Solubility(mg/ml): 3.330000
Solubility(mol/l): 0.014900
Class: Very soluble

Ali
LogS: -2.12
Solubility(mg/ml): 1.710000
Solubility(mol/l): 0.007640
Class: Soluble

SilicosIT
LogS: -2.19
Solubility(mg/ml): 1.440000
Solubility(mol/l): 0.006440
Class: 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: 1
Leadlikeness: 1
Synthetic Accessibility: 2.35
77333730

CN1CCCN(S1(=O)=O)CCC(=O)[O-]
Physiochemical Properties
Formula: C7H13N2O4S
Mol.Weight: 221.25
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 3
H-bond acceptors: 6
H-bond donors: 0
MR: 56.06
TPSA: 89.13

Lipophilicity
ILOGP: 1.04
XLOGP3: -0.95
WLOGP: -1.67

MLOGP:-0.31
Silicos ITLogP: -1.28
Consensus LogP:-0.64

Water solubility
ESOL
LogS: -0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.384000
Class: Very soluble

Ali
LogS: -0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.365000
Class: Very soluble

SilicosIT
LogS: 0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.300000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.32
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.47
83382407

[O-]C(=O)C[C@@H]([NH3+])C(=O)NCc1cccc(c1C)C
Physiochemical Properties
Formula: C13H18N2O3
Mol.Weight: 250.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 67.36
TPSA: 96.87

Lipophilicity
ILOGP: 1.51
XLOGP3: -1.89
WLOGP: -1.48

MLOGP:-2.79
Silicos ITLogP: 1.43
Consensus LogP:-0.64

Water solubility
ESOL
LogS: -0.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.888000
Class: Very soluble

Ali
LogS: 0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.380000
Class: Highly soluble

SilicosIT
LogS: -3.05
Solubility(mg/ml): 0.223000
Solubility(mol/l): 0.000889
Class: 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: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.20
36138126

[O-]C(=O)CCC(=O)N(Cc1ccc(cc1C)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: 68.30
TPSA: 60.44

Lipophilicity
ILOGP: 2.18
XLOGP3: 1.38
WLOGP: 0.64

MLOGP:1.98
Silicos ITLogP: 2.38
Consensus LogP:1.71

Water solubility
ESOL
LogS: -2.10
Solubility(mg/ml): 1.970000
Solubility(mol/l): 0.007950
Class: Soluble

Ali
LogS: -2.25
Solubility(mg/ml): 1.390000
Solubility(mol/l): 0.005590
Class: Soluble

SilicosIT
LogS: -3.44
Solubility(mg/ml): 0.090600
Solubility(mol/l): 0.000365
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.61
20082462

FC(S(=O)(=O)NCC(=O)[O-])F
Physiochemical Properties
Formula: C3H4F2NO4S
Mol.Weight: 188.13
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 1
MR: 28.23
TPSA: 94.68

Lipophilicity
ILOGP: -0.42
XLOGP3: -0.13
WLOGP: -0.20

MLOGP:-3.68
Silicos ITLogP: -0.57
Consensus LogP:-1.00

Water solubility
ESOL
LogS: -0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.219000
Class: Very soluble

Ali
LogS: -1.40
Solubility(mg/ml): 7.410000
Solubility(mol/l): 0.039400
Class: Very soluble

SilicosIT
LogS: -0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.569000
Class: 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: 2
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25
54051038

[O-]C(=O)[C@@H](N(C(=O)[C@@H]1Cc2c(O1)cccc2)C)C
Physiochemical Properties
Formula: C13H14NO4
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 62.75
TPSA: 69.67

Lipophilicity
ILOGP: 1.98
XLOGP3: 1.49
WLOGP: -0.41

MLOGP:0.77
Silicos ITLogP: 0.98
Consensus LogP:0.96

Water solubility
ESOL
LogS: -2.30
Solubility(mg/ml): 1.240000
Solubility(mol/l): 0.005010
Class: Soluble

Ali
LogS: -2.56
Solubility(mg/ml): 0.683000
Solubility(mol/l): 0.002750
Class: Soluble

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.810000
Solubility(mol/l): 0.011300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.76
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: 2.89
40574946

[O-]C(=O)[C@H](NC(=O)N(Cc1ccc(o1)C)C)C
Physiochemical Properties
Formula: C11H15N2O4
Mol.Weight: 239.25
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.45
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 58.79
TPSA: 85.61

Lipophilicity
ILOGP: 1.93
XLOGP3: 0.54
WLOGP: -0.28

MLOGP:-0.01
Silicos ITLogP: 0.30
Consensus LogP:0.49

Water solubility
ESOL
LogS: -1.49
Solubility(mg/ml): 7.830000
Solubility(mol/l): 0.032700
Class: Very soluble

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

SilicosIT
LogS: -1.94
Solubility(mg/ml): 2.720000
Solubility(mol/l): 0.011400
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.38
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: 2.89
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
ILOGP: 1.37
XLOGP3: -1.14
WLOGP: -2.02

MLOGP:-0.48
Silicos ITLogP: -1.95
Consensus LogP:-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
76619862

[O-]C(=O)CN(S(=O)(=O)C)C[C@@H]1CCCO1
Physiochemical Properties
Formula: C8H14NO5S
Mol.Weight: 236.27
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.88
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 0
MR: 51.23
TPSA: 95.12

Lipophilicity
ILOGP: 1.33
XLOGP3: -0.49
WLOGP: -0.74

MLOGP:-1.20
Silicos ITLogP: -0.81
Consensus LogP:-0.38

Water solubility
ESOL
LogS: -0.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.216000
Class: Very soluble

Ali
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.091100
Class: Very soluble

SilicosIT
LogS: -0.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.458000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.09
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.85
37434741

O=C(N[C@@H](C(=O)[O-])C)CCn1nc(cc1C)C
Physiochemical Properties
Formula: C11H16N3O3
Mol.Weight: 238.26
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.55
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 60.29
TPSA: 87.05

Lipophilicity
ILOGP: 1.45
XLOGP3: 0.21
WLOGP: -0.86

MLOGP:-0.01
Silicos ITLogP: 0.57
Consensus LogP:0.27

Water solubility
ESOL
LogS: -1.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.053600
Class: Very soluble

Ali
LogS: -1.60
Solubility(mg/ml): 6.020000
Solubility(mol/l): 0.025300
Class: Very soluble

SilicosIT
LogS: -1.81
Solubility(mg/ml): 3.680000
Solubility(mol/l): 0.015500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.60
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.67
53141577

O=C(Cc1cc(C)ccc1C)N[C@@H](C(=O)[O-])C
Physiochemical Properties
Formula: C13H16NO3
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 63.40
TPSA: 69.23

Lipophilicity
ILOGP: 1.69
XLOGP3: 1.86
WLOGP: 0.10

MLOGP:1.72
Silicos ITLogP: 2.25
Consensus LogP:1.52

Water solubility
ESOL
LogS: -2.40
Solubility(mg/ml): 0.942000
Solubility(mol/l): 0.004020
Class: Soluble

Ali
LogS: -2.94
Solubility(mg/ml): 0.272000
Solubility(mol/l): 0.001160
Class: Soluble

SilicosIT
LogS: -3.39
Solubility(mg/ml): 0.094600
Solubility(mol/l): 0.000404
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.41
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
20397901

[O-]C(=O)[C@H](N1CCCCS1(=O)=O)C
Physiochemical Properties
Formula: C7H12NO4S
Mol.Weight: 206.24
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 0
MR: 49.25
TPSA: 85.89

Lipophilicity
ILOGP: 0.98
XLOGP3: 0.00
WLOGP: -0.75

MLOGP:-0.72
Silicos ITLogP: -0.48
Consensus LogP:-0.19

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

Ali
LogS: -1.35
Solubility(mg/ml): 9.110000
Solubility(mol/l): 0.044200
Class: Very soluble

SilicosIT
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.857000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.56
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: 3.04
19511415

[O-]C(=O)CNS(=O)(=O)N
Physiochemical Properties
Formula: C2H5N2O4S
Mol.Weight: 153.14
Heavy atoms: 9
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 6
H-bond donors: 2
MR: 26.03
TPSA: 120.70

Lipophilicity
ILOGP: -0.66
XLOGP3: -1.75
WLOGP: -2.39

MLOGP:-4.25
Silicos ITLogP: -1.84
Consensus LogP:-2.18

Water solubility
ESOL
LogS: 0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.240000
Class: Highly soluble

Ali
LogS: -0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.537000
Class: Very soluble

SilicosIT
LogS: 0.74
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.480000
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: -8.48
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: 2.30
37922811

CNC(=O)C[S@@](=O)c1ccccc1C(=O)[O-]
Physiochemical Properties
Formula: C10H10NO4S
Mol.Weight: 240.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 56.48
TPSA: 105.51

Lipophilicity
ILOGP: 0.90
XLOGP3: 0.02
WLOGP: -0.23

MLOGP:0.50
Silicos ITLogP: -0.03
Consensus LogP:0.23

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

Ali
LogS: -1.79
Solubility(mg/ml): 3.920000
Solubility(mol/l): 0.016300
Class: Very soluble

SilicosIT
LogS: -2.59
Solubility(mg/ml): 0.620000
Solubility(mol/l): 0.002580
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.75
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
83128837

[O-]C(=O)C[C@H]1CC(=O)N(C1)c1nn(c(c1)C)C
Physiochemical Properties
Formula: C11H14N3O3
Mol.Weight: 236.25
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.55
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 62.74
TPSA: 78.26

Lipophilicity
ILOGP: 1.10
XLOGP3: -0.21
WLOGP: -1.16

MLOGP:0.66
Silicos ITLogP: 0.22
Consensus LogP:0.12

Water solubility
ESOL
LogS: -1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.064300
Class: Very soluble

Ali
LogS: -0.98
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.106000
Class: Very soluble

SilicosIT
LogS: -1.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.084300
Class: 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: 2.52
40910818

CN(S(=O)(=O)NC(C(=O)[O-])(C)C)C
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: 1
MR: 45.49
TPSA: 97.92

Lipophilicity
ILOGP: 1.19
XLOGP3: -0.57
WLOGP: -1.01

MLOGP:-2.49
Silicos ITLogP: -2.03
Consensus LogP:-0.98

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

Ali
LogS: -1.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.096400
Class: Very soluble

SilicosIT
LogS: -0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.673000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.98
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.67
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
ILOGP: 1.01
XLOGP3: -0.66
WLOGP: -1.51

MLOGP:-0.07
Silicos ITLogP: -0.87
Consensus LogP:-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
169502

C[S@@](=O)c1ccccc1C(=O)[O-]
Physiochemical Properties
Formula: C8H7O3S
Mol.Weight: 183.20
Heavy atoms: 12
Aromatic heavy atoms:6
Fraction Csp3: 0.12
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 43.87
TPSA: 76.41

Lipophilicity
ILOGP: 1.17
XLOGP3: 0.57
WLOGP: 0.65

MLOGP:1.23
Silicos ITLogP: 0.45
Consensus LogP:0.82

Water solubility
ESOL
LogS: -1.57
Solubility(mg/ml): 4.900000
Solubility(mol/l): 0.026700
Class: Very soluble

Ali
LogS: -1.75
Solubility(mg/ml): 3.280000
Solubility(mol/l): 0.017900
Class: Very soluble

SilicosIT
LogS: -2.18
Solubility(mg/ml): 1.220000
Solubility(mol/l): 0.006670
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.23
75834998

CNS(=O)(=O)N1CCC[C@H]1C(=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: 1
MR: 47.25
TPSA: 97.92

Lipophilicity
ILOGP: 0.45
XLOGP3: -0.64
WLOGP: -1.64

MLOGP:-0.67
Silicos ITLogP: -1.77
Consensus LogP:-0.85

Water solubility
ESOL
LogS: -0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.299000
Class: Very soluble

Ali
LogS: -0.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.114000
Class: Very soluble

SilicosIT
LogS: 0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.450000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.02
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: 2.81
40910580

[O-]C(=O)C(NS(=O)(=O)C(F)(F)F)(C)C
Physiochemical Properties
Formula: C5H7F3NO4S
Mol.Weight: 234.17
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 4
H-bond acceptors: 8
H-bond donors: 1
MR: 37.97
TPSA: 94.68

Lipophilicity
ILOGP: 0.79
XLOGP3: 0.72
WLOGP: 1.30

MLOGP:-2.72
Silicos ITLogP: -0.32
Consensus LogP:-0.05

Water solubility
ESOL
LogS: -1.48
Solubility(mg/ml): 7.730000
Solubility(mol/l): 0.033000
Class: Very soluble

Ali
LogS: -2.29
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.005170
Class: Soluble

SilicosIT
LogS: -0.95
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.113000
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.37
38007391

O=C(NCc1nncn1C)CCC(=O)[O-]
Physiochemical Properties
Formula: C8H11N4O3
Mol.Weight: 211.20
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 1
MR: 48.31
TPSA: 99.94

Lipophilicity
ILOGP: 0.16
XLOGP3: -1.99
WLOGP: -2.19

MLOGP:-1.32
Silicos ITLogP: -0.63
Consensus LogP:-1.19

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

Ali
LogS: 0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.600000
Class: Highly soluble

SilicosIT
LogS: -1.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.095500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.00
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.07
19686041

CCCS(=O)(=O)N1CCC[C@H]1CC(=O)[O-]
Physiochemical Properties
Formula: C9H16NO4S
Mol.Weight: 234.29
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.89
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 58.87
TPSA: 85.89

Lipophilicity
ILOGP: 1.06
XLOGP3: 0.46
WLOGP: 0.03

MLOGP:-0.07
Silicos ITLogP: -0.04
Consensus LogP:0.29

Water solubility
ESOL
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.055900
Class: Very soluble

Ali
LogS: -1.83
Solubility(mg/ml): 3.450000
Solubility(mol/l): 0.014700
Class: Very soluble

SilicosIT
LogS: -1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.099300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.40
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.95
40558977

O=C(Nc1scc(n1)C)NCCC(=O)[O-]
Physiochemical Properties
Formula: C8H10N3O3S
Mol.Weight: 228.25
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 54.03
TPSA: 122.39

Lipophilicity
ILOGP: 1.48
XLOGP3: 0.19
WLOGP: -0.48

MLOGP:-0.25
Silicos ITLogP: 0.92
Consensus LogP:0.37

Water solubility
ESOL
LogS: -1.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.059500
Class: Very soluble

Ali
LogS: -2.32
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004800
Class: Soluble

SilicosIT
LogS: -1.93
Solubility(mg/ml): 2.710000
Solubility(mol/l): 0.011900
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.56
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: 2.53
1731778

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

Lipophilicity
ILOGP: 0.00
XLOGP3: -4.52
WLOGP: -5.40

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03
36983639

[O-]C(=O)CS(=O)(=O)Nc1c(C)nn(c1C)C
Physiochemical Properties
Formula: C8H12N3O4S
Mol.Weight: 246.26
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 56.33
TPSA: 112.50

Lipophilicity
ILOGP: -0.61
XLOGP3: 0.14
WLOGP: -0.58

MLOGP:-1.14
Silicos ITLogP: -0.86
Consensus LogP:-0.61

Water solubility
ESOL
LogS: -1.42
Solubility(mg/ml): 9.310000
Solubility(mol/l): 0.037800
Class: Very soluble

Ali
LogS: -2.06
Solubility(mg/ml): 2.150000
Solubility(mol/l): 0.008730
Class: Soluble

SilicosIT
LogS: -1.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.046500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.70
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: 2.52
19472943

C/C=C/CNC(=O)N[C@@](C(=O)[O-])(CC)C
Physiochemical Properties
Formula: C10H17N2O3
Mol.Weight: 213.25
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 7
H-bond acceptors: 3
H-bond donors: 2
MR: 55.77
TPSA: 81.26

Lipophilicity
ILOGP: 1.57
XLOGP3: 0.96
WLOGP: -0.22

MLOGP:1.03
Silicos ITLogP: 0.33
Consensus LogP:0.73

Water solubility
ESOL
LogS: -1.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.049500
Class: Very soluble

Ali
LogS: -2.25
Solubility(mg/ml): 1.190000
Solubility(mol/l): 0.005570
Class: Soluble

SilicosIT
LogS: -1.42
Solubility(mg/ml): 8.050000
Solubility(mol/l): 0.037800
Class: 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: 1
Leadlikeness: 1
Synthetic Accessibility: 2.68
83363136

[O-]C(=O)C[C@H](C(=O)NCc1cccc(c1)C)[NH3+]
Physiochemical Properties
Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 62.40
TPSA: 96.87

Lipophilicity
ILOGP: 1.09
XLOGP3: -2.26
WLOGP: -1.79

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03
75615441

[O-]C(=O)C[C@@H]1[N-]S(=O)(=O)N(C1=O)C
Physiochemical Properties
Formula: C5H6N2O5S
Mol.Weight: 206.18
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 2
H-bond acceptors: 6
H-bond donors: 0
MR: 45.59
TPSA: 102.96

Lipophilicity
ILOGP: 0.00
XLOGP3: -1.64
WLOGP: -2.10

MLOGP:-1.93
Silicos ITLogP: -1.84
Consensus LogP:-1.50

Water solubility
ESOL
LogS: 0.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.110000
Class: Highly soluble

Ali
LogS: -0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.974000
Class: Very soluble

SilicosIT
LogS: 0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.660000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.72
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.85
57905422

[O-]C(=O)C[C@H](C(=O)[O-])NS(=O)(=O)C
Physiochemical Properties
Formula: C5H7NO6S
Mol.Weight: 209.18
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 5
H-bond acceptors: 7
H-bond donors: 1
MR: 37.57
TPSA: 134.81

Lipophilicity
ILOGP: -0.65
XLOGP3: -1.54
WLOGP: -3.13

MLOGP:-4.16
Silicos ITLogP: -1.90
Consensus LogP:-2.28

Water solubility
ESOL
LogS: 0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.460000
Class: Highly soluble

Ali
LogS: -0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.164000
Class: Very soluble

SilicosIT
LogS: 0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.530000
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: -8.67
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 1
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.89
82302885

[O-]C(=O)c1c([S@@](=O)C)c2c(n1C)cccc2
Physiochemical Properties
Formula: C11H10NO3S
Mol.Weight: 236.27
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 60.62
TPSA: 81.34

Lipophilicity
ILOGP: 1.25
XLOGP3: 0.98
WLOGP: 1.14

MLOGP:1.01
Silicos ITLogP: 0.54
Consensus LogP:0.99

Water solubility
ESOL
LogS: -2.21
Solubility(mg/ml): 1.470000
Solubility(mol/l): 0.006220
Class: Soluble

Ali
LogS: -2.28
Solubility(mg/ml): 1.250000
Solubility(mol/l): 0.005290
Class: Soluble

SilicosIT
LogS: -2.63
Solubility(mg/ml): 0.553000
Solubility(mol/l): 0.002340
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.05
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: 2.66
34754857

[O-]C(=O)[C@H]1C[C@H]2[C@@H](N1S(=O)(=O)N)CCCC2
Physiochemical Properties
Formula: C9H15N2O4S
Mol.Weight: 247.29
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.89
Rotatable bonds: 2
H-bond acceptors: 6
H-bond donors: 1
MR: 59.46
TPSA: 111.91

Lipophilicity
ILOGP: 0.54
XLOGP3: 0.31
WLOGP: -0.73

MLOGP:0.34
Silicos ITLogP: -1.68
Consensus LogP:-0.24

Water solubility
ESOL
LogS: -1.44
Solubility(mg/ml): 9.050000
Solubility(mol/l): 0.036600
Class: Very soluble

Ali
LogS: -2.22
Solubility(mg/ml): 1.480000
Solubility(mol/l): 0.005980
Class: Soluble

SilicosIT
LogS: 0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.050000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.59
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.35
62296111

N#CCn1nnc(c1N)S(=O)(=O)CC(=O)[O-]
Physiochemical Properties
Formula: C6H6N5O4S
Mol.Weight: 244.21
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 1
MR: 47.97
TPSA: 163.17

Lipophilicity
ILOGP: -1.13
XLOGP3: -1.05
WLOGP: -2.00

MLOGP:-1.98
Silicos ITLogP: -2.20
Consensus LogP:-1.67

Water solubility
ESOL
LogS: -0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.219000
Class: Very soluble

Ali
LogS: -1.89
Solubility(mg/ml): 3.160000
Solubility(mol/l): 0.012900
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.54
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 1
Bioavalability Score: 0.11

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.04
37922812

CNC(=O)C[S@](=O)c1ccccc1C(=O)[O-]
Physiochemical Properties
Formula: C10H10NO4S
Mol.Weight: 240.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 56.48
TPSA: 105.51

Lipophilicity
ILOGP: 1.15
XLOGP3: 0.02
WLOGP: -0.23

MLOGP:0.50
Silicos ITLogP: -0.03
Consensus LogP:0.28

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

Ali
LogS: -1.79
Solubility(mg/ml): 3.920000
Solubility(mol/l): 0.016300
Class: Very soluble

SilicosIT
LogS: -2.59
Solubility(mg/ml): 0.620000
Solubility(mol/l): 0.002580
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.75
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
95425143

O=C(N[C@@H](C(=O)[O-])C)Cc1ccc2c(c1)CCO2
Physiochemical Properties
Formula: C13H14NO4
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 62.81
TPSA: 78.46

Lipophilicity
ILOGP: 1.36
XLOGP3: 1.14
WLOGP: -0.58

MLOGP:0.77
Silicos ITLogP: 1.84
Consensus LogP:0.90

Water solubility
ESOL
LogS: -2.01
Solubility(mg/ml): 2.400000
Solubility(mol/l): 0.009680
Class: Soluble

Ali
LogS: -2.38
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004150
Class: Soluble

SilicosIT
LogS: -2.91
Solubility(mg/ml): 0.306000
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: -7.00
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.54
19426474

CC(C[C@@H](C(=O)[O-])NS(=O)(=O)N)C
Physiochemical Properties
Formula: C6H13N2O4S
Mol.Weight: 209.24
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 2
MR: 45.26
TPSA: 120.70

Lipophilicity
ILOGP: 0.53
XLOGP3: -0.03
WLOGP: -0.98

MLOGP:-2.49
Silicos ITLogP: -1.67
Consensus LogP:-0.93

Water solubility
ESOL
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.163000
Class: Very soluble

Ali
LogS: -2.05
Solubility(mg/ml): 1.840000
Solubility(mol/l): 0.008820
Class: Soluble

SilicosIT
LogS: -0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.700000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.60
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.87
37922956

CC[C@@H]([S@@](=O)c1ccccc1C(=O)[O-])C
Physiochemical Properties
Formula: C11H13O3S
Mol.Weight: 225.28
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 0
MR: 58.29
TPSA: 76.41

Lipophilicity
ILOGP: 1.78
XLOGP3: 1.80
WLOGP: 1.82

MLOGP:2.15
Silicos ITLogP: 1.36
Consensus LogP:1.78

Water solubility
ESOL
LogS: -2.40
Solubility(mg/ml): 0.891000
Solubility(mol/l): 0.003960
Class: Soluble

Ali
LogS: -3.02
Solubility(mg/ml): 0.213000
Solubility(mol/l): 0.000947
Class: Soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.213000
Solubility(mol/l): 0.000946
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.04
42466882

[O-]C(=O)[C@H](NC(=O)N(C[C@@H]1CCCCO1)C)C
Physiochemical Properties
Formula: C11H19N2O4
Mol.Weight: 243.28
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.82
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 1
MR: 60.08
TPSA: 81.70

Lipophilicity
ILOGP: 1.96
XLOGP3: 0.31
WLOGP: -0.66

MLOGP:0.22
Silicos ITLogP: -0.10
Consensus LogP:0.34

Water solubility
ESOL
LogS: -1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.071200
Class: Very soluble

Ali
LogS: -1.59
Solubility(mg/ml): 6.270000
Solubility(mol/l): 0.025800
Class: Very soluble

SilicosIT
LogS: -0.72
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.189000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.56
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: 3.03
96960972

CCc1ccc(cc1)N(C(=O)N)C[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: 1
MR: 67.97
TPSA: 86.46

Lipophilicity
ILOGP: 1.94
XLOGP3: 1.57
WLOGP: 0.52

MLOGP:1.97
Silicos ITLogP: 0.86
Consensus LogP:1.37

Water solubility
ESOL
LogS: -2.23
Solubility(mg/ml): 1.480000
Solubility(mol/l): 0.005950
Class: Soluble

Ali
LogS: -3.00
Solubility(mg/ml): 0.252000
Solubility(mol/l): 0.001010
Class: Soluble

SilicosIT
LogS: -2.33
Solubility(mg/ml): 1.150000
Solubility(mol/l): 0.004620
Class: 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: 2.20
22170390

CCNC(=O)CNC(=O)NC(C(=O)[O-])(C)C
Physiochemical Properties
Formula: C9H16N3O4
Mol.Weight: 230.24
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 8
H-bond acceptors: 4
H-bond donors: 3
MR: 54.44
TPSA: 110.36

Lipophilicity
ILOGP: 0.88
XLOGP3: -0.73
WLOGP: -2.05

MLOGP:-0.48
Silicos ITLogP: -0.99
Consensus LogP:-0.67

Water solubility
ESOL
LogS: -0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.525000
Class: Very soluble

Ali
LogS: -1.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.077400
Class: Very soluble

SilicosIT
LogS: -1.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.046300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.22
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 2.13
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
ILOGP: -1.66
XLOGP3: -0.93
WLOGP: -1.49

MLOGP:-3.71
Silicos ITLogP: -1.43
Consensus LogP:-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
62430796

[O-]C(=O)CNS(=O)(=O)c1cncc(c1)N
Physiochemical Properties
Formula: C7H8N3O4S
Mol.Weight: 230.22
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 49.17
TPSA: 133.59

Lipophilicity
ILOGP: -0.14
XLOGP3: -1.27
WLOGP: -1.22

MLOGP:-4.27
Silicos ITLogP: -1.49
Consensus LogP:-1.68

Water solubility
ESOL
LogS: -0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.317000
Class: Very soluble

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

SilicosIT
LogS: -1.43
Solubility(mg/ml): 8.570000
Solubility(mol/l): 0.037200
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.61
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.49
37461993

[O-]C(=O)[C@H]1CCCN1S(=O)(=O)C(F)(F)F
Physiochemical Properties
Formula: C6H7F3NO4S
Mol.Weight: 246.18
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 3
H-bond acceptors: 8
H-bond donors: 0
MR: 44.64
TPSA: 85.89

Lipophilicity
ILOGP: 0.91
XLOGP3: 0.84
WLOGP: 1.01

MLOGP:-0.55
Silicos ITLogP: -0.32
Consensus LogP:0.38

Water solubility
ESOL
LogS: -1.70
Solubility(mg/ml): 4.940000
Solubility(mol/l): 0.020100
Class: Very soluble

Ali
LogS: -2.23
Solubility(mg/ml): 1.460000
Solubility(mol/l): 0.005940
Class: Soluble

SilicosIT
LogS: -0.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.516000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.21
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.70
37923020

C[C@@H]([S@@](=O)c1ccccc1C(=O)[O-])C(=O)N
Physiochemical Properties
Formula: C10H10NO4S
Mol.Weight: 240.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 56.39
TPSA: 119.50

Lipophilicity
ILOGP: 0.20
XLOGP3: 0.02
WLOGP: -0.10

MLOGP:0.50
Silicos ITLogP: -0.26
Consensus LogP:0.07

Water solubility
ESOL
LogS: -1.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.044100
Class: Very soluble

Ali
LogS: -2.08
Solubility(mg/ml): 1.990000
Solubility(mol/l): 0.008290
Class: Soluble

SilicosIT
LogS: -1.82
Solubility(mg/ml): 3.630000
Solubility(mol/l): 0.015100
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.75
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.82
33435187

C[C@@H](N(c1ccccc1)C)C(=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: 1
MR: 67.52
TPSA: 72.47

Lipophilicity
ILOGP: 1.70
XLOGP3: 1.79
WLOGP: -0.23

MLOGP:1.16
Silicos ITLogP: 0.62
Consensus LogP:1.01

Water solubility
ESOL
LogS: -2.36
Solubility(mg/ml): 1.080000
Solubility(mol/l): 0.004330
Class: Soluble

Ali
LogS: -2.93
Solubility(mg/ml): 0.293000
Solubility(mol/l): 0.001170
Class: Soluble

SilicosIT
LogS: -2.37
Solubility(mg/ml): 1.060000
Solubility(mol/l): 0.004250
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.55
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: 2.47
50397498

[O-]C(=O)CCS(=O)(=O)N[C@@H]1CCCNC1=O
Physiochemical Properties
Formula: C8H13N2O5S
Mol.Weight: 249.26
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 2
MR: 56.97
TPSA: 123.78

Lipophilicity
ILOGP: 0.44
XLOGP3: -1.30
WLOGP: -1.98

MLOGP:-1.68
Silicos ITLogP: -1.05
Consensus LogP:-1.11

Water solubility
ESOL
LogS: -0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.580000
Class: Very soluble

Ali
LogS: -0.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.158000
Class: Very soluble

SilicosIT
LogS: -1.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.071800
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.74
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.02
61937587

C[C@H](C(=O)[O-])NC(=O)N1CCOCCC1
Physiochemical Properties
Formula: C9H15N2O4
Mol.Weight: 215.23
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.78
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 54.38
TPSA: 81.70

Lipophilicity
ILOGP: 1.44
XLOGP3: -0.47
WLOGP: -1.82

MLOGP:-0.38
Silicos ITLogP: -0.44
Consensus LogP:-0.34

Water solubility
ESOL
LogS: -0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.243000
Class: Very soluble

Ali
LogS: -0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.166000
Class: Very soluble

SilicosIT
LogS: -0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.687000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.95
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.67
83364395

[O-]C(=O)C[C@@H](c1nnc(o1)Cn1cc[nH+]c1)[NH3+]
Physiochemical Properties
Formula: C9H12N5O3
Mol.Weight: 238.22
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 55.10
TPSA: 125.76

Lipophilicity
ILOGP: 0.76
XLOGP3: -4.38
WLOGP: -3.17

MLOGP:-5.19
Silicos ITLogP: -0.72
Consensus LogP:-2.54

Water solubility
ESOL
LogS: 1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.053000
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: -10.86
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.36
37835218

[O-]C(=O)CCC(=O)N1C[C@H](CC[C@H]1C)C(=O)N
Physiochemical Properties
Formula: C11H17N2O4
Mol.Weight: 241.26
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.73
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 62.62
TPSA: 103.53

Lipophilicity
ILOGP: 1.13
XLOGP3: -1.04
WLOGP: -1.75

MLOGP:-0.29
Silicos ITLogP: -0.28
Consensus LogP:-0.45

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

Ali
LogS: -0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.226000
Class: Very soluble

SilicosIT
LogS: -0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.551000
Class: 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: 2.73
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
ILOGP: -0.21
XLOGP3: -3.89
WLOGP: -4.51

MLOGP:-5.05
Silicos ITLogP: -1.49
Consensus LogP:-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
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
ILOGP: 0.22
XLOGP3: -3.68
WLOGP: -4.12

MLOGP:-4.64
Silicos ITLogP: -1.34
Consensus LogP:-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
49543475

O=C(Nc1ccccc1[C@H](O)C)CCC(=O)[O-]
Physiochemical Properties
Formula: C12H14NO4
Mol.Weight: 236.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 61.13
TPSA: 89.46

Lipophilicity
ILOGP: 1.58
XLOGP3: 0.60
WLOGP: -0.31

MLOGP:0.89
Silicos ITLogP: 1.15
Consensus LogP:0.78

Water solubility
ESOL
LogS: -1.55
Solubility(mg/ml): 6.690000
Solubility(mol/l): 0.028300
Class: Very soluble

Ali
LogS: -2.05
Solubility(mg/ml): 2.090000
Solubility(mol/l): 0.008860
Class: Soluble

SilicosIT
LogS: -2.45
Solubility(mg/ml): 0.840000
Solubility(mol/l): 0.003560
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13
69538459

O=C(Nc1[n-]nnn1)CCc1ccc(cc1C)C
Physiochemical Properties
Formula: C12H14N5O
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 66.69
TPSA: 80.66

Lipophilicity
ILOGP: 0.95
XLOGP3: 1.68
WLOGP: 0.83

MLOGP:1.99
Silicos ITLogP: 2.20
Consensus LogP:1.53

Water solubility
ESOL
LogS: -2.54
Solubility(mg/ml): 0.712000
Solubility(mol/l): 0.002920
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.251000
Solubility(mol/l): 0.001030
Class: Soluble

SilicosIT
LogS: -4.60
Solubility(mg/ml): 0.006160
Solubility(mol/l): 0.000025
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.60
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00
19802472

[O-]C(=O)[C@@H](NS(=O)(=O)N)C
Physiochemical Properties
Formula: C3H7N2O4S
Mol.Weight: 167.16
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 3
H-bond acceptors: 6
H-bond donors: 2
MR: 30.84
TPSA: 120.70

Lipophilicity
ILOGP: -0.33
XLOGP3: -1.35
WLOGP: -2.00

MLOGP:-3.73
Silicos ITLogP: -2.20
Consensus LogP:-1.92

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

Ali
LogS: -0.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.207000
Class: Very soluble

SilicosIT
LogS: 0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.000000
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: 3
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66
34345056

[O-]C(=O)[C@@H](Cc1cnoc1[O-])[NH3+]
Physiochemical Properties
Formula: C6H7N2O4
Mol.Weight: 171.13
Heavy atoms: 12
Aromatic heavy atoms:5
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 35.01
TPSA: 116.86

Lipophilicity
ILOGP: 0.44
XLOGP3: -2.98
WLOGP: -2.28

MLOGP:-4.94
Silicos ITLogP: -0.63
Consensus LogP:-2.08

Water solubility
ESOL
LogS: 0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.350000
Class: Highly soluble

Ali
LogS: 1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.746000
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: 3
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.18
20397902

[O-]C(=O)[C@@H](N1CCCCS1(=O)=O)C
Physiochemical Properties
Formula: C7H12NO4S
Mol.Weight: 206.24
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 0
MR: 49.25
TPSA: 85.89

Lipophilicity
ILOGP: 1.09
XLOGP3: 0.00
WLOGP: -0.75

MLOGP:-0.72
Silicos ITLogP: -0.48
Consensus LogP:-0.17

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

Ali
LogS: -1.35
Solubility(mg/ml): 9.110000
Solubility(mol/l): 0.044200
Class: Very soluble

SilicosIT
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.857000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.56
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: 3.04
40910782

CCS(=O)(=O)NC(C(=O)[O-])(C)C
Physiochemical Properties
Formula: C6H12NO4S
Mol.Weight: 194.23
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 42.59
TPSA: 94.68

Lipophilicity
ILOGP: 0.84
XLOGP3: -0.12
WLOGP: -0.47

MLOGP:-2.90
Silicos ITLogP: -0.91
Consensus LogP:-0.71

Water solubility
ESOL
LogS: -0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.197000
Class: Very soluble

Ali
LogS: -1.41
Solubility(mg/ml): 7.470000
Solubility(mol/l): 0.038500
Class: Very soluble

SilicosIT
LogS: -0.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.141000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.57
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.49
33465912

COc1ccccc1CN(C(=O)C)CC(=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: 0
MR: 60.05
TPSA: 69.67

Lipophilicity
ILOGP: 1.79
XLOGP3: 0.78
WLOGP: -0.36

MLOGP:0.89
Silicos ITLogP: 1.02
Consensus LogP:0.82

Water solubility
ESOL
LogS: -1.66
Solubility(mg/ml): 5.150000
Solubility(mol/l): 0.021800
Class: Very soluble

Ali
LogS: -1.82
Solubility(mg/ml): 3.550000
Solubility(mol/l): 0.015000
Class: Very soluble

SilicosIT
LogS: -2.39
Solubility(mg/ml): 0.967000
Solubility(mol/l): 0.004090
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.19
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: 1.51
61173173

CN(C(=O)N(C(C(=O)[O-])(C)C)C)CCC#N
Physiochemical Properties
Formula: C10H16N3O3
Mol.Weight: 226.25
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.70
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 0
MR: 56.18
TPSA: 87.47

Lipophilicity
ILOGP: 1.46
XLOGP3: -0.39
WLOGP: -0.59

MLOGP:0.22
Silicos ITLogP: -0.80
Consensus LogP:-0.02

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

Ali
LogS: -0.98
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.104000
Class: Very soluble

SilicosIT
LogS: -0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.420000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.96
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18
96986504

[O-]C(=O)[C@H](CN(c1nc(cs1)C)C(=O)N)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: 58.83
TPSA: 127.59

Lipophilicity
ILOGP: 1.66
XLOGP3: 0.54
WLOGP: -0.28

MLOGP:0.07
Silicos ITLogP: 0.59
Consensus LogP:0.52

Water solubility
ESOL
LogS: -1.58
Solubility(mg/ml): 6.320000
Solubility(mol/l): 0.026100
Class: Very soluble

Ali
LogS: -2.79
Solubility(mg/ml): 0.392000
Solubility(mol/l): 0.001620
Class: Soluble

SilicosIT
LogS: -0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.148000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.39
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: 3.15
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
ILOGP: -0.26
XLOGP3: -4.52
WLOGP: -5.40

MLOGP:-5.57
Silicos ITLogP: -1.85
Consensus LogP:-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
52276758

C[C@H]1C[C@H]1NS(=O)(=O)c1n[nH]cc1C(=O)[O-]
Physiochemical Properties
Formula: C8H10N3O4S
Mol.Weight: 244.25
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 51.81
TPSA: 123.36

Lipophilicity
ILOGP: 0.19
XLOGP3: 0.03
WLOGP: -0.46

MLOGP:-0.87
Silicos ITLogP: -0.55
Consensus LogP:-0.33

Water solubility
ESOL
LogS: -1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.045700
Class: Very soluble

Ali
LogS: -2.17
Solubility(mg/ml): 1.640000
Solubility(mol/l): 0.006720
Class: Soluble

SilicosIT
LogS: -1.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.044800
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.77
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: 3.39
54054158

[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
ILOGP: 1.27
XLOGP3: -0.58
WLOGP: -0.98

MLOGP:-0.08
Silicos ITLogP: -1.05
Consensus LogP:-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
83275242

[O-]C(=O)[C@H]([NH3+])Cc1cnc[nH]c1=O
Physiochemical Properties
Formula: C7H9N3O3
Mol.Weight: 183.16
Heavy atoms: 13
Aromatic heavy atoms:6
Fraction Csp3: 0.29
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 43.23
TPSA: 113.52

Lipophilicity
ILOGP: 0.11
XLOGP3: -4.03
WLOGP: -3.33

MLOGP:-4.99
Silicos ITLogP: 0.04
Consensus LogP:-2.44

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

Ali
LogS: 2.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.093800
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.28
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
21953514

NC(=O)C[C@@H](C(=O)[O-])NS(=O)(=O)C
Physiochemical Properties
Formula: C5H9N2O5S
Mol.Weight: 209.20
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 2
MR: 40.65
TPSA: 137.77

Lipophilicity
ILOGP: -0.50
XLOGP3: -2.19
WLOGP: -2.39

MLOGP:-4.57
Silicos ITLogP: -2.14
Consensus LogP:-2.36

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

Ali
LogS: -0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.673000
Class: Very soluble

SilicosIT
LogS: 0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.150000
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: -9.13
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: 2.94
71727693

[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
ILOGP: 0.64
XLOGP3: -0.78
WLOGP: -2.89

MLOGP:-0.40
Silicos ITLogP: -0.81
Consensus LogP:-0.85

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
83382415

[NH3+][C@@H](C(=O)NCc1cc(C)cc(c1)C)CC(=O)[O-]
Physiochemical Properties
Formula: C13H18N2O3
Mol.Weight: 250.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 67.36
TPSA: 96.87

Lipophilicity
ILOGP: 1.61
XLOGP3: -1.89
WLOGP: -1.48

MLOGP:-2.79
Silicos ITLogP: 1.43
Consensus LogP:-0.62

Water solubility
ESOL
LogS: -0.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.888000
Class: Very soluble

Ali
LogS: 0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.380000
Class: Highly soluble

SilicosIT
LogS: -3.05
Solubility(mg/ml): 0.223000
Solubility(mol/l): 0.000889
Class: 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: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.13
20082481

FC(S(=O)(=O)N(CC(=O)[O-])C)F
Physiochemical Properties
Formula: C4H6F2NO4S
Mol.Weight: 202.16
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 0
MR: 33.13
TPSA: 85.89

Lipophilicity
ILOGP: 0.67
XLOGP3: 0.06
WLOGP: 0.14

MLOGP:-1.06
Silicos ITLogP: -0.93
Consensus LogP:-0.22

Water solubility
ESOL
LogS: -0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.136000
Class: Very soluble

Ali
LogS: -1.42
Solubility(mg/ml): 7.740000
Solubility(mol/l): 0.038300
Class: Very soluble

SilicosIT
LogS: 0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.200000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.49
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

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