ADME PROPERTIES of IL23 ligands
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ZINC ID           RADAR PROPERTIES
20254485

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66
19583672

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94
19583674

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94
82303533

NC1=NS(=O)(=O)N=C1NCc1ccccc1
Physiochemical Properties
Formula: C9H10N4O2S
Mol.Weight: 238.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.11
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 67.40
TPSA: 105.29

Lipophilicity
ILOGP: 0.51
XLOGP3: 0.03
WLOGP: -0.04

MLOGP:0.81
Silicos ITLogP: 0.77
Consensus LogP:0.42

Water solubility
ESOL
LogS: -1.42
Solubility(mg/ml): 9.150000
Solubility(mol/l): 0.038400
Class: Very soluble

Ali
LogS: -1.79
Solubility(mg/ml): 3.830000
Solubility(mol/l): 0.016100
Class: Very soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.215000
Solubility(mol/l): 0.000902
Class: 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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.82
95981566

O=S(=O)(c1cccc[nH+]1)[N-]Cc1ccncc1
Physiochemical Properties
Formula: C11H11N3O2S
Mol.Weight: 249.29
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 63.87
TPSA: 69.55

Lipophilicity
ILOGP: 1.09
XLOGP3: 0.58
WLOGP: 2.09

MLOGP:0.38
Silicos ITLogP: 0.80
Consensus LogP:0.99

Water solubility
ESOL
LogS: -2.01
Solubility(mg/ml): 2.440000
Solubility(mol/l): 0.009790
Class: Soluble

Ali
LogS: -1.61
Solubility(mg/ml): 6.070000
Solubility(mol/l): 0.024300
Class: Very soluble

SilicosIT
LogS: -4.56
Solubility(mg/ml): 0.006910
Solubility(mol/l): 0.000028
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.41
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44
65428050

NS(=O)(=O)N[C@@H]1CCOc2c1cccc2
Physiochemical Properties
Formula: C9H12N2O3S
Mol.Weight: 228.27
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 2
MR: 55.07
TPSA: 89.80

Lipophilicity
ILOGP: 1.08
XLOGP3: 0.29
WLOGP: 1.06

MLOGP:0.43
Silicos ITLogP: -0.42
Consensus LogP:0.49

Water solubility
ESOL
LogS: -1.60
Solubility(mg/ml): 5.710000
Solubility(mol/l): 0.025000
Class: Very soluble

Ali
LogS: -1.74
Solubility(mg/ml): 4.170000
Solubility(mol/l): 0.018300
Class: Very soluble

SilicosIT
LogS: -2.36
Solubility(mg/ml): 0.990000
Solubility(mol/l): 0.004340
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.49
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.75
67726440

CCC/C=C/c1cc/c(=N/S(=O)(=O)C)/[nH]c1
Physiochemical Properties
Formula: C11H16N2O2S
Mol.Weight: 240.32
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 65.70
TPSA: 70.67

Lipophilicity
ILOGP: 1.97
XLOGP3: 1.59
WLOGP: 2.66

MLOGP:1.02
Silicos ITLogP: 2.65
Consensus LogP:1.98

Water solubility
ESOL
LogS: -2.35
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004520
Class: Soluble

Ali
LogS: -2.69
Solubility(mg/ml): 0.496000
Solubility(mol/l): 0.002060
Class: Soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.050000
Solubility(mol/l): 0.000208
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.64
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.28
74039291

CN(S(=O)(=O)N)CCOc1ccc(cc1)F
Physiochemical Properties
Formula: C9H13FN2O3S
Mol.Weight: 248.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 1
MR: 57.07
TPSA: 81.01

Lipophilicity
ILOGP: 1.49
XLOGP3: 0.61
WLOGP: 1.84

MLOGP:1.24
Silicos ITLogP: -0.24
Consensus LogP:0.99

Water solubility
ESOL
LogS: -1.71
Solubility(mg/ml): 4.830000
Solubility(mol/l): 0.019400
Class: Very soluble

Ali
LogS: -1.89
Solubility(mg/ml): 3.230000
Solubility(mol/l): 0.013000
Class: Very soluble

SilicosIT
LogS: -2.52
Solubility(mg/ml): 0.746000
Solubility(mol/l): 0.003010
Class: 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: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
20245630

[O-]C(=O)CS(=O)(=O)/N=c\1/cccc([nH]1)C
Physiochemical Properties
Formula: C8H9N2O4S
Mol.Weight: 229.23
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 50.79
TPSA: 110.80

Lipophilicity
ILOGP: 1.22
XLOGP3: 0.02
WLOGP: -0.62

MLOGP:-0.72
Silicos ITLogP: 0.74
Consensus LogP:0.13

Water solubility
ESOL
LogS: -1.37
Solubility(mg/ml): 9.740000
Solubility(mol/l): 0.042500
Class: Very soluble

Ali
LogS: -1.90
Solubility(mg/ml): 2.890000
Solubility(mol/l): 0.012600
Class: Very soluble

SilicosIT
LogS: -2.17
Solubility(mg/ml): 1.530000
Solubility(mol/l): 0.006680
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.68
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.91
95720079

CS(=O)(=O)/N=c\1/ccc(c[nH]1)OC1CC1
Physiochemical Properties
Formula: C9H12N2O3S
Mol.Weight: 228.27
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.44
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 55.18
TPSA: 79.90

Lipophilicity
ILOGP: 1.53
XLOGP3: 0.30
WLOGP: 1.43

MLOGP:0.75
Silicos ITLogP: 1.49
Consensus LogP:1.10

Water solubility
ESOL
LogS: -1.54
Solubility(mg/ml): 6.550000
Solubility(mol/l): 0.028700
Class: Very soluble

Ali
LogS: -1.54
Solubility(mg/ml): 6.580000
Solubility(mol/l): 0.028800
Class: Very soluble

SilicosIT
LogS: -2.74
Solubility(mg/ml): 0.418000
Solubility(mol/l): 0.001830
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.48
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.88
44509355

N#CCS(=O)(=O)Nc1c(C)cc(cc1C)C
Physiochemical Properties
Formula: C11H14N2O2S
Mol.Weight: 238.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 64.17
TPSA: 78.34

Lipophilicity
ILOGP: 1.28
XLOGP3: 2.32
WLOGP: 2.77

MLOGP:0.95
Silicos ITLogP: 1.68
Consensus LogP:1.80

Water solubility
ESOL
LogS: -2.86
Solubility(mg/ml): 0.330000
Solubility(mol/l): 0.001380
Class: Soluble

Ali
LogS: -3.60
Solubility(mg/ml): 0.059300
Solubility(mol/l): 0.000249
Class: Soluble

SilicosIT
LogS: -4.03
Solubility(mg/ml): 0.022000
Solubility(mol/l): 0.000093
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.11
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
69808851

COc1cc(Cl)ccc1CNS(=O)(=O)C
Physiochemical Properties
Formula: C9H12ClNO3S
Mol.Weight: 249.71
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 59.48
TPSA: 63.78

Lipophilicity
ILOGP: 1.79
XLOGP3: 1.42
WLOGP: 2.33

MLOGP:1.00
Silicos ITLogP: 1.37
Consensus LogP:1.58

Water solubility
ESOL
LogS: -2.31
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.004840
Class: Soluble

Ali
LogS: -2.36
Solubility(mg/ml): 1.080000
Solubility(mol/l): 0.004320
Class: Soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.030400
Solubility(mol/l): 0.000122
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.82
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99
42238371

Cc1ccccc1CN(S(=O)(=O)N)C
Physiochemical Properties
Formula: C9H14N2O2S
Mol.Weight: 214.28
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 55.75
TPSA: 71.78

Lipophilicity
ILOGP: 1.58
XLOGP3: 0.70
WLOGP: 1.56

MLOGP:1.38
Silicos ITLogP: -0.13
Consensus LogP:1.02

Water solubility
ESOL
LogS: -1.73
Solubility(mg/ml): 4.000000
Solubility(mol/l): 0.018700
Class: Very soluble

Ali
LogS: -1.78
Solubility(mg/ml): 3.520000
Solubility(mol/l): 0.016400
Class: Very soluble

SilicosIT
LogS: -2.49
Solubility(mg/ml): 0.700000
Solubility(mol/l): 0.003270
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.82
57328369

C[C@@H](N(S(=O)(=O)N)C)c1ccc(cc1)Cl
Physiochemical Properties
Formula: C9H13ClN2O2S
Mol.Weight: 248.73
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 60.60
TPSA: 71.78

Lipophilicity
ILOGP: 1.83
XLOGP3: 1.36
WLOGP: 2.29

MLOGP:1.95
Silicos ITLogP: 0.24
Consensus LogP:1.54

Water solubility
ESOL
LogS: -2.34
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.004600
Class: Soluble

Ali
LogS: -2.47
Solubility(mg/ml): 0.843000
Solubility(mol/l): 0.003390
Class: Soluble

SilicosIT
LogS: -2.75
Solubility(mg/ml): 0.447000
Solubility(mol/l): 0.001800
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: -6.85
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
57533997

[NH3+]CCS(=O)(=O)NCc1cc(C)ccc1C
Physiochemical Properties
Formula: C11H19N2O2S
Mol.Weight: 243.35
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 66.68
TPSA: 82.19

Lipophilicity
ILOGP: 1.37
XLOGP3: 0.61
WLOGP: 0.89

MLOGP:-2.92
Silicos ITLogP: 1.18
Consensus LogP:0.23

Water solubility
ESOL
LogS: -1.68
Solubility(mg/ml): 5.080000
Solubility(mol/l): 0.020900
Class: Very soluble

Ali
LogS: -1.91
Solubility(mg/ml): 2.990000
Solubility(mol/l): 0.012300
Class: Very soluble

SilicosIT
LogS: -4.01
Solubility(mg/ml): 0.023700
Solubility(mol/l): 0.000098
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: -7.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
95725127

Oc1ccc(c(c1)CC1CC1)NS(=O)(=O)C
Physiochemical Properties
Formula: C11H15NO3S
Mol.Weight: 241.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 64.01
TPSA: 74.78

Lipophilicity
ILOGP: 1.04
XLOGP3: 1.91
WLOGP: 2.54

MLOGP:0.90
Silicos ITLogP: 1.23
Consensus LogP:1.52

Water solubility
ESOL
LogS: -2.55
Solubility(mg/ml): 0.676000
Solubility(mol/l): 0.002800
Class: Soluble

Ali
LogS: -3.10
Solubility(mg/ml): 0.190000
Solubility(mol/l): 0.000788
Class: Soluble

SilicosIT
LogS: -3.20
Solubility(mg/ml): 0.153000
Solubility(mol/l): 0.000635
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: -6.42
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.92
95710351

Oc1ccc(c(c1)C(C)C)NS(=O)(=O)C
Physiochemical Properties
Formula: C10H15NO3S
Mol.Weight: 229.30
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 61.31
TPSA: 74.78

Lipophilicity
ILOGP: 1.40
XLOGP3: 1.66
WLOGP: 2.78

MLOGP:1.00
Silicos ITLogP: 0.88
Consensus LogP:1.54

Water solubility
ESOL
LogS: -2.41
Solubility(mg/ml): 0.901000
Solubility(mol/l): 0.003930
Class: Soluble

Ali
LogS: -2.84
Solubility(mg/ml): 0.328000
Solubility(mol/l): 0.001430
Class: Soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.220000
Solubility(mol/l): 0.000962
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: -6.52
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.76
78883497

CSc1ccc(cc1)CN(S(=O)(=O)N)C
Physiochemical Properties
Formula: C9H14N2O2S2
Mol.Weight: 246.35
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 62.50
TPSA: 97.08

Lipophilicity
ILOGP: 1.44
XLOGP3: 0.84
WLOGP: 1.97

MLOGP:1.65
Silicos ITLogP: 0.00
Consensus LogP:1.18

Water solubility
ESOL
LogS: -1.93
Solubility(mg/ml): 2.900000
Solubility(mol/l): 0.011800
Class: Very soluble

Ali
LogS: -2.46
Solubility(mg/ml): 0.851000
Solubility(mol/l): 0.003460
Class: Soluble

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.625000
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: -7.21
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.93
42520566

CC(N(S(=O)(=O)Nc1ccc(nc1)N)C)C
Physiochemical Properties
Formula: C9H16N4O2S
Mol.Weight: 244.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.44
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 64.23
TPSA: 96.70

Lipophilicity
ILOGP: 1.54
XLOGP3: 0.18
WLOGP: 1.56

MLOGP:0.29
Silicos ITLogP: -1.19
Consensus LogP:0.48

Water solubility
ESOL
LogS: -1.48
Solubility(mg/ml): 8.060000
Solubility(mol/l): 0.033000
Class: Very soluble

Ali
LogS: -1.77
Solubility(mg/ml): 4.160000
Solubility(mol/l): 0.017000
Class: Very soluble

SilicosIT
LogS: -2.20
Solubility(mg/ml): 1.560000
Solubility(mol/l): 0.006370
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.66
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.71
57533385

OCCCS(=O)(=O)[N-]c1cccc(c1)C#N
Physiochemical Properties
Formula: C10H11N2O3S
Mol.Weight: 239.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 59.78
TPSA: 86.54

Lipophilicity
ILOGP: 0.93
XLOGP3: 0.28
WLOGP: 2.36

MLOGP:0.64
Silicos ITLogP: 0.46
Consensus LogP:0.93

Water solubility
ESOL
LogS: -1.45
Solubility(mg/ml): 8.540000
Solubility(mol/l): 0.035700
Class: Very soluble

Ali
LogS: -1.66
Solubility(mg/ml): 5.250000
Solubility(mol/l): 0.021900
Class: Very soluble

SilicosIT
LogS: -3.11
Solubility(mg/ml): 0.187000
Solubility(mol/l): 0.000782
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.56
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
96877479

[O-]C(=O)[C@]1(Cc2cc(F)c(cc2SC1)C)[NH3+]
Physiochemical Properties
Formula: C11H12FNO2S
Mol.Weight: 241.28
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 59.39
TPSA: 93.07

Lipophilicity
ILOGP: 0.97
XLOGP3: -0.84
WLOGP: -0.07

MLOGP:-1.70
Silicos ITLogP: 2.36
Consensus LogP:0.14

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.16
36743298

N#Cc1cc(N)ccc1[N-]S(=O)(=O)N(C)C
Physiochemical Properties
Formula: C9H11N4O2S
Mol.Weight: 239.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 61.11
TPSA: 95.57

Lipophilicity
ILOGP: 1.46
XLOGP3: 0.39
WLOGP: 2.04

MLOGP:0.19
Silicos ITLogP: -1.20
Consensus LogP:0.58

Water solubility
ESOL
LogS: -1.65
Solubility(mg/ml): 5.370000
Solubility(mol/l): 0.022500
Class: Very soluble

Ali
LogS: -1.96
Solubility(mg/ml): 2.610000
Solubility(mol/l): 0.010900
Class: Very soluble

SilicosIT
LogS: -2.22
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.006040
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.48
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: 2.48
57466035

CCS(=O)(=O)N(C(C)C)Cc1ccccc1
Physiochemical Properties
Formula: C12H19NO2S
Mol.Weight: 241.35
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 0
MR: 67.30
TPSA: 45.76

Lipophilicity
ILOGP: 2.39
XLOGP3: 2.17
WLOGP: 3.18

MLOGP:1.89
Silicos ITLogP: 1.51
Consensus LogP:2.23

Water solubility
ESOL
LogS: -2.65
Solubility(mg/ml): 0.539000
Solubility(mol/l): 0.002230
Class: Soluble

Ali
LogS: -2.76
Solubility(mg/ml): 0.416000
Solubility(mol/l): 0.001720
Class: Soluble

SilicosIT
LogS: -3.69
Solubility(mg/ml): 0.049800
Solubility(mol/l): 0.000207
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.23
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.07
82343350

[NH3+][C@@H](C(=O)[O-])Cc1ccc2c(c1)oc(c2C)C
Physiochemical Properties
Formula: C13H15NO3
Mol.Weight: 233.26
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 64.52
TPSA: 80.91

Lipophilicity
ILOGP: 1.93
XLOGP3: -0.24
WLOGP: -0.05

MLOGP:-2.58
Silicos ITLogP: 2.39
Consensus LogP:0.29

Water solubility
ESOL
LogS: -1.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.046900
Class: Very soluble

Ali
LogS: -1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.099700
Class: Very soluble

SilicosIT
LogS: -3.54
Solubility(mg/ml): 0.067700
Solubility(mol/l): 0.000290
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.89
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.01
70263053

[NH3+][C@@H](C(=O)[O-])Cc1ccc2c(c1)oc(c2C)C
Physiochemical Properties
Formula: C13H15NO3
Mol.Weight: 233.26
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 64.52
TPSA: 80.91

Lipophilicity
ILOGP: 1.93
XLOGP3: -0.24
WLOGP: -0.05

MLOGP:-2.58
Silicos ITLogP: 2.39
Consensus LogP:0.29

Water solubility
ESOL
LogS: -1.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.046900
Class: Very soluble

Ali
LogS: -1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.099700
Class: Very soluble

SilicosIT
LogS: -3.54
Solubility(mg/ml): 0.067700
Solubility(mol/l): 0.000290
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.89
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.01
49582074

COC(=O)c1ccc(cc1)CCS(=O)(=O)[O-]
Physiochemical Properties
Formula: C10H11O5S
Mol.Weight: 243.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 56.18
TPSA: 91.88

Lipophilicity
ILOGP: 1.23
XLOGP3: 1.48
WLOGP: 1.64

MLOGP:1.45
Silicos ITLogP: 0.81
Consensus LogP:1.32

Water solubility
ESOL
LogS: -2.23
Solubility(mg/ml): 1.440000
Solubility(mol/l): 0.005910
Class: Soluble

Ali
LogS: -3.02
Solubility(mg/ml): 0.234000
Solubility(mol/l): 0.000963
Class: Soluble

SilicosIT
LogS: -2.64
Solubility(mg/ml): 0.557000
Solubility(mol/l): 0.002290
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.05
98090897

Cc1ccccc1NCCS(=O)(=O)[O-]
Physiochemical Properties
Formula: C9H12NO3S
Mol.Weight: 214.26
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 54.21
TPSA: 77.61

Lipophilicity
ILOGP: 0.82
XLOGP3: 1.60
WLOGP: 1.84

MLOGP:1.25
Silicos ITLogP: 0.55
Consensus LogP:1.21

Water solubility
ESOL
LogS: -2.23
Solubility(mg/ml): 1.260000
Solubility(mol/l): 0.005890
Class: Soluble

Ali
LogS: -2.84
Solubility(mg/ml): 0.309000
Solubility(mol/l): 0.001440
Class: Soluble

SilicosIT
LogS: -3.00
Solubility(mg/ml): 0.213000
Solubility(mol/l): 0.000993
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.47
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.98
37657291

N#Cc1cc(N)ccc1[N-]S(=O)(=O)C(C)C
Physiochemical Properties
Formula: C10H12N3O2S
Mol.Weight: 238.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 63.02
TPSA: 92.33

Lipophilicity
ILOGP: 1.43
XLOGP3: 1.28
WLOGP: 2.97

MLOGP:0.90
Silicos ITLogP: 0.18
Consensus LogP:1.35

Water solubility
ESOL
LogS: -2.20
Solubility(mg/ml): 1.490000
Solubility(mol/l): 0.006260
Class: Soluble

Ali
LogS: -2.82
Solubility(mg/ml): 0.362000
Solubility(mol/l): 0.001520
Class: Soluble

SilicosIT
LogS: -2.93
Solubility(mg/ml): 0.279000
Solubility(mol/l): 0.001170
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.84
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: 2.43
83275540

O=S1(=O)CCc2c([N-]1)cccc2
Physiochemical Properties
Formula: C8H8NO2S
Mol.Weight: 182.22
Heavy atoms: 12
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 0
H-bond acceptors: 3
H-bond donors: 0
MR: 49.54
TPSA: 42.52

Lipophilicity
ILOGP: 1.17
XLOGP3: 0.92
WLOGP: 2.28

MLOGP:1.39
Silicos ITLogP: 1.10
Consensus LogP:1.37

Water solubility
ESOL
LogS: -1.92
Solubility(mg/ml): 2.190000
Solubility(mol/l): 0.012000
Class: Very soluble

Ali
LogS: -1.40
Solubility(mg/ml): 7.270000
Solubility(mol/l): 0.039900
Class: Very soluble

SilicosIT
LogS: -2.92
Solubility(mg/ml): 0.217000
Solubility(mol/l): 0.001190
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: -6.76
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.50
95732027

Fc1cc(cnc1[N-]S(=O)(=O)C)OC1CC1
Physiochemical Properties
Formula: C9H10FN2O3S
Mol.Weight: 245.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.44
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 0
MR: 56.03
TPSA: 64.64

Lipophilicity
ILOGP: 1.38
XLOGP3: 0.78
WLOGP: 3.16

MLOGP:1.12
Silicos ITLogP: 0.82
Consensus LogP:1.45

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

Ali
LogS: -1.72
Solubility(mg/ml): 4.690000
Solubility(mol/l): 0.019100
Class: Very soluble

SilicosIT
LogS: -3.01
Solubility(mg/ml): 0.237000
Solubility(mol/l): 0.000968
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.54
70237932

CCCS(=O)(=O)[N-]c1ccc(cc1F)C
Physiochemical Properties
Formula: C10H13FNO2S
Mol.Weight: 230.28
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 58.83
TPSA: 42.52

Lipophilicity
ILOGP: 1.57
XLOGP3: 2.25
WLOGP: 4.38

MLOGP:2.81
Silicos ITLogP: 1.95
Consensus LogP:2.59

Water solubility
ESOL
LogS: -2.72
Solubility(mg/ml): 0.442000
Solubility(mol/l): 0.001920
Class: Soluble

Ali
LogS: -2.78
Solubility(mg/ml): 0.383000
Solubility(mol/l): 0.001660
Class: Soluble

SilicosIT
LogS: -4.25
Solubility(mg/ml): 0.013100
Solubility(mol/l): 0.000057
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.11
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: 2.33
61119792

N#CCS(=O)(=O)[N-]c1cc(F)cc(c1F)F
Physiochemical Properties
Formula: C8H4F3N2O2S
Mol.Weight: 249.19
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.12
Rotatable bonds: 3
H-bond acceptors: 7
H-bond donors: 0
MR: 48.72
TPSA: 66.31

Lipophilicity
ILOGP: 0.81
XLOGP3: 1.53
WLOGP: 4.30

MLOGP:2.12
Silicos ITLogP: 1.57
Consensus LogP:2.07

Water solubility
ESOL
LogS: -2.43
Solubility(mg/ml): 0.929000
Solubility(mol/l): 0.003730
Class: Soluble

Ali
LogS: -2.53
Solubility(mg/ml): 0.733000
Solubility(mol/l): 0.002940
Class: Soluble

SilicosIT
LogS: -3.71
Solubility(mg/ml): 0.048700
Solubility(mol/l): 0.000195
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.30
83130042

[O-]C(=O)[C@]1([NH3+])CSc2c(C1)c(C)c(cc2)C
Physiochemical Properties
Formula: C12H15NO2S
Mol.Weight: 237.32
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 64.39
TPSA: 93.07

Lipophilicity
ILOGP: 1.70
XLOGP3: -0.57
WLOGP: -0.32

MLOGP:-1.83
Silicos ITLogP: 2.43
Consensus LogP:0.28

Water solubility
ESOL
LogS: -1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.068600
Class: Very soluble

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

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.179000
Solubility(mol/l): 0.000753
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.15
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.22
96963115

[O-]C(=O)C[C@H]1NCCc2c1[nH]c1c2cccc1F
Physiochemical Properties
Formula: C13H12FN2O2
Mol.Weight: 247.24
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 67.04
TPSA: 67.95

Lipophilicity
ILOGP: 1.87
XLOGP3: -1.16
WLOGP: 0.35

MLOGP:1.51
Silicos ITLogP: 2.68
Consensus LogP:1.05

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

Ali
LogS: 0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.680000
Class: Highly soluble

SilicosIT
LogS: -4.00
Solubility(mg/ml): 0.024800
Solubility(mol/l): 0.000100
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.64
82363599

[O-]C(=O)[C@H]([NH3+])Cc1cn2c([nH]1)nc(c2C)C
Physiochemical Properties
Formula: C10H14N4O2
Mol.Weight: 222.24
Heavy atoms: 16
Aromatic heavy atoms:8
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 57.85
TPSA: 100.86

Lipophilicity
ILOGP: 1.20
XLOGP3: -1.52
WLOGP: -1.82

MLOGP:-3.94
Silicos ITLogP: 0.43
Consensus LogP:-1.13

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

Ali
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.809000
Class: Very soluble

SilicosIT
LogS: -1.55
Solubility(mg/ml): 6.320000
Solubility(mol/l): 0.028400
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.73
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.85
58122954

Clc1ccccc1[C@@H](N(S(=O)(=O)N)C)C
Physiochemical Properties
Formula: C9H13ClN2O2S
Mol.Weight: 248.73
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 60.60
TPSA: 71.78

Lipophilicity
ILOGP: 1.57
XLOGP3: 1.36
WLOGP: 2.29

MLOGP:1.95
Silicos ITLogP: 0.24
Consensus LogP:1.48

Water solubility
ESOL
LogS: -2.34
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.004600
Class: Soluble

Ali
LogS: -2.47
Solubility(mg/ml): 0.843000
Solubility(mol/l): 0.003390
Class: Soluble

SilicosIT
LogS: -2.75
Solubility(mg/ml): 0.447000
Solubility(mol/l): 0.001800
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: -6.85
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.41
83009655

[O-]C(=O)[C@H](Cc1cnc2n1ccc(c2)C)[NH3+]
Physiochemical Properties
Formula: C11H13N3O2
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 58.53
TPSA: 85.07

Lipophilicity
ILOGP: 1.30
XLOGP3: -1.17
WLOGP: -1.45

MLOGP:-3.55
Silicos ITLogP: 0.40
Consensus LogP:-0.90

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.63
74037834

C[C@@H](c1ccccc1Cl)NS(=O)(=O)N
Physiochemical Properties
Formula: C8H11ClN2O2S
Mol.Weight: 234.70
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 55.70
TPSA: 80.57

Lipophilicity
ILOGP: 1.02
XLOGP3: 1.18
WLOGP: 1.95

MLOGP:1.65
Silicos ITLogP: 0.33
Consensus LogP:1.23

Water solubility
ESOL
LogS: -2.16
Solubility(mg/ml): 1.630000
Solubility(mol/l): 0.006960
Class: Soluble

Ali
LogS: -2.47
Solubility(mg/ml): 0.800000
Solubility(mol/l): 0.003410
Class: Soluble

SilicosIT
LogS: -3.07
Solubility(mg/ml): 0.198000
Solubility(mol/l): 0.000843
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.89
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
43518969

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: 1.10
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
83362891

Clc1ccccc1C[NH2+]CS(=O)(=O)[O-]
Physiochemical Properties
Formula: C8H10ClNO3S
Mol.Weight: 235.69
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 53.97
TPSA: 82.19

Lipophilicity
ILOGP: 0.52
XLOGP3: -1.27
WLOGP: 0.83

MLOGP:-2.44
Silicos ITLogP: 0.74
Consensus LogP:-0.32

Water solubility
ESOL
LogS: -0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.279000
Class: Very soluble

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

SilicosIT
LogS: -3.23
Solubility(mg/ml): 0.138000
Solubility(mol/l): 0.000586
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.64
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.30
70263142

CC(Oc1ccccc1[N-]S(=O)(=O)C)C
Physiochemical Properties
Formula: C10H14NO3S
Mol.Weight: 228.29
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 60.40
TPSA: 51.75

Lipophilicity
ILOGP: 1.38
XLOGP3: 1.66
WLOGP: 3.52

MLOGP:1.82
Silicos ITLogP: 0.89
Consensus LogP:1.85

Water solubility
ESOL
LogS: -2.33
Solubility(mg/ml): 1.060000
Solubility(mol/l): 0.004640
Class: Soluble

Ali
LogS: -2.36
Solubility(mg/ml): 0.995000
Solubility(mol/l): 0.004360
Class: Soluble

SilicosIT
LogS: -3.33
Solubility(mg/ml): 0.106000
Solubility(mol/l): 0.000466
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.51
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.11
75731635

CCN(S(=O)(=O)N)Cc1ccccc1Cl
Physiochemical Properties
Formula: C9H13ClN2O2S
Mol.Weight: 248.73
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 60.60
TPSA: 71.78

Lipophilicity
ILOGP: 1.29
XLOGP3: 1.33
WLOGP: 2.29

MLOGP:1.95
Silicos ITLogP: 0.41
Consensus LogP:1.46

Water solubility
ESOL
LogS: -2.25
Solubility(mg/ml): 1.390000
Solubility(mol/l): 0.005600
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.906000
Solubility(mol/l): 0.003640
Class: Soluble

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.190000
Solubility(mol/l): 0.000762
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: -6.87
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97
13673968

Cc1ccc(cc1)OCCNS(=O)(=O)C
Physiochemical Properties
Formula: C10H15NO3S
Mol.Weight: 229.30
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 59.28
TPSA: 63.78

Lipophilicity
ILOGP: 1.78
XLOGP3: 1.36
WLOGP: 2.00

MLOGP:0.74
Silicos ITLogP: 1.06
Consensus LogP:1.39

Water solubility
ESOL
LogS: -2.08
Solubility(mg/ml): 1.890000
Solubility(mol/l): 0.008230
Class: Soluble

Ali
LogS: -2.30
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.004990
Class: Soluble

SilicosIT
LogS: -3.71
Solubility(mg/ml): 0.045100
Solubility(mol/l): 0.000197
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: -6.73
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.06
49631842

O=S(=O)(C1CC[NH2+]CC1)[N-]c1ccccc1
Physiochemical Properties
Formula: C11H16N2O2S
Mol.Weight: 240.32
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 69.08
TPSA: 59.13

Lipophilicity
ILOGP: 1.46
XLOGP3: 1.01
WLOGP: 1.45

MLOGP:-2.24
Silicos ITLogP: 0.69
Consensus LogP:0.47

Water solubility
ESOL
LogS: -2.05
Solubility(mg/ml): 2.160000
Solubility(mol/l): 0.009000
Class: Soluble

Ali
LogS: -1.84
Solubility(mg/ml): 3.470000
Solubility(mol/l): 0.014400
Class: Very soluble

SilicosIT
LogS: -3.59
Solubility(mg/ml): 0.061800
Solubility(mol/l): 0.000257
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.45
78883817

Cc1ccccc1CCNS(=O)(=O)N
Physiochemical Properties
Formula: C9H14N2O2S
Mol.Weight: 214.28
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 55.65
TPSA: 80.57

Lipophilicity
ILOGP: 0.77
XLOGP3: 0.97
WLOGP: 1.41

MLOGP:1.38
Silicos ITLogP: 0.31
Consensus LogP:0.97

Water solubility
ESOL
LogS: -1.83
Solubility(mg/ml): 3.150000
Solubility(mol/l): 0.014700
Class: Very soluble

Ali
LogS: -2.25
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.005630
Class: Soluble

SilicosIT
LogS: -3.22
Solubility(mg/ml): 0.129000
Solubility(mol/l): 0.000604
Class: 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: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.93
39100270

CCOc1ccccc1NS(=O)(=O)[O-]
Physiochemical Properties
Formula: C8H10NO4S
Mol.Weight: 216.23
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 50.92
TPSA: 86.84

Lipophilicity
ILOGP: 1.29
XLOGP3: 0.79
WLOGP: 1.85

MLOGP:0.77
Silicos ITLogP: -0.23
Consensus LogP:0.89

Water solubility
ESOL
LogS: -1.73
Solubility(mg/ml): 4.010000
Solubility(mol/l): 0.018600
Class: Very soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.380000
Solubility(mol/l): 0.006390
Class: Soluble

SilicosIT
LogS: -2.34
Solubility(mg/ml): 0.991000
Solubility(mol/l): 0.004580
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.06
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: 2.15
57534232

OC[C@@H](CS(=O)(=O)[N-]c1ccc(cc1)C)C
Physiochemical Properties
Formula: C11H16NO3S
Mol.Weight: 242.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 64.84
TPSA: 62.75

Lipophilicity
ILOGP: 1.55
XLOGP3: 1.36
WLOGP: 3.04

MLOGP:1.84
Silicos ITLogP: 1.12
Consensus LogP:1.78

Water solubility
ESOL
LogS: -2.15
Solubility(mg/ml): 1.730000
Solubility(mol/l): 0.007130
Class: Soluble

Ali
LogS: -2.28
Solubility(mg/ml): 1.270000
Solubility(mol/l): 0.005250
Class: Soluble

SilicosIT
LogS: -3.44
Solubility(mg/ml): 0.088400
Solubility(mol/l): 0.000365
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: -6.81
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.91
95723885

N#Cc1ccc(c(c1)O)[N-]S(=O)(=O)C
Physiochemical Properties
Formula: C8H7N2O3S
Mol.Weight: 211.22
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.12
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 1
MR: 51.03
TPSA: 86.54

Lipophilicity
ILOGP: 0.63
XLOGP3: 0.25
WLOGP: 2.31

MLOGP:0.28
Silicos ITLogP: -0.12
Consensus LogP:0.67

Water solubility
ESOL
LogS: -1.49
Solubility(mg/ml): 6.800000
Solubility(mol/l): 0.032200
Class: Very soluble

Ali
LogS: -1.63
Solubility(mg/ml): 4.970000
Solubility(mol/l): 0.023600
Class: Very soluble

SilicosIT
LogS: -2.28
Solubility(mg/ml): 1.110000
Solubility(mol/l): 0.005250
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.41
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.93
34842463

N#Cc1ccc(c(c1)F)[N-]S(=O)(=O)C
Physiochemical Properties
Formula: C8H6FN2O2S
Mol.Weight: 213.21
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.12
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 0
MR: 48.96
TPSA: 66.31

Lipophilicity
ILOGP: 1.27
XLOGP3: 1.47
WLOGP: 3.16

MLOGP:1.27
Silicos ITLogP: 0.78
Consensus LogP:1.59

Water solubility
ESOL
LogS: -2.27
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.005330
Class: Soluble

Ali
LogS: -2.47
Solubility(mg/ml): 0.724000
Solubility(mol/l): 0.003400
Class: Soluble

SilicosIT
LogS: -3.13
Solubility(mg/ml): 0.157000
Solubility(mol/l): 0.000735
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.56
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99
76160901

[NH3+][C@H](C(=O)[O-])Cc1ccc2c(c1)CCN2C(=O)C
Physiochemical Properties
Formula: C13H16N2O3
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 69.82
TPSA: 88.08

Lipophilicity
ILOGP: 1.43
XLOGP3: -2.02
WLOGP: -1.88

MLOGP:-2.92
Silicos ITLogP: 1.01
Consensus LogP:-0.88

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

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

SilicosIT
LogS: -2.10
Solubility(mg/ml): 1.990000
Solubility(mol/l): 0.008040
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.25
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
49830904

N#C[C@@H](N(S(=O)(=O)C)C)c1ccccc1F
Physiochemical Properties
Formula: C10H11FN2O2S
Mol.Weight: 242.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 0
MR: 57.40
TPSA: 69.55

Lipophilicity
ILOGP: 1.54
XLOGP3: 1.10
WLOGP: 2.46

MLOGP:0.80
Silicos ITLogP: 0.75
Consensus LogP:1.33

Water solubility
ESOL
LogS: -2.11
Solubility(mg/ml): 1.860000
Solubility(mol/l): 0.007680
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.700000
Solubility(mol/l): 0.007030
Class: Soluble

SilicosIT
LogS: -2.85
Solubility(mg/ml): 0.339000
Solubility(mol/l): 0.001400
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.00
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.56
37461675

Nc1ccc(cn1)NS(=O)(=O)N(C)C
Physiochemical Properties
Formula: C7H12N4O2S
Mol.Weight: 216.26
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.29
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 54.61
TPSA: 96.70

Lipophilicity
ILOGP: 0.92
XLOGP3: -0.62
WLOGP: 0.78

MLOGP:-0.36
Silicos ITLogP: -1.70
Consensus LogP:-0.20

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

Ali
LogS: -0.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.115000
Class: Very soluble

SilicosIT
LogS: -1.76
Solubility(mg/ml): 3.750000
Solubility(mol/l): 0.017300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.06
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.56
77010890

[O-]C(=O)[C@@H]1COCCN1S(=O)(=O)C
Physiochemical Properties
Formula: C6H10NO5S
Mol.Weight: 208.21
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 2
H-bond acceptors: 6
H-bond donors: 0
MR: 45.53
TPSA: 95.12

Lipophilicity
ILOGP: 0.80
XLOGP3: -1.23
WLOGP: -1.90

MLOGP:-1.88
Silicos ITLogP: -1.32
Consensus LogP:-1.11

Water solubility
ESOL
LogS: -0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.597000
Class: Very soluble

Ali
LogS: -0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.534000
Class: Very soluble

SilicosIT
LogS: 0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.960000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.44
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.89
95720031

Cc1ncc(cc1[N-]S(=O)(=O)C)OC1CC1
Physiochemical Properties
Formula: C10H13N2O3S
Mol.Weight: 241.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 61.04
TPSA: 64.64

Lipophilicity
ILOGP: 1.87
XLOGP3: 0.74
WLOGP: 2.91

MLOGP:0.60
Silicos ITLogP: 0.86
Consensus LogP:1.39

Water solubility
ESOL
LogS: -1.82
Solubility(mg/ml): 3.690000
Solubility(mol/l): 0.015300
Class: Very soluble

Ali
LogS: -1.68
Solubility(mg/ml): 5.080000
Solubility(mol/l): 0.021100
Class: Very soluble

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.182000
Solubility(mol/l): 0.000753
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
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: 2.37
74941702

CCS(=O)(=O)c1ccc(cc1C(=O)[O-])Cl
Physiochemical Properties
Formula: C9H8ClO4S
Mol.Weight: 247.68
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 54.37
TPSA: 82.65

Lipophilicity
ILOGP: 0.94
XLOGP3: 1.80
WLOGP: 1.58

MLOGP:2.00
Silicos ITLogP: 1.55
Consensus LogP:1.57

Water solubility
ESOL
LogS: -2.61
Solubility(mg/ml): 0.611000
Solubility(mol/l): 0.002470
Class: Soluble

Ali
LogS: -3.15
Solubility(mg/ml): 0.173000
Solubility(mol/l): 0.000700
Class: Soluble

SilicosIT
LogS: -3.11
Solubility(mg/ml): 0.192000
Solubility(mol/l): 0.000776
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.53
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
76643973

Cc1nc2c(s1)C[C@](CC2)([NH3+])C(=O)[O-]
Physiochemical Properties
Formula: C9H12N2O2S
Mol.Weight: 212.27
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 53.15
TPSA: 108.90

Lipophilicity
ILOGP: 1.39
XLOGP3: -1.69
WLOGP: -1.33

MLOGP:-3.78
Silicos ITLogP: 2.12
Consensus LogP:-0.66

Water solubility
ESOL
LogS: -0.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.513000
Class: Very soluble

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

SilicosIT
LogS: -1.80
Solubility(mg/ml): 3.360000
Solubility(mol/l): 0.015800
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.79
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.31
2599058

[O-]C(=O)c1cnccc1S(=O)(=O)[O-]
Physiochemical Properties
Formula: C6H3NO5S
Mol.Weight: 201.16
Heavy atoms: 13
Aromatic heavy atoms:6
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 6
H-bond donors: 0
MR: 37.26
TPSA: 118.60

Lipophilicity
ILOGP: -0.55
XLOGP3: -0.87
WLOGP: -0.57

MLOGP:-1.90
Silicos ITLogP: -0.81
Consensus LogP:-0.94

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

Ali
LogS: -1.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.072600
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: -8.14
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.92
77404074

CC[C@H](c1cc(F)ccc1F)NS(=O)(=O)N
Physiochemical Properties
Formula: C9H12F2N2O2S
Mol.Weight: 250.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 55.41
TPSA: 80.57

Lipophilicity
ILOGP: 1.35
XLOGP3: 1.28
WLOGP: 2.81

MLOGP:2.22
Silicos ITLogP: 0.92
Consensus LogP:1.72

Water solubility
ESOL
LogS: -2.21
Solubility(mg/ml): 1.540000
Solubility(mol/l): 0.006140
Class: Soluble

Ali
LogS: -2.57
Solubility(mg/ml): 0.671000
Solubility(mol/l): 0.002680
Class: Soluble

SilicosIT
LogS: -3.42
Solubility(mg/ml): 0.095100
Solubility(mol/l): 0.000380
Class: 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: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.80
95710388

Oc1cc(ccc1NS(=O)(=O)C)C(C)C
Physiochemical Properties
Formula: C10H15NO3S
Mol.Weight: 229.30
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 61.31
TPSA: 74.78

Lipophilicity
ILOGP: 1.49
XLOGP3: 1.66
WLOGP: 2.78

MLOGP:1.00
Silicos ITLogP: 0.88
Consensus LogP:1.56

Water solubility
ESOL
LogS: -2.41
Solubility(mg/ml): 0.901000
Solubility(mol/l): 0.003930
Class: Soluble

Ali
LogS: -2.84
Solubility(mg/ml): 0.328000
Solubility(mol/l): 0.001430
Class: Soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.220000
Solubility(mol/l): 0.000962
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: -6.52
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.89
57493204

N#C[C@H](C(C)C)NS(=O)(=O)N(C)C
Physiochemical Properties
Formula: C7H15N3O2S
Mol.Weight: 205.28
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 50.17
TPSA: 81.58

Lipophilicity
ILOGP: 1.46
XLOGP3: 0.39
WLOGP: 1.01

MLOGP:0.08
Silicos ITLogP: -1.20
Consensus LogP:0.35

Water solubility
ESOL
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.080500
Class: Very soluble

Ali
LogS: -1.67
Solubility(mg/ml): 4.400000
Solubility(mol/l): 0.021400
Class: Very soluble

SilicosIT
LogS: -0.93
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.117000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.28
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.20
6703428

COc1ccc(cc1)CN(S(=O)(=O)C)C
Physiochemical Properties
Formula: C10H15NO3S
Mol.Weight: 229.30
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 59.37
TPSA: 54.99

Lipophilicity
ILOGP: 2.04
XLOGP3: 0.98
WLOGP: 2.02

MLOGP:0.74
Silicos ITLogP: 0.62
Consensus LogP:1.28

Water solubility
ESOL
LogS: -1.91
Solubility(mg/ml): 2.810000
Solubility(mol/l): 0.012300
Class: Very soluble

Ali
LogS: -1.72
Solubility(mg/ml): 4.340000
Solubility(mol/l): 0.018900
Class: Very soluble

SilicosIT
LogS: -2.97
Solubility(mg/ml): 0.244000
Solubility(mol/l): 0.001060
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.00
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.68
44509382

CCOc1ccccc1[N-]S(=O)(=O)CC#N
Physiochemical Properties
Formula: C10H11N2O3S
Mol.Weight: 239.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 60.14
TPSA: 75.54

Lipophilicity
ILOGP: 1.47
XLOGP3: 1.56
WLOGP: 3.02

MLOGP:0.90
Silicos ITLogP: 0.61
Consensus LogP:1.51

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

Ali
LogS: -2.76
Solubility(mg/ml): 0.419000
Solubility(mol/l): 0.001750
Class: Soluble

SilicosIT
LogS: -3.40
Solubility(mg/ml): 0.094400
Solubility(mol/l): 0.000394
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.65
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44
83333783

[O-]C(=O)[C@@H](Cc1[nH]c2c(c1C)cccc2O)[NH3+]
Physiochemical Properties
Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 63.66
TPSA: 103.79

Lipophilicity
ILOGP: 1.06
XLOGP3: -1.24
WLOGP: -0.92

MLOGP:-3.41
Silicos ITLogP: 1.55
Consensus LogP:-0.59

Water solubility
ESOL
LogS: -0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.197000
Class: Very soluble

Ali
LogS: -0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.360000
Class: Very soluble

SilicosIT
LogS: -2.57
Solubility(mg/ml): 0.629000
Solubility(mol/l): 0.002690
Class: Soluble

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

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
95724978

[O-]C(=O)[C@@H](Cc1[nH]c2c(c1C)cccc2O)[NH3+]
Physiochemical Properties
Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 63.66
TPSA: 103.79

Lipophilicity
ILOGP: 1.06
XLOGP3: -1.24
WLOGP: -0.92

MLOGP:-3.41
Silicos ITLogP: 1.55
Consensus LogP:-0.59

Water solubility
ESOL
LogS: -0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.197000
Class: Very soluble

Ali
LogS: -0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.360000
Class: Very soluble

SilicosIT
LogS: -2.57
Solubility(mg/ml): 0.629000
Solubility(mol/l): 0.002690
Class: Soluble

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

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
83075030

[O-]C(=O)[C@]1([NH3+])COc2c(C1)ccc1c2cc[nH]1
Physiochemical Properties
Formula: C12H12N2O3
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 2
MR: 61.09
TPSA: 92.79

Lipophilicity
ILOGP: 0.44
XLOGP3: -1.71
WLOGP: -1.17

MLOGP:-3.41
Silicos ITLogP: 1.49
Consensus LogP:-0.87

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

Ali
LogS: 0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.880000
Class: Highly soluble

SilicosIT
LogS: -2.87
Solubility(mg/ml): 0.317000
Solubility(mol/l): 0.001360
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.93
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: 2.68
95944481

CCCc1cccc(c1S(=O)(=O)N)C(=O)[O-]
Physiochemical Properties
Formula: C10H12NO4S
Mol.Weight: 242.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 57.03
TPSA: 108.67

Lipophilicity
ILOGP: 1.00
XLOGP3: 1.35
WLOGP: 0.73

MLOGP:0.90
Silicos ITLogP: 0.55
Consensus LogP:0.91

Water solubility
ESOL
LogS: -2.21
Solubility(mg/ml): 1.510000
Solubility(mol/l): 0.006220
Class: Soluble

Ali
LogS: -3.23
Solubility(mg/ml): 0.141000
Solubility(mol/l): 0.000583
Class: Soluble

SilicosIT
LogS: -2.54
Solubility(mg/ml): 0.697000
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: -6.82
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.37
47843865

NS(=O)(=O)N1CCOc2c1cccc2
Physiochemical Properties
Formula: C8H10N2O3S
Mol.Weight: 214.24
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 1
MR: 54.83
TPSA: 81.01

Lipophilicity
ILOGP: 1.17
XLOGP3: 0.14
WLOGP: 0.79

MLOGP:0.38
Silicos ITLogP: -0.68
Consensus LogP:0.36

Water solubility
ESOL
LogS: -1.51
Solubility(mg/ml): 6.660000
Solubility(mol/l): 0.031100
Class: Very soluble

Ali
LogS: -1.40
Solubility(mg/ml): 8.570000
Solubility(mol/l): 0.040000
Class: Very soluble

SilicosIT
LogS: -1.60
Solubility(mg/ml): 5.390000
Solubility(mol/l): 0.025200
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.51
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
95709869

Oc1cc(ccc1NS(=O)(=O)C)C(C)(C)C
Physiochemical Properties
Formula: C11H17NO3S
Mol.Weight: 243.32
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 66.00
TPSA: 74.78

Lipophilicity
ILOGP: 1.35
XLOGP3: 2.20
WLOGP: 2.95

MLOGP:1.30
Silicos ITLogP: 1.10
Consensus LogP:1.78

Water solubility
ESOL
LogS: -2.81
Solubility(mg/ml): 0.373000
Solubility(mol/l): 0.001530
Class: Soluble

Ali
LogS: -3.40
Solubility(mg/ml): 0.095900
Solubility(mol/l): 0.000394
Class: Soluble

SilicosIT
LogS: -3.40
Solubility(mg/ml): 0.096200
Solubility(mol/l): 0.000395
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: -6.22
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.00
82366778

[O-]C(=O)[C@@H](Cc1ccc2c(c1)cc(o2)C)[NH3+]
Physiochemical Properties
Formula: C12H13NO3
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 59.55
TPSA: 80.91

Lipophilicity
ILOGP: 1.67
XLOGP3: -0.61
WLOGP: -0.36

MLOGP:-2.85
Silicos ITLogP: 1.89
Consensus LogP:-0.05

Water solubility
ESOL
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.092600
Class: Very soluble

Ali
LogS: -0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.241000
Class: Very soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.156000
Solubility(mol/l): 0.000710
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.07
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.60
83133262

COc1ccc2c(c1)SC[C@@](C2)([NH3+])C(=O)[O-]
Physiochemical Properties
Formula: C11H13NO3S
Mol.Weight: 239.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 60.95
TPSA: 102.30

Lipophilicity
ILOGP: 1.67
XLOGP3: -1.33
WLOGP: -0.93

MLOGP:-2.69
Silicos ITLogP: 1.48
Consensus LogP:-0.36

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.70
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.21
48507673

N#Cc1ccc(cc1)CS(=O)(=O)NC(=O)C
Physiochemical Properties
Formula: C10H10N2O3S
Mol.Weight: 238.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 57.70
TPSA: 95.41

Lipophilicity
ILOGP: 0.82
XLOGP3: 0.53
WLOGP: 1.45

MLOGP:-0.12
Silicos ITLogP: 0.61
Consensus LogP:0.66

Water solubility
ESOL
LogS: -1.66
Solubility(mg/ml): 5.160000
Solubility(mol/l): 0.021600
Class: Very soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.870000
Solubility(mol/l): 0.007860
Class: Soluble

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.148000
Solubility(mol/l): 0.000619
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.38
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
50430746

[NH3+]Cc1ccc(c(c1)[N-]S(=O)(=O)C)C
Physiochemical Properties
Formula: C9H14N2O2S
Mol.Weight: 214.28
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 58.19
TPSA: 70.16

Lipophilicity
ILOGP: 1.47
XLOGP3: 0.11
WLOGP: 1.63

MLOGP:-2.44
Silicos ITLogP: 0.45
Consensus LogP:0.24

Water solubility
ESOL
LogS: -1.36
Solubility(mg/ml): 9.420000
Solubility(mol/l): 0.044000
Class: Very soluble

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

SilicosIT
LogS: -3.20
Solubility(mg/ml): 0.135000
Solubility(mol/l): 0.000628
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.53
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.78
82365754

[O-]C(=O)[C@@H](Cc1cnc2c(c1)[nH]c(n2)C)[NH3+]
Physiochemical Properties
Formula: C10H12N4O2
Mol.Weight: 220.23
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.30
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 57.23
TPSA: 109.34

Lipophilicity
ILOGP: 0.25
XLOGP3: -2.18
WLOGP: -1.83

MLOGP:-3.98
Silicos ITLogP: 0.97
Consensus LogP:-1.36

Water solubility
ESOL
LogS: -0.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.891000
Class: Very soluble

Ali
LogS: 0.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.600000
Class: Highly soluble

SilicosIT
LogS: -2.40
Solubility(mg/ml): 0.873000
Solubility(mol/l): 0.003960
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.19
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.47
82287603

[O-]C(=O)[C@@H](Cc1ccc2c(c1)nc([nH]2)C)[NH3+]
Physiochemical Properties
Formula: C11H13N3O2
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 59.43
TPSA: 96.45

Lipophilicity
ILOGP: 0.78
XLOGP3: -1.44
WLOGP: -1.23

MLOGP:-3.29
Silicos ITLogP: 1.49
Consensus LogP:-0.74

Water solubility
ESOL
LogS: -0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.309000
Class: Very soluble

Ali
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.827000
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.66
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.14
83100870

[NH3+]C[C@@H](c1cn2c(n1)cc(cc2)C)CC(=O)[O-]
Physiochemical Properties
Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 63.34
TPSA: 85.07

Lipophilicity
ILOGP: 1.88
XLOGP3: -1.51
WLOGP: -0.89

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

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.80
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.74
95711047

CCc1c(O)cccc1[N-]S(=O)(=O)C
Physiochemical Properties
Formula: C9H12NO3S
Mol.Weight: 214.26
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 56.09
TPSA: 62.75

Lipophilicity
ILOGP: 1.21
XLOGP3: 1.33
WLOGP: 3.00

MLOGP:1.51
Silicos ITLogP: 0.68
Consensus LogP:1.55

Water solubility
ESOL
LogS: -2.13
Solubility(mg/ml): 1.610000
Solubility(mol/l): 0.007490
Class: Soluble

Ali
LogS: -2.25
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.005640
Class: Soluble

SilicosIT
LogS: -2.99
Solubility(mg/ml): 0.221000
Solubility(mol/l): 0.001030
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: -6.66
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.78
20082411

FC(S(=O)(=O)[N-]c1cc(N)ccc1C)F
Physiochemical Properties
Formula: C8H9F2N2O2S
Mol.Weight: 235.23
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 53.76
TPSA: 68.54

Lipophilicity
ILOGP: 0.82
XLOGP3: 1.52
WLOGP: 4.06

MLOGP:1.51
Silicos ITLogP: 0.57
Consensus LogP:1.70

Water solubility
ESOL
LogS: -2.35
Solubility(mg/ml): 1.040000
Solubility(mol/l): 0.004430
Class: Soluble

Ali
LogS: -2.57
Solubility(mg/ml): 0.636000
Solubility(mol/l): 0.002700
Class: Soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.226000
Solubility(mol/l): 0.000962
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.66
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: 2.01
36743312

N#Cc1cc(N)ccc1[N-]S(=O)(=O)C(F)F
Physiochemical Properties
Formula: C8H6F2N3O2S
Mol.Weight: 246.21
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.12
Rotatable bonds: 3
H-bond acceptors: 6
H-bond donors: 1
MR: 53.51
TPSA: 92.33

Lipophilicity
ILOGP: 0.57
XLOGP3: 1.43
WLOGP: 3.63

MLOGP:0.60
Silicos ITLogP: 0.13
Consensus LogP:1.27

Water solubility
ESOL
LogS: -2.35
Solubility(mg/ml): 1.110000
Solubility(mol/l): 0.004500
Class: Soluble

Ali
LogS: -2.97
Solubility(mg/ml): 0.261000
Solubility(mol/l): 0.001060
Class: Soluble

SilicosIT
LogS: -2.71
Solubility(mg/ml): 0.475000
Solubility(mol/l): 0.001930
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.79
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.18
41282434

CC(c1ccccc1N1CCCS1(=O)=O)C
Physiochemical Properties
Formula: C12H17NO2S
Mol.Weight: 239.33
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 0
MR: 69.82
TPSA: 45.76

Lipophilicity
ILOGP: 2.11
XLOGP3: 2.33
WLOGP: 3.05

MLOGP:1.77
Silicos ITLogP: 1.95
Consensus LogP:2.24

Water solubility
ESOL
LogS: -2.94
Solubility(mg/ml): 0.277000
Solubility(mol/l): 0.001160
Class: Soluble

Ali
LogS: -2.93
Solubility(mg/ml): 0.281000
Solubility(mol/l): 0.001170
Class: Soluble

SilicosIT
LogS: -3.32
Solubility(mg/ml): 0.115000
Solubility(mol/l): 0.000481
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.11
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52
20106162

COc1ccccc1CN(S(=O)(=O)C)C
Physiochemical Properties
Formula: C10H15NO3S
Mol.Weight: 229.30
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 59.37
TPSA: 54.99

Lipophilicity
ILOGP: 2.07
XLOGP3: 0.98
WLOGP: 2.02

MLOGP:0.74
Silicos ITLogP: 0.62
Consensus LogP:1.28

Water solubility
ESOL
LogS: -1.91
Solubility(mg/ml): 2.810000
Solubility(mol/l): 0.012300
Class: Very soluble

Ali
LogS: -1.72
Solubility(mg/ml): 4.340000
Solubility(mol/l): 0.018900
Class: Very soluble

SilicosIT
LogS: -2.97
Solubility(mg/ml): 0.244000
Solubility(mol/l): 0.001060
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.00
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.85
79272968

C[C@H](N(S(=O)(=O)N)C)c1ccc(cc1)C
Physiochemical Properties
Formula: C10H16N2O2S
Mol.Weight: 228.31
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 60.56
TPSA: 71.78

Lipophilicity
ILOGP: 1.90
XLOGP3: 1.10
WLOGP: 1.95

MLOGP:1.69
Silicos ITLogP: 0.06
Consensus LogP:1.34

Water solubility
ESOL
LogS: -2.05
Solubility(mg/ml): 2.050000
Solubility(mol/l): 0.008980
Class: Soluble

Ali
LogS: -2.20
Solubility(mg/ml): 1.440000
Solubility(mol/l): 0.006310
Class: Soluble

SilicosIT
LogS: -2.52
Solubility(mg/ml): 0.693000
Solubility(mol/l): 0.003030
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.91
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
83367754

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

Lipophilicity
ILOGP: 1.08
XLOGP3: -2.52
WLOGP: -1.54

MLOGP:-2.94
Silicos ITLogP: 0.84
Consensus LogP:-1.01

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.55
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.14
39962616

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10
83009709

[O-]C(=O)[C@@H](Cc1cn2c(n1)cc(cc2)C)[NH3+]
Physiochemical Properties
Formula: C11H13N3O2
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 58.53
TPSA: 85.07

Lipophilicity
ILOGP: 1.41
XLOGP3: -1.17
WLOGP: -1.45

MLOGP:-3.55
Silicos ITLogP: 0.40
Consensus LogP:-0.87

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.64
77401486

CCCS(=O)(=O)[N-]c1ccc(c(c1)F)NC
Physiochemical Properties
Formula: C10H14FN2O2S
Mol.Weight: 245.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 63.17
TPSA: 54.55

Lipophilicity
ILOGP: 1.74
XLOGP3: 1.87
WLOGP: 3.92

MLOGP:2.23
Silicos ITLogP: 1.20
Consensus LogP:2.19

Water solubility
ESOL
LogS: -2.49
Solubility(mg/ml): 0.800000
Solubility(mol/l): 0.003260
Class: Soluble

Ali
LogS: -2.64
Solubility(mg/ml): 0.566000
Solubility(mol/l): 0.002310
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012400
Solubility(mol/l): 0.000051
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.47
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.48
95723300

Oc1cc(ccc1NS(=O)(=O)C)CC1CC1
Physiochemical Properties
Formula: C11H15NO3S
Mol.Weight: 241.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 64.01
TPSA: 74.78

Lipophilicity
ILOGP: 0.60
XLOGP3: 1.91
WLOGP: 2.54

MLOGP:0.90
Silicos ITLogP: 1.23
Consensus LogP:1.44

Water solubility
ESOL
LogS: -2.55
Solubility(mg/ml): 0.676000
Solubility(mol/l): 0.002800
Class: Soluble

Ali
LogS: -3.10
Solubility(mg/ml): 0.190000
Solubility(mol/l): 0.000788
Class: Soluble

SilicosIT
LogS: -3.20
Solubility(mg/ml): 0.153000
Solubility(mol/l): 0.000635
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: -6.42
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.99
39126478

COC(=O)CNC(=O)[S@](=O)O
Physiochemical Properties
Formula: C4H7NO5S
Mol.Weight: 181.17
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 35.87
TPSA: 111.91

Lipophilicity
ILOGP: 0.83
XLOGP3: -0.90
WLOGP: -0.04

MLOGP:-1.47
Silicos ITLogP: -2.02
Consensus LogP:-0.72

Water solubility
ESOL
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.859000
Class: Very soluble

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

SilicosIT
LogS: 0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.570000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.04
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.92
19437769

CCCCS(=O)(=O)[N-]c1cccc(c1)C#N
Physiochemical Properties
Formula: C11H13N2O2S
Mol.Weight: 237.30
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 0
MR: 63.43
TPSA: 66.31

Lipophilicity
ILOGP: 1.92
XLOGP3: 1.86
WLOGP: 3.77

MLOGP:1.76
Silicos ITLogP: 1.42
Consensus LogP:2.15

Water solubility
ESOL
LogS: -2.43
Solubility(mg/ml): 0.881000
Solubility(mol/l): 0.003710
Class: Soluble

Ali
LogS: -2.87
Solubility(mg/ml): 0.317000
Solubility(mol/l): 0.001340
Class: Soluble

SilicosIT
LogS: -4.07
Solubility(mg/ml): 0.020200
Solubility(mol/l): 0.000085
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 2.52
32628058

[NH3+]CC#Cc1cccc(c1)NS(=O)(=O)C
Physiochemical Properties
Formula: C10H13N2O2S
Mol.Weight: 225.29
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 61.42
TPSA: 82.19

Lipophilicity
ILOGP: 1.38
XLOGP3: 0.14
WLOGP: 0.62

MLOGP:-3.03
Silicos ITLogP: 0.35
Consensus LogP:-0.11

Water solubility
ESOL
LogS: -1.49
Solubility(mg/ml): 7.310000
Solubility(mol/l): 0.032400
Class: Very soluble

Ali
LogS: -1.42
Solubility(mg/ml): 8.520000
Solubility(mol/l): 0.037800
Class: Very soluble

SilicosIT
LogS: -2.90
Solubility(mg/ml): 0.285000
Solubility(mol/l): 0.001260
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.57
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.45
83305502

COc1ccc2c(c1)CC[NH2+][C@@H]2CC(=O)[O-]
Physiochemical Properties
Formula: C12H15NO3
Mol.Weight: 221.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 62.68
TPSA: 65.97

Lipophilicity
ILOGP: 1.81
XLOGP3: -1.45
WLOGP: -1.71

MLOGP:-2.68
Silicos ITLogP: 1.70
Consensus LogP:-0.47

Water solubility
ESOL
LogS: -0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.419000
Class: Very soluble

Ali
LogS: 0.57
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.700000
Class: Highly soluble

SilicosIT
LogS: -2.96
Solubility(mg/ml): 0.241000
Solubility(mol/l): 0.001090
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.68
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
71780381

CS(=O)(=O)[N-]c1ccccc1OCC1CC1
Physiochemical Properties
Formula: C11H14NO3S
Mol.Weight: 240.30
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 0
MR: 63.09
TPSA: 51.75

Lipophilicity
ILOGP: 2.07
XLOGP3: 1.60
WLOGP: 3.46

MLOGP:1.72
Silicos ITLogP: 1.24
Consensus LogP:2.02

Water solubility
ESOL
LogS: -2.29
Solubility(mg/ml): 1.250000
Solubility(mol/l): 0.005180
Class: Soluble

Ali
LogS: -2.30
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.005030
Class: Soluble

SilicosIT
LogS: -3.51
Solubility(mg/ml): 0.073700
Solubility(mol/l): 0.000307
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25
29466017

Nc1nc(N)[nH+]c2c1cc(cc2)S(=O)(=O)N
Physiochemical Properties
Formula: C8H10N5O2S
Mol.Weight: 240.26
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 4
MR: 60.24
TPSA: 147.61

Lipophilicity
ILOGP: 0.54
XLOGP3: -0.44
WLOGP: -0.04

MLOGP:-1.04
Silicos ITLogP: -1.41
Consensus LogP:-0.48

Water solubility
ESOL
LogS: -1.45
Solubility(mg/ml): 8.550000
Solubility(mol/l): 0.035600
Class: Very soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.540000
Solubility(mol/l): 0.006390
Class: Soluble

SilicosIT
LogS: -2.18
Solubility(mg/ml): 1.570000
Solubility(mol/l): 0.006550
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: 0
Veber: 1
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18
83321941

CN1CCn2c(C1)[nH+]c(c2)C[C@H](C(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C10H17N4O2
Mol.Weight: 225.27
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 62.04
TPSA: 90.08

Lipophilicity
ILOGP: 1.38
XLOGP3: -3.70
WLOGP: -3.88

MLOGP:-4.71
Silicos ITLogP: -0.70
Consensus LogP:-2.32

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

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

SilicosIT
LogS: -0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.364000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.30
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.23
95725022

Cc1c[nH]/c(=N\S(=O)(=O)C)/c(c1)OC1CC1
Physiochemical Properties
Formula: C10H14N2O3S
Mol.Weight: 242.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 60.14
TPSA: 79.90

Lipophilicity
ILOGP: 1.98
XLOGP3: 0.71
WLOGP: 1.74

MLOGP:0.24
Silicos ITLogP: 1.96
Consensus LogP:1.33

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

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

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.183000
Solubility(mol/l): 0.000753
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.96
34462363

Clc1csc(n1)S(=O)(=O)N
Physiochemical Properties
Formula: C3H3ClN2O2S2
Mol.Weight: 198.65
Heavy atoms: 10
Aromatic heavy atoms:5
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 1
MR: 38.12
TPSA: 109.67

Lipophilicity
ILOGP: -0.01
XLOGP3: 0.81
WLOGP: 1.52

MLOGP:-1.44
Silicos ITLogP: 1.36
Consensus LogP:0.45

Water solubility
ESOL
LogS: -1.89
Solubility(mg/ml): 2.580000
Solubility(mol/l): 0.013000
Class: Very soluble

Ali
LogS: -2.69
Solubility(mg/ml): 0.401000
Solubility(mol/l): 0.002020
Class: Soluble

SilicosIT
LogS: -1.48
Solubility(mg/ml): 6.560000
Solubility(mol/l): 0.033000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.94
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.99
35588021

Fc1cccc(c1)CS(=O)(=O)[O-]
Physiochemical Properties
Formula: C7H6FO3S
Mol.Weight: 189.18
Heavy atoms: 12
Aromatic heavy atoms:6
Fraction Csp3: 0.14
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 0
MR: 40.05
TPSA: 65.58

Lipophilicity
ILOGP: -0.16
XLOGP3: 1.06
WLOGP: 2.22

MLOGP:1.61
Silicos ITLogP: 0.95
Consensus LogP:1.14

Water solubility
ESOL
LogS: -1.92
Solubility(mg/ml): 2.280000
Solubility(mol/l): 0.012100
Class: Very soluble

Ali
LogS: -2.03
Solubility(mg/ml): 1.770000
Solubility(mol/l): 0.009370
Class: Soluble

SilicosIT
LogS: -2.43
Solubility(mg/ml): 0.696000
Solubility(mol/l): 0.003680
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: -6.70
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: 2.31
83040547

COc1cccc2c1OC[C@@](C2)([NH3+])C(=O)[O-]
Physiochemical Properties
Formula: C11H13NO4
Mol.Weight: 223.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 55.72
TPSA: 86.23

Lipophilicity
ILOGP: 1.28
XLOGP3: -1.87
WLOGP: -1.64

MLOGP:-3.52
Silicos ITLogP: 0.92
Consensus LogP:-0.97

Water solubility
ESOL
LogS: -0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.644000
Class: Very soluble

Ali
LogS: 0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.790000
Class: Highly soluble

SilicosIT
LogS: -2.11
Solubility(mg/ml): 1.740000
Solubility(mol/l): 0.007820
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.99
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.79
95723282

Cc1cc(ccc1NS(=O)(=O)C)OC1CC1
Physiochemical Properties
Formula: C11H15NO3S
Mol.Weight: 241.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 63.67
TPSA: 63.78

Lipophilicity
ILOGP: 1.95
XLOGP3: 1.78
WLOGP: 2.73

MLOGP:0.90
Silicos ITLogP: 1.38
Consensus LogP:1.75

Water solubility
ESOL
LogS: -2.47
Solubility(mg/ml): 0.816000
Solubility(mol/l): 0.003380
Class: Soluble

Ali
LogS: -2.74
Solubility(mg/ml): 0.441000
Solubility(mol/l): 0.001830
Class: Soluble

SilicosIT
LogS: -3.50
Solubility(mg/ml): 0.077200
Solubility(mol/l): 0.000320
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.51
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.84
43518966

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: 0.95
XLOGP3: 0.86
WLOGP: 0.94

MLOGP:0.92
Silicos ITLogP: 0.53
Consensus LogP:0.84

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
57533998

[NH3+]CCS(=O)(=O)NCc1ccc(cc1C)C
Physiochemical Properties
Formula: C11H19N2O2S
Mol.Weight: 243.35
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 66.68
TPSA: 82.19

Lipophilicity
ILOGP: 1.25
XLOGP3: 0.61
WLOGP: 0.89

MLOGP:-2.92
Silicos ITLogP: 1.18
Consensus LogP:0.20

Water solubility
ESOL
LogS: -1.68
Solubility(mg/ml): 5.080000
Solubility(mol/l): 0.020900
Class: Very soluble

Ali
LogS: -1.91
Solubility(mg/ml): 2.990000
Solubility(mol/l): 0.012300
Class: Very soluble

SilicosIT
LogS: -4.01
Solubility(mg/ml): 0.023700
Solubility(mol/l): 0.000098
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: -7.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44
70237916

CCCS(=O)(=O)[N-]c1ccc(c(c1)F)C
Physiochemical Properties
Formula: C10H13FNO2S
Mol.Weight: 230.28
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 58.83
TPSA: 42.52

Lipophilicity
ILOGP: 1.98
XLOGP3: 2.25
WLOGP: 4.38

MLOGP:2.81
Silicos ITLogP: 1.95
Consensus LogP:2.67

Water solubility
ESOL
LogS: -2.72
Solubility(mg/ml): 0.442000
Solubility(mol/l): 0.001920
Class: Soluble

Ali
LogS: -2.78
Solubility(mg/ml): 0.383000
Solubility(mol/l): 0.001660
Class: Soluble

SilicosIT
LogS: -4.25
Solubility(mg/ml): 0.013100
Solubility(mol/l): 0.000057
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.11
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: 2.26
82538901

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

Lipophilicity
ILOGP: 1.25
XLOGP3: -2.62
WLOGP: -2.10

MLOGP:-3.35
Silicos ITLogP: 0.39
Consensus LogP:-1.28

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

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

SilicosIT
LogS: -2.28
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.005270
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.52
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.85
38678631

COc1ccccc1NS(=O)(=O)C1CC1
Physiochemical Properties
Formula: C10H13NO3S
Mol.Weight: 227.28
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 58.70
TPSA: 63.78

Lipophilicity
ILOGP: 1.98
XLOGP3: 1.24
WLOGP: 2.43

MLOGP:0.61
Silicos ITLogP: 0.89
Consensus LogP:1.43

Water solubility
ESOL
LogS: -2.06
Solubility(mg/ml): 1.970000
Solubility(mol/l): 0.008660
Class: Soluble

Ali
LogS: -2.18
Solubility(mg/ml): 1.510000
Solubility(mol/l): 0.006650
Class: Soluble

SilicosIT
LogS: -3.11
Solubility(mg/ml): 0.177000
Solubility(mol/l): 0.000778
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.81
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51
83334005

[NH3+][C@@H](C(=O)[O-])Cc1[nH]c2c(c1)nc(c(n2)C)C
Physiochemical Properties
Formula: C11H14N4O2
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 62.20
TPSA: 109.34

Lipophilicity
ILOGP: 1.20
XLOGP3: -2.16
WLOGP: -1.52

MLOGP:-4.10
Silicos ITLogP: 1.46
Consensus LogP:-1.03

Water solubility
ESOL
LogS: -0.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.749000
Class: Very soluble

Ali
LogS: 0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.480000
Class: Highly soluble

SilicosIT
LogS: -2.79
Solubility(mg/ml): 0.381000
Solubility(mol/l): 0.001630
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.26
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.75
76106099

C[C@@H]1CCC[NH+](C1)C[C@H](NS(=O)(=O)N)C
Physiochemical Properties
Formula: C9H22N3O2S
Mol.Weight: 236.35
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 3
MR: 65.51
TPSA: 85.01

Lipophilicity
ILOGP: 2.03
XLOGP3: 0.41
WLOGP: -0.82

MLOGP:-3.25
Silicos ITLogP: -0.87
Consensus LogP:-0.50

Water solubility
ESOL
LogS: -1.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.050200
Class: Very soluble

Ali
LogS: -1.76
Solubility(mg/ml): 4.090000
Solubility(mol/l): 0.017300
Class: Very soluble

SilicosIT
LogS: -1.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.059300
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.26
83103326

COc1ccc2c(c1)[nH]c(c2)C[C@H](C(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 63.17
TPSA: 92.79

Lipophilicity
ILOGP: 1.27
XLOGP3: -1.28
WLOGP: -0.92

MLOGP:-3.41
Silicos ITLogP: 1.56
Consensus LogP:-0.55

Water solubility
ESOL
LogS: -0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.243000
Class: Very soluble

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

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.304000
Solubility(mol/l): 0.001300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.64
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30
96060920

CN1CCN(Cc2c1nccc2)S(=O)(=O)C
Physiochemical Properties
Formula: C10H15N3O2S
Mol.Weight: 241.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 0
MR: 69.62
TPSA: 61.89

Lipophilicity
ILOGP: 1.56
XLOGP3: 0.17
WLOGP: 0.46

MLOGP:-0.08
Silicos ITLogP: -0.23
Consensus LogP:0.38

Water solubility
ESOL
LogS: -1.65
Solubility(mg/ml): 5.340000
Solubility(mol/l): 0.022100
Class: Very soluble

Ali
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.093900
Class: Very soluble

SilicosIT
LogS: -2.23
Solubility(mg/ml): 1.410000
Solubility(mol/l): 0.005830
Class: 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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.72
83298207

[O-]C(=O)[C@H]([NH3+])Cc1cn2c(n1)SCC2
Physiochemical Properties
Formula: C8H11N3O2S
Mol.Weight: 213.26
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 51.47
TPSA: 110.89

Lipophilicity
ILOGP: 0.81
XLOGP3: -2.73
WLOGP: -2.11

MLOGP:-4.25
Silicos ITLogP: 0.05
Consensus LogP:-1.65

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

Ali
LogS: 0.95
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.970000
Class: Highly soluble

SilicosIT
LogS: -0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.284000
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: -9.54
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.08
35688510

[O-]C(=O)[C@H]1CS(=O)(=O)c2c1cccc2
Physiochemical Properties
Formula: C9H7O4S
Mol.Weight: 211.21
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 0
MR: 47.02
TPSA: 82.65

Lipophilicity
ILOGP: 0.61
XLOGP3: 0.43
WLOGP: 0.39

MLOGP:0.77
Silicos ITLogP: 0.70
Consensus LogP:0.58

Water solubility
ESOL
LogS: -1.67
Solubility(mg/ml): 4.500000
Solubility(mol/l): 0.021300
Class: Very soluble

Ali
LogS: -1.73
Solubility(mg/ml): 3.910000
Solubility(mol/l): 0.018500
Class: Very soluble

SilicosIT
LogS: -2.02
Solubility(mg/ml): 2.000000
Solubility(mol/l): 0.009480
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.28
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.21
95710570

CC(Oc1c(O)cccc1[N-]S(=O)(=O)C)C
Physiochemical Properties
Formula: C10H14NO4S
Mol.Weight: 244.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 62.42
TPSA: 71.98

Lipophilicity
ILOGP: 1.82
XLOGP3: 1.30
WLOGP: 3.23

MLOGP:1.26
Silicos ITLogP: 0.44
Consensus LogP:1.61

Water solubility
ESOL
LogS: -2.19
Solubility(mg/ml): 1.590000
Solubility(mol/l): 0.006500
Class: Soluble

Ali
LogS: -2.41
Solubility(mg/ml): 0.946000
Solubility(mol/l): 0.003870
Class: Soluble

SilicosIT
LogS: -2.76
Solubility(mg/ml): 0.428000
Solubility(mol/l): 0.001750
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: -6.87
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: 2.34
75704218

[O-]C(=O)C[C@@H]1c2ccc(c(c2CC[NH2+]1)C)C
Physiochemical Properties
Formula: C13H17NO2
Mol.Weight: 219.28
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 66.12
TPSA: 56.74

Lipophilicity
ILOGP: 1.63
XLOGP3: -0.69
WLOGP: -1.10

MLOGP:-1.83
Silicos ITLogP: 2.66
Consensus LogP:0.14

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

Ali
LogS: -0.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.940000
Class: Very soluble

SilicosIT
LogS: -3.61
Solubility(mg/ml): 0.054000
Solubility(mol/l): 0.000246
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.13
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42
20471381

[NH3+]CCS(=O)(=O)[N-]c1ccc(cc1Cl)C
Physiochemical Properties
Formula: C9H13ClN2O2S
Mol.Weight: 248.73
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 63.04
TPSA: 70.16

Lipophilicity
ILOGP: 1.14
XLOGP3: 1.49
WLOGP: 2.31

MLOGP:-1.87
Silicos ITLogP: 0.98
Consensus LogP:0.81

Water solubility
ESOL
LogS: -2.35
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004440
Class: Soluble

Ali
LogS: -2.57
Solubility(mg/ml): 0.668000
Solubility(mol/l): 0.002690
Class: Soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.036500
Solubility(mol/l): 0.000147
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.76
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
95725025

CS(=O)(=O)[N-]c1ccccc1OC1CC1
Physiochemical Properties
Formula: C10H12NO3S
Mol.Weight: 226.27
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 58.28
TPSA: 51.75

Lipophilicity
ILOGP: 1.90
XLOGP3: 1.41
WLOGP: 3.21

MLOGP:1.42
Silicos ITLogP: 0.89
Consensus LogP:1.77

Water solubility
ESOL
LogS: -2.16
Solubility(mg/ml): 1.550000
Solubility(mol/l): 0.006870
Class: Soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.790000
Solubility(mol/l): 0.007920
Class: Soluble

SilicosIT
LogS: -3.11
Solubility(mg/ml): 0.176000
Solubility(mol/l): 0.000778
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.68
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: 2.11
1641137

[O-]S(=O)(=O)Cc1cccc2c1cccc2
Physiochemical Properties
Formula: C11H9O3S
Mol.Weight: 221.25
Heavy atoms: 15
Aromatic heavy atoms:10
Fraction Csp3: 0.09
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 57.60
TPSA: 65.58

Lipophilicity
ILOGP: 1.12
XLOGP3: 1.94
WLOGP: 2.81

MLOGP:2.22
Silicos ITLogP: 1.60
Consensus LogP:1.94

Water solubility
ESOL
LogS: -2.80
Solubility(mg/ml): 0.354000
Solubility(mol/l): 0.001600
Class: Soluble

Ali
LogS: -2.94
Solubility(mg/ml): 0.253000
Solubility(mol/l): 0.001140
Class: Soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.032400
Solubility(mol/l): 0.000146
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: -6.27
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: 2.41
11584577

[NH3+]CCS(=O)(=O)NCc1ccccc1C
Physiochemical Properties
Formula: C10H17N2O2S
Mol.Weight: 229.32
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 61.72
TPSA: 82.19

Lipophilicity
ILOGP: 0.91
XLOGP3: 0.25
WLOGP: 0.59

MLOGP:-3.22
Silicos ITLogP: 0.68
Consensus LogP:-0.16

Water solubility
ESOL
LogS: -1.39
Solubility(mg/ml): 9.440000
Solubility(mol/l): 0.041200
Class: Very soluble

Ali
LogS: -1.54
Solubility(mg/ml): 6.670000
Solubility(mol/l): 0.029100
Class: Very soluble

SilicosIT
LogS: -3.62
Solubility(mg/ml): 0.054500
Solubility(mol/l): 0.000238
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.36
71778855

O=C(CS(=O)(=O)N)OCc1ccccc1
Physiochemical Properties
Formula: C9H11NO4S
Mol.Weight: 229.25
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 53.98
TPSA: 94.84

Lipophilicity
ILOGP: 0.40
XLOGP3: 0.34
WLOGP: 0.95

MLOGP:0.07
Silicos ITLogP: 0.07
Consensus LogP:0.36

Water solubility
ESOL
LogS: -1.44
Solubility(mg/ml): 8.290000
Solubility(mol/l): 0.036200
Class: Very soluble

Ali
LogS: -1.90
Solubility(mg/ml): 2.920000
Solubility(mol/l): 0.012700
Class: Very soluble

SilicosIT
LogS: -2.47
Solubility(mg/ml): 0.777000
Solubility(mol/l): 0.003390
Class: 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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.11
86032099

O=S1(=O)OCCN1Cc1ccccc1
Physiochemical Properties
Formula: C9H11NO3S
Mol.Weight: 213.25
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 0
MR: 55.77
TPSA: 54.99

Lipophilicity
ILOGP: 1.66
XLOGP3: 0.83
WLOGP: 1.31

MLOGP:0.99
Silicos ITLogP: 0.72
Consensus LogP:1.10

Water solubility
ESOL
LogS: -1.87
Solubility(mg/ml): 2.880000
Solubility(mol/l): 0.013500
Class: Very soluble

Ali
LogS: -1.57
Solubility(mg/ml): 5.780000
Solubility(mol/l): 0.027100
Class: Very soluble

SilicosIT
LogS: -2.36
Solubility(mg/ml): 0.927000
Solubility(mol/l): 0.004350
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.01
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
74040093

NS(=O)(=O)N(C1CC1)Cc1ccccc1
Physiochemical Properties
Formula: C10H14N2O2S
Mol.Weight: 226.30
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 58.28
TPSA: 71.78

Lipophilicity
ILOGP: 1.61
XLOGP3: 0.89
WLOGP: 1.72

MLOGP:1.29
Silicos ITLogP: -0.07
Consensus LogP:1.09

Water solubility
ESOL
LogS: -1.84
Solubility(mg/ml): 3.300000
Solubility(mol/l): 0.014600
Class: Very soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.360000
Solubility(mol/l): 0.010400
Class: Very soluble

SilicosIT
LogS: -2.31
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004880
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.74
95731786

Fc1nc(ccc1OC1CC1)[N-]S(=O)(=O)C
Physiochemical Properties
Formula: C9H10FN2O3S
Mol.Weight: 245.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.44
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 0
MR: 56.03
TPSA: 64.64

Lipophilicity
ILOGP: 1.07
XLOGP3: 1.11
WLOGP: 3.16

MLOGP:1.12
Silicos ITLogP: 0.82
Consensus LogP:1.46

Water solubility
ESOL
LogS: -2.07
Solubility(mg/ml): 2.070000
Solubility(mol/l): 0.008450
Class: Soluble

Ali
LogS: -2.06
Solubility(mg/ml): 2.130000
Solubility(mol/l): 0.008700
Class: Soluble

SilicosIT
LogS: -3.01
Solubility(mg/ml): 0.237000
Solubility(mol/l): 0.000968
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.01
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: 2.48
82613549

[NH3+]CCS(=O)(=O)[N-]c1ccc2c(c1)[nH]cn2
Physiochemical Properties
Formula: C9H12N4O2S
Mol.Weight: 240.28
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 62.71
TPSA: 98.84

Lipophilicity
ILOGP: 0.58
XLOGP3: 0.39
WLOGP: 1.22

MLOGP:-3.69
Silicos ITLogP: -0.03
Consensus LogP:-0.31

Water solubility
ESOL
LogS: -1.73
Solubility(mg/ml): 4.500000
Solubility(mol/l): 0.018700
Class: Very soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.230000
Solubility(mol/l): 0.009300
Class: Soluble

SilicosIT
LogS: -3.35
Solubility(mg/ml): 0.109000
Solubility(mol/l): 0.000452
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.49
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
95731849

[NH3+]CCS(=O)(=O)[N-]c1ccc2c(c1)[nH]cn2
Physiochemical Properties
Formula: C9H12N4O2S
Mol.Weight: 240.28
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 62.71
TPSA: 98.84

Lipophilicity
ILOGP: 0.58
XLOGP3: 0.39
WLOGP: 1.22

MLOGP:-3.69
Silicos ITLogP: -0.03
Consensus LogP:-0.31

Water solubility
ESOL
LogS: -1.73
Solubility(mg/ml): 4.500000
Solubility(mol/l): 0.018700
Class: Very soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.230000
Solubility(mol/l): 0.009300
Class: Soluble

SilicosIT
LogS: -3.35
Solubility(mg/ml): 0.109000
Solubility(mol/l): 0.000452
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.49
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
37519092

Nc1ccc(c[nH+]1)[N-]S(=O)(=O)c1ccccc1
Physiochemical Properties
Formula: C11H11N3O2S
Mol.Weight: 249.29
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 66.23
TPSA: 82.68

Lipophilicity
ILOGP: 1.24
XLOGP3: 1.61
WLOGP: 2.57

MLOGP:1.32
Silicos ITLogP: 0.25
Consensus LogP:1.40

Water solubility
ESOL
LogS: -2.72
Solubility(mg/ml): 0.470000
Solubility(mol/l): 0.001890
Class: Soluble

Ali
LogS: -2.96
Solubility(mg/ml): 0.274000
Solubility(mol/l): 0.001100
Class: Soluble

SilicosIT
LogS: -4.17
Solubility(mg/ml): 0.017000
Solubility(mol/l): 0.000068
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: -6.68
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.50
44509359

N#CCS(=O)(=O)[N-]c1ccc(c(c1)Cl)C
Physiochemical Properties
Formula: C9H8ClN2O2S
Mol.Weight: 243.69
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 58.82
TPSA: 66.31

Lipophilicity
ILOGP: 1.14
XLOGP3: 2.82
WLOGP: 3.59

MLOGP:1.73
Silicos ITLogP: 1.35
Consensus LogP:2.13

Water solubility
ESOL
LogS: -3.23
Solubility(mg/ml): 0.145000
Solubility(mol/l): 0.000595
Class: Soluble

Ali
LogS: -3.87
Solubility(mg/ml): 0.032900
Solubility(mol/l): 0.000135
Class: Soluble

SilicosIT
LogS: -3.88
Solubility(mg/ml): 0.032500
Solubility(mol/l): 0.000133
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.78
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25
76171125

C[NH2+][C@@H](C(=O)[O-])Cc1nc2c(o1)ccc(c2)C
Physiochemical Properties
Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 62.25
TPSA: 82.77

Lipophilicity
ILOGP: 2.20
XLOGP3: -0.66
WLOGP: -1.01

MLOGP:-3.00
Silicos ITLogP: 1.79
Consensus LogP:-0.14

Water solubility
ESOL
LogS: -1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.099000
Class: Very soluble

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

SilicosIT
LogS: -3.58
Solubility(mg/ml): 0.062300
Solubility(mol/l): 0.000266
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.05
77416704

[O-]C(=O)[C@@H](Cc1ccc2c(c1)nc([nH]2)C(C)C)[NH3+]
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 69.05
TPSA: 96.45

Lipophilicity
ILOGP: 1.30
XLOGP3: -0.68
WLOGP: -0.41

MLOGP:-2.73
Silicos ITLogP: 2.06
Consensus LogP:-0.09

Water solubility
ESOL
LogS: -1.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.089000
Class: Very soluble

Ali
LogS: -0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.135000
Class: Very soluble

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.153000
Solubility(mol/l): 0.000619
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.29
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
41296773

Clc1ccc(c(c1)C)N1CCCS1(=O)=O
Physiochemical Properties
Formula: C10H12ClNO2S
Mol.Weight: 245.73
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 0
MR: 65.22
TPSA: 45.76

Lipophilicity
ILOGP: 2.00
XLOGP3: 2.19
WLOGP: 2.89

MLOGP:1.75
Silicos ITLogP: 2.06
Consensus LogP:2.18

Water solubility
ESOL
LogS: -2.97
Solubility(mg/ml): 0.261000
Solubility(mol/l): 0.001060
Class: Soluble

Ali
LogS: -2.78
Solubility(mg/ml): 0.403000
Solubility(mol/l): 0.001640
Class: Soluble

SilicosIT
LogS: -3.50
Solubility(mg/ml): 0.078100
Solubility(mol/l): 0.000318
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.24
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
63887176

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09
57529808

O=C1CCS(=O)(=O)N1Cc1ccccc1C
Physiochemical Properties
Formula: C11H13NO3S
Mol.Weight: 239.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 64.66
TPSA: 62.83

Lipophilicity
ILOGP: 2.06
XLOGP3: 0.86
WLOGP: 1.61

MLOGP:0.29
Silicos ITLogP: 1.46
Consensus LogP:1.25

Water solubility
ESOL
LogS: -2.01
Solubility(mg/ml): 2.330000
Solubility(mol/l): 0.009750
Class: Soluble

Ali
LogS: -1.76
Solubility(mg/ml): 4.130000
Solubility(mol/l): 0.017300
Class: Very soluble

SilicosIT
LogS: -3.18
Solubility(mg/ml): 0.160000
Solubility(mol/l): 0.000667
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.15
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30
75599740

NC1=NS(=O)(=O)[N-]c2c1cccc2
Physiochemical Properties
Formula: C7H6N3O2S
Mol.Weight: 196.21
Heavy atoms: 13
Aromatic heavy atoms:6
Fraction Csp3: 0.00
Rotatable bonds: 0
H-bond acceptors: 4
H-bond donors: 1
MR: 54.45
TPSA: 80.90

Lipophilicity
ILOGP: 0.49
XLOGP3: -0.19
WLOGP: 0.97

MLOGP:0.37
Silicos ITLogP: 0.15
Consensus LogP:0.36

Water solubility
ESOL
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.052700
Class: Very soluble

Ali
LogS: -1.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.088500
Class: Very soluble

SilicosIT
LogS: -2.33
Solubility(mg/ml): 0.928000
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: -7.63
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.01
245240

COc1ccccc1NS(=O)(=O)CC
Physiochemical Properties
Formula: C9H13NO3S
Mol.Weight: 215.27
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 56.01
TPSA: 63.78

Lipophilicity
ILOGP: 1.73
XLOGP3: 1.05
WLOGP: 2.35

MLOGP:0.70
Silicos ITLogP: 0.70
Consensus LogP:1.31

Water solubility
ESOL
LogS: -1.89
Solubility(mg/ml): 2.780000
Solubility(mol/l): 0.012900
Class: Very soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.250000
Solubility(mol/l): 0.010500
Class: Very soluble

SilicosIT
LogS: -3.30
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000500
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.32
79269998

C#CCN(S(=O)(=O)N)[C@H]1CCc2c1cccc2
Physiochemical Properties
Formula: C12H14N2O2S
Mol.Weight: 250.32
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 66.22
TPSA: 71.78

Lipophilicity
ILOGP: 1.77
XLOGP3: 0.87
WLOGP: 1.65

MLOGP:1.78
Silicos ITLogP: 0.36
Consensus LogP:1.29

Water solubility
ESOL
LogS: -2.00
Solubility(mg/ml): 2.480000
Solubility(mol/l): 0.009930
Class: Soluble

Ali
LogS: -1.96
Solubility(mg/ml): 2.740000
Solubility(mol/l): 0.010900
Class: Very soluble

SilicosIT
LogS: -2.39
Solubility(mg/ml): 1.020000
Solubility(mol/l): 0.004060
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.21
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 0
Synthetic Accessibility: 2.86
96984597

[O-]C(=O)C[C@H]1NCCc2c1cc1nc([nH]c1c2)C
Physiochemical Properties
Formula: C13H14N3O2
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 69.84
TPSA: 80.84

Lipophilicity
ILOGP: 1.16
XLOGP3: -1.46
WLOGP: -0.51

MLOGP:0.95
Silicos ITLogP: 2.22
Consensus LogP:0.47

Water solubility
ESOL
LogS: -0.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.212000
Class: Very soluble

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

SilicosIT
LogS: -3.73
Solubility(mg/ml): 0.045100
Solubility(mol/l): 0.000185
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.83
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51
82330203

C[C@H]1Cc2c(S1)cc(cc2)C[C@H](C(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H15NO2S
Mol.Weight: 237.32
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 64.20
TPSA: 93.07

Lipophilicity
ILOGP: 1.83
XLOGP3: -0.43
WLOGP: -0.37

MLOGP:-1.83
Silicos ITLogP: 2.12
Consensus LogP:0.26

Water solubility
ESOL
LogS: -1.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.075900
Class: Very soluble

Ali
LogS: -1.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.087200
Class: Very soluble

SilicosIT
LogS: -2.69
Solubility(mg/ml): 0.483000
Solubility(mol/l): 0.002040
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.05
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.26
95348106

C[C@H](S(=O)(=O)N)C(=O)OCc1ccccc1
Physiochemical Properties
Formula: C10H13NO4S
Mol.Weight: 243.28
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 58.79
TPSA: 94.84

Lipophilicity
ILOGP: 1.07
XLOGP3: 0.74
WLOGP: 1.34

MLOGP:0.37
Silicos ITLogP: 0.27
Consensus LogP:0.76

Water solubility
ESOL
LogS: -1.76
Solubility(mg/ml): 4.210000
Solubility(mol/l): 0.017300
Class: Very soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.190000
Solubility(mol/l): 0.004890
Class: Soluble

SilicosIT
LogS: -2.50
Solubility(mg/ml): 0.769000
Solubility(mol/l): 0.003160
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.26
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.64
96882357

C[C@@H]1Cc2c(O1)c1OC[C@@](Cc1cc2)([NH3+])C(=O)[O-]
Physiochemical Properties
Formula: C13H15NO4
Mol.Weight: 249.26
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 1
MR: 63.38
TPSA: 86.23

Lipophilicity
ILOGP: 1.51
XLOGP3: -1.40
WLOGP: -1.32

MLOGP:-2.97
Silicos ITLogP: 1.51
Consensus LogP:-0.53

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

Ali
LogS: 0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.230000
Class: Highly soluble

SilicosIT
LogS: -2.42
Solubility(mg/ml): 0.937000
Solubility(mol/l): 0.003760
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.29
39891627

CCc1nnc(s1)[N-]S(=O)(=O)N(C)C
Physiochemical Properties
Formula: C6H11N4O2S2
Mol.Weight: 235.31
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 0
MR: 55.23
TPSA: 99.78

Lipophilicity
ILOGP: 1.53
XLOGP3: 0.04
WLOGP: 1.99

MLOGP:-0.13
Silicos ITLogP: 0.08
Consensus LogP:0.70

Water solubility
ESOL
LogS: -1.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.047400
Class: Very soluble

Ali
LogS: -1.69
Solubility(mg/ml): 4.830000
Solubility(mol/l): 0.020500
Class: Very soluble

SilicosIT
LogS: -1.81
Solubility(mg/ml): 3.650000
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: -7.71
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: 3.57
73734322

OCn1c2C[NH2+][C@@H](Cc2c2c1cccc2)C(=O)[O-]
Physiochemical Properties
Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 69.30
TPSA: 81.90

Lipophilicity
ILOGP: 1.35
XLOGP3: -1.86
WLOGP: -2.36

MLOGP:-3.00
Silicos ITLogP: 0.73
Consensus LogP:-1.03

Water solubility
ESOL
LogS: -0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.369000
Class: Very soluble

Ali
LogS: 0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.560000
Class: Highly soluble

SilicosIT
LogS: -2.32
Solubility(mg/ml): 1.180000
Solubility(mol/l): 0.004800
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: -9.12
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.80
79283288

Fc1cccc(c1)[C@@H]1CCCN1S(=O)(=O)N
Physiochemical Properties
Formula: C10H13FN2O2S
Mol.Weight: 244.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 1
MR: 62.16
TPSA: 71.78

Lipophilicity
ILOGP: 1.78
XLOGP3: 0.96
WLOGP: 1.96

MLOGP:1.71
Silicos ITLogP: 0.36
Consensus LogP:1.35

Water solubility
ESOL
LogS: -2.10
Solubility(mg/ml): 1.920000
Solubility(mol/l): 0.007850
Class: Soluble

Ali
LogS: -2.05
Solubility(mg/ml): 2.150000
Solubility(mol/l): 0.008820
Class: Soluble

SilicosIT
LogS: -2.46
Solubility(mg/ml): 0.839000
Solubility(mol/l): 0.003440
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.53
58723618

CN(S(=O)(=O)N(CCc1ccccn1)C)C
Physiochemical Properties
Formula: C10H17N3O2S
Mol.Weight: 243.33
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 63.19
TPSA: 61.89

Lipophilicity
ILOGP: 2.19
XLOGP3: 0.35
WLOGP: 1.44

MLOGP:0.47
Silicos ITLogP: -0.42
Consensus LogP:0.80

Water solubility
ESOL
LogS: -1.52
Solubility(mg/ml): 7.410000
Solubility(mol/l): 0.030400
Class: Very soluble

Ali
LogS: -1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.061100
Class: Very soluble

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.610000
Solubility(mol/l): 0.002510
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.54
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
39121782

O=S(=O)(c1ccccc1)[N-]c1ccncn1
Physiochemical Properties
Formula: C10H8N3O2S
Mol.Weight: 234.25
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 0
MR: 58.72
TPSA: 68.30

Lipophilicity
ILOGP: 0.99
XLOGP3: 0.44
WLOGP: 2.95

MLOGP:1.17
Silicos ITLogP: 0.46
Consensus LogP:1.20

Water solubility
ESOL
LogS: -1.93
Solubility(mg/ml): 2.770000
Solubility(mol/l): 0.011800
Class: Very soluble

Ali
LogS: -1.44
Solubility(mg/ml): 8.460000
Solubility(mol/l): 0.036100
Class: Very soluble

SilicosIT
LogS: -4.15
Solubility(mg/ml): 0.016500
Solubility(mol/l): 0.000070
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.42
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.28
51953612

N#Cc1ccc(nc1)[N-]S(=O)(=O)CC(=O)[O-]
Physiochemical Properties
Formula: C8H5N3O4S
Mol.Weight: 239.21
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.12
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 0
MR: 51.44
TPSA: 119.33

Lipophilicity
ILOGP: -0.01
XLOGP3: 0.02
WLOGP: 0.12

MLOGP:-0.85
Silicos ITLogP: -0.80
Consensus LogP:-0.30

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

Ali
LogS: -2.08
Solubility(mg/ml): 2.000000
Solubility(mol/l): 0.008360
Class: Soluble

SilicosIT
LogS: -1.87
Solubility(mg/ml): 3.200000
Solubility(mol/l): 0.013400
Class: 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: 2.53
78253926

CC(N(C(=O)[C@@H]1CCCN1S(=O)(=O)C)C)C
Physiochemical Properties
Formula: C10H20N2O3S
Mol.Weight: 248.34
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.90
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 66.94
TPSA: 66.07

Lipophilicity
ILOGP: 2.15
XLOGP3: 0.36
WLOGP: 0.98

MLOGP:-0.17
Silicos ITLogP: -0.45
Consensus LogP:0.57

Water solubility
ESOL
LogS: -1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.045400
Class: Very soluble

Ali
LogS: -1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.048700
Class: Very soluble

SilicosIT
LogS: -0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.123000
Class: 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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.87
36743322

CCCS(=O)(=O)[N-]c1ccc(cc1C#N)N
Physiochemical Properties
Formula: C10H12N3O2S
Mol.Weight: 238.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 63.02
TPSA: 92.33

Lipophilicity
ILOGP: 1.03
XLOGP3: 1.37
WLOGP: 2.97

MLOGP:0.90
Silicos ITLogP: 0.35
Consensus LogP:1.33

Water solubility
ESOL
LogS: -2.19
Solubility(mg/ml): 1.520000
Solubility(mol/l): 0.006400
Class: Soluble

Ali
LogS: -2.91
Solubility(mg/ml): 0.292000
Solubility(mol/l): 0.001230
Class: Soluble

SilicosIT
LogS: -3.31
Solubility(mg/ml): 0.118000
Solubility(mol/l): 0.000495
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: -6.78
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: 2.60
30753046

CCOc1ccccc1CNS(=O)(=O)C
Physiochemical Properties
Formula: C10H15NO3S
Mol.Weight: 229.30
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 59.28
TPSA: 63.78

Lipophilicity
ILOGP: 1.69
XLOGP3: 1.16
WLOGP: 2.06

MLOGP:0.74
Silicos ITLogP: 1.06
Consensus LogP:1.34

Water solubility
ESOL
LogS: -1.96
Solubility(mg/ml): 2.520000
Solubility(mol/l): 0.011000
Class: Very soluble

Ali
LogS: -2.09
Solubility(mg/ml): 1.850000
Solubility(mol/l): 0.008050
Class: Soluble

SilicosIT
LogS: -3.71
Solubility(mg/ml): 0.045100
Solubility(mol/l): 0.000197
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.88
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00
89827789

NS(=O)(=O)N1CCC(=CC1)c1ccccc1
Physiochemical Properties
Formula: C11H14N2O2S
Mol.Weight: 238.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 67.32
TPSA: 71.78

Lipophilicity
ILOGP: 1.62
XLOGP3: 0.71
WLOGP: 1.68

MLOGP:1.50
Silicos ITLogP: 0.16
Consensus LogP:1.14

Water solubility
ESOL
LogS: -1.91
Solubility(mg/ml): 2.930000
Solubility(mol/l): 0.012300
Class: Very soluble

Ali
LogS: -1.80
Solubility(mg/ml): 3.820000
Solubility(mol/l): 0.016000
Class: Very soluble

SilicosIT
LogS: -2.45
Solubility(mg/ml): 0.853000
Solubility(mol/l): 0.003580
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.25
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.85
36352852

CS(=O)(=O)Nc1ccc(nc1)N1CCCC1
Physiochemical Properties
Formula: C10H15N3O2S
Mol.Weight: 241.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 67.15
TPSA: 70.68

Lipophilicity
ILOGP: 1.63
XLOGP3: 0.76
WLOGP: 1.56

MLOGP:0.19
Silicos ITLogP: 0.25
Consensus LogP:0.88

Water solubility
ESOL
LogS: -1.89
Solubility(mg/ml): 3.080000
Solubility(mol/l): 0.012800
Class: Very soluble

Ali
LogS: -1.82
Solubility(mg/ml): 3.620000
Solubility(mol/l): 0.015000
Class: Very soluble

SilicosIT
LogS: -2.84
Solubility(mg/ml): 0.348000
Solubility(mol/l): 0.001440
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.23
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.32
96984777

[O-]C(=O)[C@H]1Cn2c(C1)[nH+]c(c2)c1cnc(nn1)C
Physiochemical Properties
Formula: C11H11N5O2
Mol.Weight: 245.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 1
MR: 60.47
TPSA: 97.87

Lipophilicity
ILOGP: 1.16
XLOGP3: -1.08
WLOGP: -1.62

MLOGP:-0.57
Silicos ITLogP: 0.46
Consensus LogP:-0.33

Water solubility
ESOL
LogS: -1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.099900
Class: Very soluble

Ali
LogS: -0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.327000
Class: Very soluble

SilicosIT
LogS: -2.18
Solubility(mg/ml): 1.630000
Solubility(mol/l): 0.006650
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.56
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: 3.34
57533384

OCCCS(=O)(=O)[N-]c1ccccc1C#N
Physiochemical Properties
Formula: C10H11N2O3S
Mol.Weight: 239.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 59.78
TPSA: 86.54

Lipophilicity
ILOGP: 1.36
XLOGP3: 0.83
WLOGP: 2.36

MLOGP:0.64
Silicos ITLogP: 0.46
Consensus LogP:1.13

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

Ali
LogS: -2.23
Solubility(mg/ml): 1.410000
Solubility(mol/l): 0.005890
Class: Soluble

SilicosIT
LogS: -3.11
Solubility(mg/ml): 0.187000
Solubility(mol/l): 0.000782
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.17
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.59
38489936

Clc1ccccc1NS(=O)(=O)C1CC1
Physiochemical Properties
Formula: C9H10ClNO2S
Mol.Weight: 231.70
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 57.22
TPSA: 54.55

Lipophilicity
ILOGP: 1.76
XLOGP3: 1.68
WLOGP: 3.07

MLOGP:1.46
Silicos ITLogP: 1.52
Consensus LogP:1.90

Water solubility
ESOL
LogS: -2.45
Solubility(mg/ml): 0.814000
Solubility(mol/l): 0.003510
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.841000
Solubility(mol/l): 0.003630
Class: Soluble

SilicosIT
LogS: -3.60
Solubility(mg/ml): 0.058600
Solubility(mol/l): 0.000253
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.52
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.55
95713142

Oc1c(cccc1F)[N-]S(=O)(=O)C
Physiochemical Properties
Formula: C7H7FNO3S
Mol.Weight: 204.20
Heavy atoms: 13
Aromatic heavy atoms:6
Fraction Csp3: 0.14
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 1
MR: 46.27
TPSA: 62.75

Lipophilicity
ILOGP: 1.13
XLOGP3: 0.63
WLOGP: 3.00

MLOGP:1.30
Silicos ITLogP: 0.33
Consensus LogP:1.28

Water solubility
ESOL
LogS: -1.71
Solubility(mg/ml): 3.960000
Solubility(mol/l): 0.019400
Class: Very soluble

Ali
LogS: -1.52
Solubility(mg/ml): 6.130000
Solubility(mol/l): 0.030000
Class: Very soluble

SilicosIT
LogS: -2.47
Solubility(mg/ml): 0.689000
Solubility(mol/l): 0.003370
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.10
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91
37064677

Cc1ccc(c(c1)N)NS(=O)(=O)N(C)C
Physiochemical Properties
Formula: C9H15N3O2S
Mol.Weight: 229.30
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 61.79
TPSA: 83.81

Lipophilicity
ILOGP: 1.26
XLOGP3: 0.48
WLOGP: 1.69

MLOGP:1.09
Silicos ITLogP: -0.75
Consensus LogP:0.75

Water solubility
ESOL
LogS: -1.66
Solubility(mg/ml): 4.990000
Solubility(mol/l): 0.021800
Class: Very soluble

Ali
LogS: -1.81
Solubility(mg/ml): 3.560000
Solubility(mol/l): 0.015500
Class: Very soluble

SilicosIT
LogS: -2.52
Solubility(mg/ml): 0.691000
Solubility(mol/l): 0.003010
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.20
44509367

CCOc1ccc(cc1)[N-]S(=O)(=O)CC#N
Physiochemical Properties
Formula: C10H11N2O3S
Mol.Weight: 239.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 0
MR: 60.14
TPSA: 75.54

Lipophilicity
ILOGP: 1.26
XLOGP3: 1.56
WLOGP: 3.02

MLOGP:0.90
Silicos ITLogP: 0.61
Consensus LogP:1.47

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

Ali
LogS: -2.76
Solubility(mg/ml): 0.419000
Solubility(mol/l): 0.001750
Class: Soluble

SilicosIT
LogS: -3.40
Solubility(mg/ml): 0.094400
Solubility(mol/l): 0.000394
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.65
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
4010028

O=c1[nH]c2c([nH]1)cc(cc2)[N-]S(=O)(=O)C
Physiochemical Properties
Formula: C8H8N3O3S
Mol.Weight: 226.23
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.12
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 56.77
TPSA: 91.17

Lipophilicity
ILOGP: 0.63
XLOGP3: -0.47
WLOGP: 1.90

MLOGP:0.41
Silicos ITLogP: 0.64
Consensus LogP:0.62

Water solubility
ESOL
LogS: -1.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.055100
Class: Very soluble

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

SilicosIT
LogS: -3.19
Solubility(mg/ml): 0.146000
Solubility(mol/l): 0.000646
Class: 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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.88
77365777

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

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

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

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.01
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
41038259

CCS(=O)(=O)N[C@]1(CCCC[C@@H]1C)C(=O)[O-]
Physiochemical Properties
Formula: C10H18NO4S
Mol.Weight: 248.32
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.90
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 59.70
TPSA: 94.68

Lipophilicity
ILOGP: 1.46
XLOGP3: 1.33
WLOGP: 0.71

MLOGP:-1.98
Silicos ITLogP: 0.28
Consensus LogP:0.36

Water solubility
ESOL
LogS: -1.95
Solubility(mg/ml): 2.760000
Solubility(mol/l): 0.011100
Class: Very soluble

Ali
LogS: -2.92
Solubility(mg/ml): 0.299000
Solubility(mol/l): 0.001200
Class: Soluble

SilicosIT
LogS: -1.84
Solubility(mg/ml): 3.580000
Solubility(mol/l): 0.014400
Class: 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: 3.48
51137779

NC(=O)[C@@H](NS(=O)(=O)C)Cc1ccccc1
Physiochemical Properties
Formula: C10H14N2O3S
Mol.Weight: 242.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 60.50
TPSA: 97.64

Lipophilicity
ILOGP: 1.03
XLOGP3: -0.25
WLOGP: 0.71

MLOGP:-0.04
Silicos ITLogP: -0.05
Consensus LogP:0.28

Water solubility
ESOL
LogS: -1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.073800
Class: Very soluble

Ali
LogS: -1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.045500
Class: Very soluble

SilicosIT
LogS: -2.81
Solubility(mg/ml): 0.374000
Solubility(mol/l): 0.001550
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.56
48631250

Clc1ncnc(c1)NCCS(=O)(=O)N
Physiochemical Properties
Formula: C6H9ClN4O2S
Mol.Weight: 236.68
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 52.83
TPSA: 106.35

Lipophilicity
ILOGP: 0.11
XLOGP3: 0.74
WLOGP: 0.72

MLOGP:-1.58
Silicos ITLogP: -0.38
Consensus LogP:-0.08

Water solubility
ESOL
LogS: -1.83
Solubility(mg/ml): 3.530000
Solubility(mol/l): 0.014900
Class: Very soluble

Ali
LogS: -2.55
Solubility(mg/ml): 0.663000
Solubility(mol/l): 0.002800
Class: Soluble

SilicosIT
LogS: -2.70
Solubility(mg/ml): 0.469000
Solubility(mol/l): 0.001980
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.22
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.12
65284071

CCCS(=O)(=O)[N-]c1cccn2c1ncn2
Physiochemical Properties
Formula: C9H11N4O2S
Mol.Weight: 239.27
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 60.45
TPSA: 72.71

Lipophilicity
ILOGP: 1.07
XLOGP3: 0.61
WLOGP: 2.56

MLOGP:1.21
Silicos ITLogP: -0.44
Consensus LogP:1.00

Water solubility
ESOL
LogS: -1.86
Solubility(mg/ml): 3.300000
Solubility(mol/l): 0.013800
Class: Very soluble

Ali
LogS: -1.71
Solubility(mg/ml): 4.650000
Solubility(mol/l): 0.019400
Class: Very soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.305000
Solubility(mol/l): 0.001280
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.33
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.64
4492176

Cc1nn(c2c1[nH][s@](=O)[nH]2)c1ccccc1
Physiochemical Properties
Formula: C10H10N4OS
Mol.Weight: 234.28
Heavy atoms: 16
Aromatic heavy atoms:14
Fraction Csp3: 0.10
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 62.11
TPSA: 88.17

Lipophilicity
ILOGP: 1.68
XLOGP3: 2.27
WLOGP: 2.49

MLOGP:1.40
Silicos ITLogP: 2.24
Consensus LogP:2.02

Water solubility
ESOL
LogS: -3.30
Solubility(mg/ml): 0.116000
Solubility(mol/l): 0.000496
Class: Soluble

Ali
LogS: -3.76
Solubility(mg/ml): 0.040900
Solubility(mol/l): 0.000174
Class: Soluble

SilicosIT
LogS: -3.44
Solubility(mg/ml): 0.085800
Solubility(mol/l): 0.000366
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.12
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
82312229

CCCCOc1ccc2c(c1)C[C@H]([NH2+]C2)C(=O)[O-]
Physiochemical Properties
Formula: C14H19NO3
Mol.Weight: 249.31
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 72.30
TPSA: 65.97

Lipophilicity
ILOGP: 2.33
XLOGP3: -0.10
WLOGP: -0.93

MLOGP:-2.15
Silicos ITLogP: 2.44
Consensus LogP:0.32

Water solubility
ESOL
LogS: -1.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.057600
Class: Very soluble

Ali
LogS: -0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.147000
Class: Very soluble

SilicosIT
LogS: -3.77
Solubility(mg/ml): 0.042300
Solubility(mol/l): 0.000170
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.89
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.67
95726545

Cc1[nH+]cc(c(c1)OC1CC1)[N-]S(=O)(=O)C
Physiochemical Properties
Formula: C10H14N2O3S
Mol.Weight: 242.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 61.94
TPSA: 65.89

Lipophilicity
ILOGP: 1.84
XLOGP3: 0.74
WLOGP: 2.33

MLOGP:0.60
Silicos ITLogP: 0.86
Consensus LogP:1.27

Water solubility
ESOL
LogS: -1.82
Solubility(mg/ml): 3.650000
Solubility(mol/l): 0.015100
Class: Very soluble

Ali
LogS: -1.70
Solubility(mg/ml): 4.800000
Solubility(mol/l): 0.019800
Class: Very soluble

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.183000
Solubility(mol/l): 0.000753
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.25
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.41
44378844

[O-]C(=O)CS(=O)(=O)[N-]c1cccc(c1C)N
Physiochemical Properties
Formula: C9H10N2O4S
Mol.Weight: 242.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 58.30
TPSA: 108.67

Lipophilicity
ILOGP: 0.36
XLOGP3: 0.72
WLOGP: 0.75

MLOGP:0.60
Silicos ITLogP: -0.56
Consensus LogP:0.38

Water solubility
ESOL
LogS: -1.81
Solubility(mg/ml): 3.760000
Solubility(mol/l): 0.015500
Class: Very soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.637000
Solubility(mol/l): 0.002630
Class: Soluble

SilicosIT
LogS: -2.19
Solubility(mg/ml): 1.570000
Solubility(mol/l): 0.006490
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.27
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: 2.27
19474664

Nc1ccc2c(c1)sc(n2)[N-]S(=O)(=O)N
Physiochemical Properties
Formula: C7H7N4O2S2
Mol.Weight: 243.29
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 2
MR: 59.77
TPSA: 135.69

Lipophilicity
ILOGP: 0.20
XLOGP3: 0.25
WLOGP: 2.18

MLOGP:0.01
Silicos ITLogP: -0.23
Consensus LogP:0.48

Water solubility
ESOL
LogS: -1.82
Solubility(mg/ml): 3.700000
Solubility(mol/l): 0.015200
Class: Very soluble

Ali
LogS: -2.66
Solubility(mg/ml): 0.532000
Solubility(mol/l): 0.002190
Class: Soluble

SilicosIT
LogS: -2.23
Solubility(mg/ml): 1.420000
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: -7.61
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 1
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.63
96961867

[O-]C(=O)[C@H]1Cn2c(C1)[nH+]c(c2)c1snc(c1)C
Physiochemical Properties
Formula: C11H11N3O2S
Mol.Weight: 249.29
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 62.75
TPSA: 100.33

Lipophilicity
ILOGP: 1.33
XLOGP3: 0.71
WLOGP: -0.34

MLOGP:-0.14
Silicos ITLogP: 2.19
Consensus LogP:0.75

Water solubility
ESOL
LogS: -2.14
Solubility(mg/ml): 1.820000
Solubility(mol/l): 0.007310
Class: Soluble

Ali
LogS: -2.39
Solubility(mg/ml): 1.000000
Solubility(mol/l): 0.004030
Class: Soluble

SilicosIT
LogS: -2.19
Solubility(mg/ml): 1.610000
Solubility(mol/l): 0.006460
Class: 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: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.43
83100866

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

Lipophilicity
ILOGP: 1.47
XLOGP3: -1.51
WLOGP: -0.89

MLOGP:-3.27
Silicos ITLogP: 0.77
Consensus LogP:-0.69

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.80
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.73
33859362

CCS(=O)(=O)[N-]c1ccc(cc1)CC#N
Physiochemical Properties
Formula: C10H11N2O2S
Mol.Weight: 223.27
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 58.62
TPSA: 66.31

Lipophilicity
ILOGP: 1.43
XLOGP3: 0.91
WLOGP: 3.19

MLOGP:1.47
Silicos ITLogP: 1.04
Consensus LogP:1.61

Water solubility
ESOL
LogS: -1.83
Solubility(mg/ml): 3.310000
Solubility(mol/l): 0.014800
Class: Very soluble

Ali
LogS: -1.89
Solubility(mg/ml): 2.890000
Solubility(mol/l): 0.012900
Class: Very soluble

SilicosIT
LogS: -3.67
Solubility(mg/ml): 0.048300
Solubility(mol/l): 0.000216
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.02
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91
72198731

OC[C@@H](c1cc(F)ccc1S(=O)(=O)C)N
Physiochemical Properties
Formula: C9H12FNO3S
Mol.Weight: 233.26
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 53.14
TPSA: 88.77

Lipophilicity
ILOGP: 1.49
XLOGP3: -0.53
WLOGP: 1.40

MLOGP:0.85
Silicos ITLogP: 0.76
Consensus LogP:0.80

Water solubility
ESOL
LogS: -1.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.089100
Class: Very soluble

Ali
LogS: -0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.136000
Class: Very soluble

SilicosIT
LogS: -2.52
Solubility(mg/ml): 0.711000
Solubility(mol/l): 0.003050
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.10
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.71
83364417

Fc1ccc(c(c1)F)C[NH2+]CS(=O)(=O)[O-]
Physiochemical Properties
Formula: C8H9F2NO3S
Mol.Weight: 237.22
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 48.87
TPSA: 82.19

Lipophilicity
ILOGP: 0.89
XLOGP3: -1.81
WLOGP: 1.30

MLOGP:-2.17
Silicos ITLogP: 0.98
Consensus LogP:-0.16

Water solubility
ESOL
LogS: -0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.627000
Class: Very soluble

Ali
LogS: 0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.990000
Class: Highly soluble

SilicosIT
LogS: -3.17
Solubility(mg/ml): 0.159000
Solubility(mol/l): 0.000668
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.47
19426827

CCCS(=O)(=O)Nc1ccc(cc1)C(=O)C
Physiochemical Properties
Formula: C11H15NO3S
Mol.Weight: 241.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 64.52
TPSA: 71.62

Lipophilicity
ILOGP: 1.46
XLOGP3: 1.47
WLOGP: 2.93

MLOGP:0.95
Silicos ITLogP: 1.44
Consensus LogP:1.65

Water solubility
ESOL
LogS: -2.21
Solubility(mg/ml): 1.490000
Solubility(mol/l): 0.006170
Class: Soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.634000
Solubility(mol/l): 0.002630
Class: Soluble

SilicosIT
LogS: -3.91
Solubility(mg/ml): 0.029400
Solubility(mol/l): 0.000122
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.73
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21
37656128

C#CCNS(=O)(=O)N1CCCC[C@H]1C(=O)[O-]
Physiochemical Properties
Formula: C9H13N2O4S
Mol.Weight: 245.28
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 59.83
TPSA: 97.92

Lipophilicity
ILOGP: 1.37
XLOGP3: -0.17
WLOGP: -1.16

MLOGP:0.25
Silicos ITLogP: -1.05
Consensus LogP:-0.15

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

Ali
LogS: -1.43
Solubility(mg/ml): 9.090000
Solubility(mol/l): 0.037100
Class: Very soluble

SilicosIT
LogS: -0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.604000
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.23
38536923

COc1ccc(cc1)CN1CCCS1(=O)=O
Physiochemical Properties
Formula: C11H15NO3S
Mol.Weight: 241.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 65.98
TPSA: 54.99

Lipophilicity
ILOGP: 1.98
XLOGP3: 1.11
WLOGP: 1.78

MLOGP:0.64
Silicos ITLogP: 1.30
Consensus LogP:1.36

Water solubility
ESOL
LogS: -2.11
Solubility(mg/ml): 1.850000
Solubility(mol/l): 0.007680
Class: Soluble

Ali
LogS: -1.86
Solubility(mg/ml): 3.350000
Solubility(mol/l): 0.013900
Class: Very soluble

SilicosIT
LogS: -3.03
Solubility(mg/ml): 0.226000
Solubility(mol/l): 0.000938
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: -6.98
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
48906138

CCS(=O)(=O)NCCc1cnn(c1)C
Physiochemical Properties
Formula: C8H15N3O2S
Mol.Weight: 217.29
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.62
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 54.64
TPSA: 72.37

Lipophilicity
ILOGP: 1.08
XLOGP3: -0.04
WLOGP: 0.98

MLOGP:-0.52
Silicos ITLogP: -0.15
Consensus LogP:0.27

Water solubility
ESOL
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.080100
Class: Very soluble

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

SilicosIT
LogS: -2.38
Solubility(mg/ml): 0.900000
Solubility(mol/l): 0.004140
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.65
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.28
82297517

[O-]C(=O)CS(=O)(=O)Nc1ccccc1O
Physiochemical Properties
Formula: C8H8NO5S
Mol.Weight: 230.22
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.12
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 51.37
TPSA: 114.91

Lipophilicity
ILOGP: 0.32
XLOGP3: 0.68
WLOGP: -0.23

MLOGP:-0.53
Silicos ITLogP: -0.80
Consensus LogP:-0.11

Water solubility
ESOL
LogS: -1.73
Solubility(mg/ml): 4.310000
Solubility(mol/l): 0.018700
Class: Very soluble

Ali
LogS: -2.67
Solubility(mg/ml): 0.492000
Solubility(mol/l): 0.002140
Class: Soluble

SilicosIT
LogS: -1.58
Solubility(mg/ml): 5.990000
Solubility(mol/l): 0.026000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.22
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.31
95734245

Fc1ccc(c(c1)OC1CC1)[N-]S(=O)(=O)C
Physiochemical Properties
Formula: C10H11FNO3S
Mol.Weight: 244.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 58.24
TPSA: 51.75

Lipophilicity
ILOGP: 1.77
XLOGP3: 1.87
WLOGP: 3.77

MLOGP:1.84
Silicos ITLogP: 1.32
Consensus LogP:2.11

Water solubility
ESOL
LogS: -2.55
Solubility(mg/ml): 0.695000
Solubility(mol/l): 0.002840
Class: Soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.645000
Solubility(mol/l): 0.002640
Class: Soluble

SilicosIT
LogS: -3.39
Solubility(mg/ml): 0.100000
Solubility(mol/l): 0.000410
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.46
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21
62720713

[O-]C(=O)[C@H]([NH3+])Cc1c[nH]c(n1)SC
Physiochemical Properties
Formula: C7H11N3O2S
Mol.Weight: 201.25
Heavy atoms: 13
Aromatic heavy atoms:5
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 48.68
TPSA: 121.75

Lipophilicity
ILOGP: 0.85
XLOGP3: -2.39
WLOGP: -1.97

MLOGP:-4.59
Silicos ITLogP: 0.52
Consensus LogP:-1.51

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

Ali
LogS: 0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.360000
Class: Highly soluble

SilicosIT
LogS: -1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.062100
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: -9.22
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
95737402

Nc1[nH+]cc(c(c1)OC1CC1)[N-]S(=O)(=O)C
Physiochemical Properties
Formula: C9H13N3O3S
Mol.Weight: 243.28
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.44
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 61.38
TPSA: 91.91

Lipophilicity
ILOGP: 1.34
XLOGP3: 0.00
WLOGP: 1.61

MLOGP:0.15
Silicos ITLogP: -0.32
Consensus LogP:0.56

Water solubility
ESOL
LogS: -1.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.043500
Class: Very soluble

Ali
LogS: -1.48
Solubility(mg/ml): 8.030000
Solubility(mol/l): 0.033000
Class: Very soluble

SilicosIT
LogS: -2.38
Solubility(mg/ml): 1.020000
Solubility(mol/l): 0.004200
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.78
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.63
95713796

CSc1c(O)cccc1[N-]S(=O)(=O)C
Physiochemical Properties
Formula: C8H10NO3S2
Mol.Weight: 232.30
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 58.03
TPSA: 88.05

Lipophilicity
ILOGP: 1.51
XLOGP3: 1.04
WLOGP: 3.16

MLOGP:1.46
Silicos ITLogP: 0.46
Consensus LogP:1.53

Water solubility
ESOL
LogS: -2.05
Solubility(mg/ml): 2.050000
Solubility(mol/l): 0.008820
Class: Soluble

Ali
LogS: -2.48
Solubility(mg/ml): 0.770000
Solubility(mol/l): 0.003320
Class: Soluble

SilicosIT
LogS: -2.69
Solubility(mg/ml): 0.472000
Solubility(mol/l): 0.002030
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.98
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18
96963118

[O-]C(=O)C[C@H]1NCCc2c1[nH]c1c2ccc(c1)F
Physiochemical Properties
Formula: C13H12FN2O2
Mol.Weight: 247.24
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 67.04
TPSA: 67.95

Lipophilicity
ILOGP: 1.46
XLOGP3: -1.16
WLOGP: 0.35

MLOGP:1.51
Silicos ITLogP: 2.68
Consensus LogP:0.97

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

Ali
LogS: 0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.680000
Class: Highly soluble

SilicosIT
LogS: -4.00
Solubility(mg/ml): 0.024800
Solubility(mol/l): 0.000100
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.68
83321938

CN1CCn2c(C1)[nH+]cc2C[C@@H](C(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C10H17N4O2
Mol.Weight: 225.27
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 62.04
TPSA: 90.08

Lipophilicity
ILOGP: 1.13
XLOGP3: -3.70
WLOGP: -3.88

MLOGP:-4.71
Silicos ITLogP: -0.70
Consensus LogP:-2.37

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

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

SilicosIT
LogS: -0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.364000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.30
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.24
62796860

CNc1ccc(c(c1)Cl)[N-]S(=O)(=O)C
Physiochemical Properties
Formula: C8H10ClN2O2S
Mol.Weight: 233.70
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 58.60
TPSA: 54.55

Lipophilicity
ILOGP: 1.58
XLOGP3: 2.03
WLOGP: 3.24

MLOGP:1.78
Silicos ITLogP: 0.70
Consensus LogP:1.87

Water solubility
ESOL
LogS: -2.69
Solubility(mg/ml): 0.481000
Solubility(mol/l): 0.002060
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.368000
Solubility(mol/l): 0.001570
Class: Soluble

SilicosIT
LogS: -3.82
Solubility(mg/ml): 0.035000
Solubility(mol/l): 0.000150
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.28
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.12
97098355

N#Cc1cn(nc1[N-]S(=O)(=O)CC)C(C)C
Physiochemical Properties
Formula: C9H13N4O2S
Mol.Weight: 241.29
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 60.47
TPSA: 84.13

Lipophilicity
ILOGP: 1.81
XLOGP3: 0.87
WLOGP: 2.77

MLOGP:0.39
Silicos ITLogP: -0.27
Consensus LogP:1.11

Water solubility
ESOL
LogS: -1.85
Solubility(mg/ml): 3.400000
Solubility(mol/l): 0.014100
Class: Very soluble

Ali
LogS: -2.22
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.006020
Class: Soluble

SilicosIT
LogS: -2.10
Solubility(mg/ml): 1.940000
Solubility(mol/l): 0.008040
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.15
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
21365308

COC(=O)C1=NS(=O)(=O)c2c([N-]1)cccc2
Physiochemical Properties
Formula: C9H7N2O4S
Mol.Weight: 239.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.11
Rotatable bonds: 2
H-bond acceptors: 6
H-bond donors: 0
MR: 61.80
TPSA: 81.18

Lipophilicity
ILOGP: 1.28
XLOGP3: 0.58
WLOGP: 1.28

MLOGP:0.13
Silicos ITLogP: 0.69
Consensus LogP:0.79

Water solubility
ESOL
LogS: -1.83
Solubility(mg/ml): 3.510000
Solubility(mol/l): 0.014700
Class: Very soluble

Ali
LogS: -1.86
Solubility(mg/ml): 3.320000
Solubility(mol/l): 0.013900
Class: Very soluble

SilicosIT
LogS: -2.76
Solubility(mg/ml): 0.413000
Solubility(mol/l): 0.001730
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.29
75414563

[NH3+]C[C@H]1C=CCC[NH+]1[C@@H](c1ccccc1)C(=O)[O-]
Physiochemical Properties
Formula: C14H19N2O2
Mol.Weight: 247.31
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 74.04
TPSA: 72.21

Lipophilicity
ILOGP: 1.87
XLOGP3: -0.94
WLOGP: -2.77

MLOGP:-6.18
Silicos ITLogP: 0.77
Consensus LogP:-1.45

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

Ali
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.809000
Class: Very soluble

SilicosIT
LogS: -1.90
Solubility(mg/ml): 3.140000
Solubility(mol/l): 0.012700
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.48
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.42
82293878

Oc1ccccc1N1CCCCS1(=O)=O
Physiochemical Properties
Formula: C10H13NO3S
Mol.Weight: 227.28
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 62.07
TPSA: 65.99

Lipophilicity
ILOGP: 1.71
XLOGP3: 1.20
WLOGP: 2.02

MLOGP:0.61
Silicos ITLogP: 0.71
Consensus LogP:1.25

Water solubility
ESOL
LogS: -2.24
Solubility(mg/ml): 1.320000
Solubility(mol/l): 0.005820
Class: Soluble

Ali
LogS: -2.18
Solubility(mg/ml): 1.490000
Solubility(mol/l): 0.006570
Class: Soluble

SilicosIT
LogS: -2.20
Solubility(mg/ml): 1.430000
Solubility(mol/l): 0.006310
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: -6.83
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
44284985

[O-]C(=O)[C@@H]([NH3+])Cc1sc(nc1C)C
Physiochemical Properties
Formula: C8H12N2O2S
Mol.Weight: 200.26
Heavy atoms: 13
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 50.42
TPSA: 108.90

Lipophilicity
ILOGP: 0.75
XLOGP3: -1.54
WLOGP: -1.34

MLOGP:-4.10
Silicos ITLogP: 1.97
Consensus LogP:-0.85

Water solubility
ESOL
LogS: -0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.634000
Class: Very soluble

Ali
LogS: -0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.575000
Class: Very soluble

SilicosIT
LogS: -1.54
Solubility(mg/ml): 5.750000
Solubility(mol/l): 0.028700
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.18
2524315

O=S1(=O)NCCN1Cc1ccccc1
Physiochemical Properties
Formula: C9H12N2O2S
Mol.Weight: 212.27
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 61.40
TPSA: 57.79

Lipophilicity
ILOGP: 1.40
XLOGP3: 0.51
WLOGP: 0.50

MLOGP:0.99
Silicos ITLogP: 0.40
Consensus LogP:0.76

Water solubility
ESOL
LogS: -1.66
Solubility(mg/ml): 4.620000
Solubility(mol/l): 0.021800
Class: Very soluble

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

SilicosIT
LogS: -2.67
Solubility(mg/ml): 0.451000
Solubility(mol/l): 0.002120
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.23
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.02
64951666

CCOc1ccccc1CNS(=O)(=O)N
Physiochemical Properties
Formula: C9H14N2O3S
Mol.Weight: 230.28
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 57.18
TPSA: 89.80

Lipophilicity
ILOGP: 1.39
XLOGP3: 0.49
WLOGP: 1.31

MLOGP:0.82
Silicos ITLogP: -0.12
Consensus LogP:0.78

Water solubility
ESOL
LogS: -1.54
Solubility(mg/ml): 6.600000
Solubility(mol/l): 0.028700
Class: Very soluble

Ali
LogS: -1.95
Solubility(mg/ml): 2.610000
Solubility(mol/l): 0.011300
Class: Very soluble

SilicosIT
LogS: -2.96
Solubility(mg/ml): 0.253000
Solubility(mol/l): 0.001100
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99
82656672

Fc1ccc(cc1N)N1CCNS1(=O)=O
Physiochemical Properties
Formula: C8H10FN3O2S
Mol.Weight: 231.25
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 2
MR: 61.51
TPSA: 83.81

Lipophilicity
ILOGP: 0.95
XLOGP3: -0.01
WLOGP: 0.81

MLOGP:0.81
Silicos ITLogP: -0.22
Consensus LogP:0.47

Water solubility
ESOL
LogS: -1.50
Solubility(mg/ml): 7.360000
Solubility(mol/l): 0.031800
Class: Very soluble

Ali
LogS: -1.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.050000
Class: Very soluble

SilicosIT
LogS: -2.19
Solubility(mg/ml): 1.490000
Solubility(mol/l): 0.006460
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.58
373181

Fc1ccccc1NS(=O)(=O)N(C)C
Physiochemical Properties
Formula: C8H11FN2O2S
Mol.Weight: 218.25
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 52.37
TPSA: 57.79

Lipophilicity
ILOGP: 1.51
XLOGP3: 0.90
WLOGP: 2.35

MLOGP:1.76
Silicos ITLogP: -0.09
Consensus LogP:1.29

Water solubility
ESOL
LogS: -1.88
Solubility(mg/ml): 2.880000
Solubility(mol/l): 0.013200
Class: Very soluble

Ali
LogS: -1.70
Solubility(mg/ml): 4.370000
Solubility(mol/l): 0.020000
Class: Very soluble

SilicosIT
LogS: -2.77
Solubility(mg/ml): 0.369000
Solubility(mol/l): 0.001690
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.29
74037835

C[C@H](c1ccccc1Cl)NS(=O)(=O)N
Physiochemical Properties
Formula: C8H11ClN2O2S
Mol.Weight: 234.70
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 55.70
TPSA: 80.57

Lipophilicity
ILOGP: 1.27
XLOGP3: 1.18
WLOGP: 1.95

MLOGP:1.65
Silicos ITLogP: 0.33
Consensus LogP:1.28

Water solubility
ESOL
LogS: -2.16
Solubility(mg/ml): 1.630000
Solubility(mol/l): 0.006960
Class: Soluble

Ali
LogS: -2.47
Solubility(mg/ml): 0.800000
Solubility(mol/l): 0.003410
Class: Soluble

SilicosIT
LogS: -3.07
Solubility(mg/ml): 0.198000
Solubility(mol/l): 0.000843
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.89
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
72381692

Cc1nccc(n1)[C@@H]1CCCN1S(=O)(=O)C
Physiochemical Properties
Formula: C10H15N3O2S
Mol.Weight: 241.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.60
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 0
MR: 64.85
TPSA: 71.54

Lipophilicity
ILOGP: 1.98
XLOGP3: 0.25
WLOGP: 1.26

MLOGP:-0.35
Silicos ITLogP: 0.57
Consensus LogP:0.74

Water solubility
ESOL
LogS: -1.64
Solubility(mg/ml): 5.540000
Solubility(mol/l): 0.023000
Class: Very soluble

Ali
LogS: -1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.048600
Class: Very soluble

SilicosIT
LogS: -2.57
Solubility(mg/ml): 0.644000
Solubility(mol/l): 0.002670
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.59
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.90
36352858

CCN(c1ccc(cn1)NS(=O)(=O)C)CC
Physiochemical Properties
Formula: C10H17N3O2S
Mol.Weight: 243.33
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 66.33
TPSA: 70.68

Lipophilicity
ILOGP: 1.68
XLOGP3: 1.01
WLOGP: 2.19

MLOGP:0.19
Silicos ITLogP: 0.16
Consensus LogP:1.04

Water solubility
ESOL
LogS: -1.93
Solubility(mg/ml): 2.840000
Solubility(mol/l): 0.011700
Class: Very soluble

Ali
LogS: -2.08
Solubility(mg/ml): 2.010000
Solubility(mol/l): 0.008250
Class: Soluble

SilicosIT
LogS: -3.32
Solubility(mg/ml): 0.118000
Solubility(mol/l): 0.000483
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.07
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

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