ADME PROPERTIES ILbeta ligands
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ZINC ID           RADAR PROPERTIES
63887176

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

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

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

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

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

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

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.19
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09
39962616

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10
37769607

NC(=O)C[C@H](C(=O)Nc1cccc2c1cn[nH]2)[NH3+]
Physiochemical Properties
Formula: C11H14N5O2
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 4
MR: 66.89
TPSA: 128.51

Lipophilicity
ILOGP: 0.02
XLOGP3: -1.30
WLOGP: -1.20

MLOGP:-4.57
Silicos ITLogP: -0.09
Consensus LogP:-1.43

Water solubility
ESOL
LogS: -0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.251000
Class: Very soluble

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

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.621000
Solubility(mol/l): 0.002500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.74
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
27657310

COc1ccc(cc1)[C@H]([C@H]([NH2+]C(C)(C)C)C)O
Physiochemical Properties
Formula: C14H24NO2
Mol.Weight: 238.35
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.57
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 72.00
TPSA: 46.07

Lipophilicity
ILOGP: 2.86
XLOGP3: 2.03
WLOGP: 1.15

MLOGP:-1.62
Silicos ITLogP: 2.45
Consensus LogP:1.37

Water solubility
ESOL
LogS: -2.53
Solubility(mg/ml): 0.707000
Solubility(mol/l): 0.002970
Class: Soluble

Ali
LogS: -2.63
Solubility(mg/ml): 0.565000
Solubility(mol/l): 0.002370
Class: Soluble

SilicosIT
LogS: -3.70
Solubility(mg/ml): 0.047200
Solubility(mol/l): 0.000198
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: -6.31
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
31945943

OCC[NH+](CC(=O)Nc1cccc(c1)C#N)C
Physiochemical Properties
Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 65.21
TPSA: 77.56

Lipophilicity
ILOGP: 1.71
XLOGP3: 0.20
WLOGP: -1.19

MLOGP:-3.61
Silicos ITLogP: 0.68
Consensus LogP:-0.44

Water solubility
ESOL
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.052000
Class: Very soluble

Ali
LogS: -1.39
Solubility(mg/ml): 9.600000
Solubility(mol/l): 0.041000
Class: Very soluble

SilicosIT
LogS: -2.85
Solubility(mg/ml): 0.328000
Solubility(mol/l): 0.001400
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.59
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.88
63219876

OC[C@@H]([NH2+][C@@H]1CCC[C@@H]1O)Cc1ccccc1
Physiochemical Properties
Formula: C14H22NO2
Mol.Weight: 236.33
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.57
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 69.33
TPSA: 57.07

Lipophilicity
ILOGP: 2.71
XLOGP3: 1.43
WLOGP: 0.07

MLOGP:-2.28
Silicos ITLogP: 1.95
Consensus LogP:0.77

Water solubility
ESOL
LogS: -2.14
Solubility(mg/ml): 1.720000
Solubility(mol/l): 0.007290
Class: Soluble

Ali
LogS: -2.23
Solubility(mg/ml): 1.380000
Solubility(mol/l): 0.005840
Class: Soluble

SilicosIT
LogS: -3.09
Solubility(mg/ml): 0.192000
Solubility(mol/l): 0.000811
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: 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: 2.63
37014817

[NH3+]CC(=O)Nc1cc(Cl)ccc1C(=O)OC
Physiochemical Properties
Formula: C10H12ClN2O3
Mol.Weight: 243.67
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 61.01
TPSA: 83.04

Lipophilicity
ILOGP: 1.67
XLOGP3: 1.37
WLOGP: 0.12

MLOGP:-2.54
Silicos ITLogP: 1.14
Consensus LogP:0.35

Water solubility
ESOL
LogS: -2.16
Solubility(mg/ml): 1.680000
Solubility(mol/l): 0.006900
Class: Soluble

Ali
LogS: -2.72
Solubility(mg/ml): 0.468000
Solubility(mol/l): 0.001920
Class: Soluble

SilicosIT
LogS: -3.14
Solubility(mg/ml): 0.175000
Solubility(mol/l): 0.000719
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.86
75413022

Cc1c(NC(=O)C[NH2+]CCO)cccc1Cl
Physiochemical Properties
Formula: C11H16ClN2O2
Mol.Weight: 243.71
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 65.57
TPSA: 65.94

Lipophilicity
ILOGP: 2.21
XLOGP3: 0.74
WLOGP: -0.05

MLOGP:-2.43
Silicos ITLogP: 1.86
Consensus LogP:0.47

Water solubility
ESOL
LogS: -1.70
Solubility(mg/ml): 4.880000
Solubility(mol/l): 0.020000
Class: Very soluble

Ali
LogS: -1.70
Solubility(mg/ml): 4.820000
Solubility(mol/l): 0.019800
Class: Very soluble

SilicosIT
LogS: -4.10
Solubility(mg/ml): 0.019400
Solubility(mol/l): 0.000080
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 1.83
21962326

C[C@H]([NH2+]CC(=O)N)c1cc(OC)ccc1O
Physiochemical Properties
Formula: C11H17N2O3
Mol.Weight: 225.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 61.31
TPSA: 89.16

Lipophilicity
ILOGP: 1.34
XLOGP3: 0.80
WLOGP: -0.81

MLOGP:-3.54
Silicos ITLogP: 0.65
Consensus LogP:-0.31

Water solubility
ESOL
LogS: -1.69
Solubility(mg/ml): 4.620000
Solubility(mol/l): 0.020500
Class: Very soluble

Ali
LogS: -2.25
Solubility(mg/ml): 1.260000
Solubility(mol/l): 0.005580
Class: Soluble

SilicosIT
LogS: -2.44
Solubility(mg/ml): 0.818000
Solubility(mol/l): 0.003630
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.11
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.14
54682607

O[C@@H]([C@H](c1ccccc1)[NH3+])c1ccccn1
Physiochemical Properties
Formula: C13H15N2O
Mol.Weight: 215.27
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 63.62
TPSA: 60.76

Lipophilicity
ILOGP: 1.82
XLOGP3: 0.45
WLOGP: 0.45

MLOGP:-2.81
Silicos ITLogP: 1.85
Consensus LogP:0.35

Water solubility
ESOL
LogS: -1.82
Solubility(mg/ml): 3.290000
Solubility(mol/l): 0.015300
Class: Very soluble

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

SilicosIT
LogS: -3.71
Solubility(mg/ml): 0.041800
Solubility(mol/l): 0.000194
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.29
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.73
37046463

COC(=O)c1ccc(cc1NC(=O)[C@H]([NH3+])C)F
Physiochemical Properties
Formula: C11H14FN2O3
Mol.Weight: 241.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 60.76
TPSA: 83.04

Lipophilicity
ILOGP: 2.15
XLOGP3: 1.09
WLOGP: 0.41

MLOGP:-2.40
Silicos ITLogP: 1.12
Consensus LogP:0.47

Water solubility
ESOL
LogS: -1.95
Solubility(mg/ml): 2.680000
Solubility(mol/l): 0.011100
Class: Very soluble

Ali
LogS: -2.43
Solubility(mg/ml): 0.904000
Solubility(mol/l): 0.003750
Class: Soluble

SilicosIT
LogS: -2.84
Solubility(mg/ml): 0.351000
Solubility(mol/l): 0.001460
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.45
37770345

NC(=O)C[C@H](C(=O)Nc1ccc(=O)n(c1)C)[NH3+]
Physiochemical Properties
Formula: C10H15N4O3
Mol.Weight: 239.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 62.76
TPSA: 121.83

Lipophilicity
ILOGP: 1.05
XLOGP3: -2.74
WLOGP: -2.38

MLOGP:-5.05
Silicos ITLogP: -1.10
Consensus LogP:-2.04

Water solubility
ESOL
LogS: 0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.960000
Class: Highly soluble

Ali
LogS: 0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.420000
Class: Highly soluble

SilicosIT
LogS: -1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.065200
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.70
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.74
37046551

COC(=O)c1cc(F)ccc1NC(=O)[C@H]([NH3+])C
Physiochemical Properties
Formula: C11H14FN2O3
Mol.Weight: 241.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 60.76
TPSA: 83.04

Lipophilicity
ILOGP: 2.16
XLOGP3: 1.09
WLOGP: 0.41

MLOGP:-2.40
Silicos ITLogP: 1.12
Consensus LogP:0.48

Water solubility
ESOL
LogS: -1.95
Solubility(mg/ml): 2.680000
Solubility(mol/l): 0.011100
Class: Very soluble

Ali
LogS: -2.43
Solubility(mg/ml): 0.904000
Solubility(mol/l): 0.003750
Class: Soluble

SilicosIT
LogS: -2.84
Solubility(mg/ml): 0.351000
Solubility(mol/l): 0.001460
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42
82303795

N#CC[C@H]([C@H](c1ccccc1)[NH3+])c1ccccc1
Physiochemical Properties
Formula: C16H17N2
Mol.Weight: 237.32
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.19
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 74.03
TPSA: 51.43

Lipophilicity
ILOGP: 2.05
XLOGP3: 2.25
WLOGP: 2.34

MLOGP:-0.85
Silicos ITLogP: 3.26
Consensus LogP:1.81

Water solubility
ESOL
LogS: -2.96
Solubility(mg/ml): 0.261000
Solubility(mol/l): 0.001100
Class: Soluble

Ali
LogS: -2.97
Solubility(mg/ml): 0.257000
Solubility(mol/l): 0.001080
Class: Soluble

SilicosIT
LogS: -5.15
Solubility(mg/ml): 0.001680
Solubility(mol/l): 0.000007
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.15
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: 2.31
37535436

CC[NH2+][C@@H](c1cccc(c1)F)Cc1ccccn1
Physiochemical Properties
Formula: C15H18FN2
Mol.Weight: 245.32
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 72.13
TPSA: 29.50

Lipophilicity
ILOGP: 2.61
XLOGP3: 2.71
WLOGP: 2.18

MLOGP:-1.01
Silicos ITLogP: 3.85
Consensus LogP:2.07

Water solubility
ESOL
LogS: -3.23
Solubility(mg/ml): 0.144000
Solubility(mol/l): 0.000587
Class: Soluble

Ali
LogS: -2.98
Solubility(mg/ml): 0.255000
Solubility(mol/l): 0.001040
Class: Soluble

SilicosIT
LogS: -6.12
Solubility(mg/ml): 0.000184
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.87
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: 2.69
11958199

CCOC(=O)c1ccccc1NC(=O)[C@@H]([NH3+])C
Physiochemical Properties
Formula: C12H17N2O3
Mol.Weight: 237.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 65.61
TPSA: 83.04

Lipophilicity
ILOGP: 1.99
XLOGP3: 1.51
WLOGP: 0.24

MLOGP:-2.53
Silicos ITLogP: 1.06
Consensus LogP:0.45

Water solubility
ESOL
LogS: -2.13
Solubility(mg/ml): 1.770000
Solubility(mol/l): 0.007450
Class: Soluble

Ali
LogS: -2.86
Solubility(mg/ml): 0.326000
Solubility(mol/l): 0.001370
Class: Soluble

SilicosIT
LogS: -2.96
Solubility(mg/ml): 0.258000
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: -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: 2.44
35499758

C[NH2+][C@H](c1csc2c1cccc2)[C@@H]1CCCO1
Physiochemical Properties
Formula: C14H18NOS
Mol.Weight: 248.36
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.43
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 73.86
TPSA: 54.08

Lipophilicity
ILOGP: 2.85
XLOGP3: 2.75
WLOGP: 1.99

MLOGP:-1.31
Silicos ITLogP: 4.20
Consensus LogP:2.10

Water solubility
ESOL
LogS: -3.31
Solubility(mg/ml): 0.123000
Solubility(mol/l): 0.000494
Class: Soluble

Ali
LogS: -3.54
Solubility(mg/ml): 0.071500
Solubility(mol/l): 0.000288
Class: Soluble

SilicosIT
LogS: -4.45
Solubility(mg/ml): 0.008730
Solubility(mol/l): 0.000035
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: -5.86
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.33
37008886

O=C([C@H]([NH3+])C)Nc1ccccc1n1nncc1
Physiochemical Properties
Formula: C11H14N5O
Mol.Weight: 232.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 64.44
TPSA: 87.45

Lipophilicity
ILOGP: 2.06
XLOGP3: 0.02
WLOGP: -0.35

MLOGP:-3.33
Silicos ITLogP: -0.17
Consensus LogP:-0.36

Water solubility
ESOL
LogS: -1.51
Solubility(mg/ml): 7.220000
Solubility(mol/l): 0.031100
Class: Very soluble

Ali
LogS: -1.41
Solubility(mg/ml): 9.070000
Solubility(mol/l): 0.039000
Class: Very soluble

SilicosIT
LogS: -2.64
Solubility(mg/ml): 0.533000
Solubility(mol/l): 0.002300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.70
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.67
82347724

Cc1onc(c1)C(=O)[C@H](Cc1ccccc1)N
Physiochemical Properties
Formula: C13H14N2O2
Mol.Weight: 230.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 63.66
TPSA: 69.12

Lipophilicity
ILOGP: 1.78
XLOGP3: 1.87
WLOGP: 1.74

MLOGP:0.80
Silicos ITLogP: 2.41
Consensus LogP:1.72

Water solubility
ESOL
LogS: -2.66
Solubility(mg/ml): 0.503000
Solubility(mol/l): 0.002180
Class: Soluble

Ali
LogS: -2.94
Solubility(mg/ml): 0.262000
Solubility(mol/l): 0.001140
Class: Soluble

SilicosIT
LogS: -4.19
Solubility(mg/ml): 0.014800
Solubility(mol/l): 0.000064
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.38
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09
1706315

OCC[NH2+]Cc1ccc(cc1)Br
Physiochemical Properties
Formula: C9H13BrNO
Mol.Weight: 231.11
Heavy atoms: 12
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 53.94
TPSA: 36.84

Lipophilicity
ILOGP: 2.34
XLOGP3: 1.48
WLOGP: 0.35

MLOGP:-1.71
Silicos ITLogP: 2.23
Consensus LogP:0.94

Water solubility
ESOL
LogS: -2.31
Solubility(mg/ml): 1.130000
Solubility(mol/l): 0.004880
Class: Soluble

Ali
LogS: -1.86
Solubility(mg/ml): 3.190000
Solubility(mol/l): 0.013800
Class: Very soluble

SilicosIT
LogS: -3.95
Solubility(mg/ml): 0.026100
Solubility(mol/l): 0.000113
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: -6.66
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: 1.24
22029086

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

Lipophilicity
ILOGP: 2.51
XLOGP3: 1.98
WLOGP: 0.40

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

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.38
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58
82327696

Cc1ccc(cc1)C(=O)[C@H](Cc1ccccn1)N
Physiochemical Properties
Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 71.40
TPSA: 55.98

Lipophilicity
ILOGP: 1.97
XLOGP3: 2.02
WLOGP: 2.14

MLOGP:1.32
Silicos ITLogP: 3.04
Consensus LogP:2.10

Water solubility
ESOL
LogS: -2.83
Solubility(mg/ml): 0.354000
Solubility(mol/l): 0.001470
Class: Soluble

Ali
LogS: -2.82
Solubility(mg/ml): 0.361000
Solubility(mol/l): 0.001500
Class: Soluble

SilicosIT
LogS: -4.98
Solubility(mg/ml): 0.002520
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.33
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42
82328508

Cc1cccc(c1)C(=O)[C@H](Cc1ccccc1)N
Physiochemical Properties
Formula: C16H17NO
Mol.Weight: 239.31
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.19
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 73.60
TPSA: 43.09

Lipophilicity
ILOGP: 2.55
XLOGP3: 3.05
WLOGP: 2.75

MLOGP:2.84
Silicos ITLogP: 3.59
Consensus LogP:2.96

Water solubility
ESOL
LogS: -3.47
Solubility(mg/ml): 0.080200
Solubility(mol/l): 0.000335
Class: Soluble

Ali
LogS: -3.62
Solubility(mg/ml): 0.057300
Solubility(mol/l): 0.000239
Class: Soluble

SilicosIT
LogS: -5.35
Solubility(mg/ml): 0.001070
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.59
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: 2.03
37046534

[NH3+]CC(=O)Nc1ccc(cc1C(=O)OC)F
Physiochemical Properties
Formula: C10H12FN2O3
Mol.Weight: 227.21
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 55.96
TPSA: 83.04

Lipophilicity
ILOGP: 1.89
XLOGP3: 0.84
WLOGP: 0.02

MLOGP:-2.69
Silicos ITLogP: 0.92
Consensus LogP:0.20

Water solubility
ESOL
LogS: -1.73
Solubility(mg/ml): 4.280000
Solubility(mol/l): 0.018800
Class: Very soluble

Ali
LogS: -2.17
Solubility(mg/ml): 1.550000
Solubility(mol/l): 0.006810
Class: Soluble

SilicosIT
LogS: -2.81
Solubility(mg/ml): 0.354000
Solubility(mol/l): 0.001560
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.09
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.87
34665252

CCC[NH2+][C@@H](c1cc(F)ccc1n1cncn1)C
Physiochemical Properties
Formula: C13H18FN4
Mol.Weight: 249.31
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 69.57
TPSA: 47.32

Lipophilicity
ILOGP: 2.83
XLOGP3: 2.43
WLOGP: 1.54

MLOGP:-1.32
Silicos ITLogP: 2.27
Consensus LogP:1.55

Water solubility
ESOL
LogS: -3.04
Solubility(mg/ml): 0.228000
Solubility(mol/l): 0.000914
Class: Soluble

Ali
LogS: -3.07
Solubility(mg/ml): 0.214000
Solubility(mol/l): 0.000858
Class: Soluble

SilicosIT
LogS: -4.52
Solubility(mg/ml): 0.007460
Solubility(mol/l): 0.000030
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.10
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: 2.76
115866

O=C(Nc1ccccc1C(=O)N)C[NH+]1CCCC1
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 73.74
TPSA: 76.63

Lipophilicity
ILOGP: 1.91
XLOGP3: 0.88
WLOGP: -1.17

MLOGP:-3.06
Silicos ITLogP: 0.89
Consensus LogP:-0.11

Water solubility
ESOL
LogS: -1.85
Solubility(mg/ml): 3.500000
Solubility(mol/l): 0.014100
Class: Very soluble

Ali
LogS: -2.07
Solubility(mg/ml): 2.100000
Solubility(mol/l): 0.008440
Class: Soluble

SilicosIT
LogS: -2.84
Solubility(mg/ml): 0.356000
Solubility(mol/l): 0.001430
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.19
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: 1.90
37628541

NC(=O)C[C@H](C(=O)N[C@@H](c1nncn1C)C)[NH3+]
Physiochemical Properties
Formula: C9H17N6O2
Mol.Weight: 241.27
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 60.16
TPSA: 130.54

Lipophilicity
ILOGP: 0.65
XLOGP3: -3.05
WLOGP: -2.85

MLOGP:-5.47
Silicos ITLogP: -1.66
Consensus LogP:-2.48

Water solubility
ESOL
LogS: 0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.810000
Class: Highly soluble

Ali
LogS: 0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.450000
Class: Highly soluble

SilicosIT
LogS: -0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.281000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.94
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.18
22927770

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

Lipophilicity
ILOGP: 2.56
XLOGP3: 1.98
WLOGP: 0.40

MLOGP:-1.94
Silicos ITLogP: 2.96
Consensus LogP:1.19

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.38
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58
11957276

CCOC(=O)c1ccccc1NC(=O)C[NH3+]
Physiochemical Properties
Formula: C11H15N2O3
Mol.Weight: 223.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 60.81
TPSA: 83.04

Lipophilicity
ILOGP: 1.92
XLOGP3: 1.11
WLOGP: -0.15

MLOGP:-2.81
Silicos ITLogP: 0.84
Consensus LogP:0.18

Water solubility
ESOL
LogS: -1.80
Solubility(mg/ml): 3.500000
Solubility(mol/l): 0.015700
Class: Very soluble

Ali
LogS: -2.45
Solubility(mg/ml): 0.798000
Solubility(mol/l): 0.003570
Class: Soluble

SilicosIT
LogS: -2.93
Solubility(mg/ml): 0.261000
Solubility(mol/l): 0.001170
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 1.90
37045503

O=C([C@H]([NH3+])C)Nc1cccc(c1)n1nnnc1C
Physiochemical Properties
Formula: C11H15N6O
Mol.Weight: 247.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 67.20
TPSA: 100.34

Lipophilicity
ILOGP: 1.60
XLOGP3: 0.29
WLOGP: -0.65

MLOGP:-2.91
Silicos ITLogP: -0.21
Consensus LogP:-0.38

Water solubility
ESOL
LogS: -1.74
Solubility(mg/ml): 4.460000
Solubility(mol/l): 0.018000
Class: Very soluble

Ali
LogS: -1.96
Solubility(mg/ml): 2.720000
Solubility(mol/l): 0.011000
Class: Very soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.550000
Solubility(mol/l): 0.002220
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.60
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.92
75413010

Cc1c(NC(=O)C[NH2+]CCO)cccc1C
Physiochemical Properties
Formula: C12H19N2O2
Mol.Weight: 223.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 65.52
TPSA: 65.94

Lipophilicity
ILOGP: 2.15
XLOGP3: 0.27
WLOGP: -0.39

MLOGP:-2.70
Silicos ITLogP: 1.71
Consensus LogP:0.21

Water solubility
ESOL
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.053000
Class: Very soluble

Ali
LogS: -1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.060800
Class: Very soluble

SilicosIT
LogS: -3.87
Solubility(mg/ml): 0.030100
Solubility(mol/l): 0.000135
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: -7.47
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.83
37322914

CC[NH+](Cc1cc(Cl)cc(c1[O-])C(=O)C)C
Physiochemical Properties
Formula: C12H16ClNO2
Mol.Weight: 241.71
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 65.32
TPSA: 44.57

Lipophilicity
ILOGP: 2.82
XLOGP3: 2.63
WLOGP: 1.57

MLOGP:-1.71
Silicos ITLogP: 2.69
Consensus LogP:1.60

Water solubility
ESOL
LogS: -3.01
Solubility(mg/ml): 0.237000
Solubility(mol/l): 0.000979
Class: Soluble

Ali
LogS: -3.22
Solubility(mg/ml): 0.147000
Solubility(mol/l): 0.000608
Class: Soluble

SilicosIT
LogS: -3.70
Solubility(mg/ml): 0.048100
Solubility(mol/l): 0.000199
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.91
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: 1.84
82344444

N[C@H](C(=O)c1cscn1)Cc1ccccc1
Physiochemical Properties
Formula: C12H12N2OS
Mol.Weight: 232.30
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 64.31
TPSA: 84.22

Lipophilicity
ILOGP: 2.20
XLOGP3: 2.05
WLOGP: 1.90

MLOGP:0.57
Silicos ITLogP: 3.17
Consensus LogP:1.98

Water solubility
ESOL
LogS: -2.82
Solubility(mg/ml): 0.354000
Solubility(mol/l): 0.001530
Class: Soluble

Ali
LogS: -3.45
Solubility(mg/ml): 0.083000
Solubility(mol/l): 0.000357
Class: Soluble

SilicosIT
LogS: -3.86
Solubility(mg/ml): 0.032000
Solubility(mol/l): 0.000138
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.26
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: 2.76
37008514

Cc1nnc(o1)c1ccccc1NC(=O)[C@@H]([NH3+])C
Physiochemical Properties
Formula: C12H15N4O2
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 67.78
TPSA: 95.66

Lipophilicity
ILOGP: 1.94
XLOGP3: 0.48
WLOGP: 0.42

MLOGP:-3.05
Silicos ITLogP: 1.23
Consensus LogP:0.21

Water solubility
ESOL
LogS: -1.86
Solubility(mg/ml): 3.380000
Solubility(mol/l): 0.013700
Class: Very soluble

Ali
LogS: -2.06
Solubility(mg/ml): 2.160000
Solubility(mol/l): 0.008750
Class: Soluble

SilicosIT
LogS: -3.85
Solubility(mg/ml): 0.034600
Solubility(mol/l): 0.000140
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.47
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.07
16030045

OCC[NH+]([C@H]([C@H](c1ccccc1)O)C)C
Physiochemical Properties
Formula: C12H20NO2
Mol.Weight: 210.29
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 61.92
TPSA: 44.90

Lipophilicity
ILOGP: 2.17
XLOGP3: 1.02
WLOGP: -0.71

MLOGP:-2.43
Silicos ITLogP: 1.27
Consensus LogP:0.27

Water solubility
ESOL
LogS: -1.75
Solubility(mg/ml): 3.720000
Solubility(mol/l): 0.017700
Class: Very soluble

Ali
LogS: -1.55
Solubility(mg/ml): 5.890000
Solubility(mol/l): 0.028000
Class: Very soluble

SilicosIT
LogS: -2.27
Solubility(mg/ml): 1.130000
Solubility(mol/l): 0.005360
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.86
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17
95077418

O=C(c1nccs1)CN[C@@H]1CCCC[C@H]1[NH3+]
Physiochemical Properties
Formula: C11H18N3OS
Mol.Weight: 240.35
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 65.80
TPSA: 97.87

Lipophilicity
ILOGP: 2.33
XLOGP3: 0.97
WLOGP: 0.47

MLOGP:-4.00
Silicos ITLogP: 2.02
Consensus LogP:0.36

Water solubility
ESOL
LogS: -1.91
Solubility(mg/ml): 2.970000
Solubility(mol/l): 0.012300
Class: Very soluble

Ali
LogS: -2.61
Solubility(mg/ml): 0.586000
Solubility(mol/l): 0.002440
Class: Soluble

SilicosIT
LogS: -2.55
Solubility(mg/ml): 0.673000
Solubility(mol/l): 0.002800
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: -7.08
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.27
37003019

C[C@H](C(=O)Nc1ccccc1C(=O)N(C)C)[NH3+]
Physiochemical Properties
Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 67.42
TPSA: 77.05

Lipophilicity
ILOGP: 1.88
XLOGP3: 0.41
WLOGP: -0.23

MLOGP:-2.94
Silicos ITLogP: 0.29
Consensus LogP:-0.12

Water solubility
ESOL
LogS: -1.49
Solubility(mg/ml): 7.570000
Solubility(mol/l): 0.032000
Class: Very soluble

Ali
LogS: -1.59
Solubility(mg/ml): 6.010000
Solubility(mol/l): 0.025400
Class: Very soluble

SilicosIT
LogS: -2.54
Solubility(mg/ml): 0.680000
Solubility(mol/l): 0.002880
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.45
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
55029621

O[C@]1(C[NH2+]C(C)(C)C)CCc2c1cccc2
Physiochemical Properties
Formula: C14H22NO
Mol.Weight: 220.33
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.57
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 68.24
TPSA: 36.84

Lipophilicity
ILOGP: 2.96
XLOGP3: 1.84
WLOGP: 1.07

MLOGP:-1.40
Silicos ITLogP: 2.90
Consensus LogP:1.47

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.791000
Solubility(mol/l): 0.003590
Class: Soluble

Ali
LogS: -2.23
Solubility(mg/ml): 1.280000
Solubility(mol/l): 0.005830
Class: Soluble

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.010700
Solubility(mol/l): 0.000048
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.34
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
34665255

C[NH2+][C@H](c1cc(F)ccc1n1cncn1)C
Physiochemical Properties
Formula: C11H14FN4
Mol.Weight: 221.25
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 59.96
TPSA: 47.32

Lipophilicity
ILOGP: 2.10
XLOGP3: 1.53
WLOGP: 0.76

MLOGP:-1.87
Silicos ITLogP: 1.55
Consensus LogP:0.82

Water solubility
ESOL
LogS: -2.49
Solubility(mg/ml): 0.722000
Solubility(mol/l): 0.003260
Class: Soluble

Ali
LogS: -2.13
Solubility(mg/ml): 1.630000
Solubility(mol/l): 0.007370
Class: Soluble

SilicosIT
LogS: -3.72
Solubility(mg/ml): 0.042500
Solubility(mol/l): 0.000192
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: -6.56
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: 2.59
34979573

C[C@H]([NH3+])C(=O)Nc1cc(Cl)ccc1C#N
Physiochemical Properties
Formula: C10H11ClN3O
Mol.Weight: 224.67
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 59.25
TPSA: 80.53

Lipophilicity
ILOGP: 1.62
XLOGP3: 1.49
WLOGP: 0.59

MLOGP:-2.79
Silicos ITLogP: 1.37
Consensus LogP:0.46

Water solubility
ESOL
LogS: -2.27
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.005370
Class: Soluble

Ali
LogS: -2.79
Solubility(mg/ml): 0.366000
Solubility(mol/l): 0.001630
Class: Soluble

SilicosIT
LogS: -3.18
Solubility(mg/ml): 0.147000
Solubility(mol/l): 0.000655
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.61
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.31
77401668

COc1ccc(cc1)C[C@H](c1noc(c1)C)C[NH3+]
Physiochemical Properties
Formula: C14H19N2O2
Mol.Weight: 247.31
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 70.99
TPSA: 62.90

Lipophilicity
ILOGP: 2.70
XLOGP3: 1.84
WLOGP: 1.56

MLOGP:-2.27
Silicos ITLogP: 2.91
Consensus LogP:1.35

Water solubility
ESOL
LogS: -2.65
Solubility(mg/ml): 0.548000
Solubility(mol/l): 0.002210
Class: Soluble

Ali
LogS: -2.78
Solubility(mg/ml): 0.409000
Solubility(mol/l): 0.001650
Class: Soluble

SilicosIT
LogS: -4.78
Solubility(mg/ml): 0.004140
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.50
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.24
96985669

Fc1cccc(c1)C(=O)[C@H](Cc1ccccn1)N
Physiochemical Properties
Formula: C14H13FN2O
Mol.Weight: 244.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 66.39
TPSA: 55.98

Lipophilicity
ILOGP: 1.73
XLOGP3: 1.75
WLOGP: 2.39

MLOGP:1.46
Silicos ITLogP: 2.95
Consensus LogP:2.06

Water solubility
ESOL
LogS: -2.69
Solubility(mg/ml): 0.503000
Solubility(mol/l): 0.002060
Class: Soluble

Ali
LogS: -2.54
Solubility(mg/ml): 0.700000
Solubility(mol/l): 0.002870
Class: Soluble

SilicosIT
LogS: -4.87
Solubility(mg/ml): 0.003300
Solubility(mol/l): 0.000014
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.55
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: 2.47
36896134

[NH3+][C@H](c1nnc2n1CCC2)Cc1ccccc1
Physiochemical Properties
Formula: C13H17N4
Mol.Weight: 229.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 67.17
TPSA: 58.35

Lipophilicity
ILOGP: 1.99
XLOGP3: 0.67
WLOGP: 0.43

MLOGP:-1.99
Silicos ITLogP: 1.74
Consensus LogP:0.57

Water solubility
ESOL
LogS: -1.96
Solubility(mg/ml): 2.490000
Solubility(mol/l): 0.010800
Class: Very soluble

Ali
LogS: -1.47
Solubility(mg/ml): 7.740000
Solubility(mol/l): 0.033700
Class: Very soluble

SilicosIT
LogS: -3.49
Solubility(mg/ml): 0.074900
Solubility(mol/l): 0.000327
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.22
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: 3.19
36136129

O=C(N1CCC[C@@H]1c1cccnc1)[C@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.57
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 78.12
TPSA: 49.81

Lipophilicity
ILOGP: 2.23
XLOGP3: 0.79
WLOGP: -0.62

MLOGP:-2.82
Silicos ITLogP: 1.72
Consensus LogP:0.26

Water solubility
ESOL
LogS: -1.91
Solubility(mg/ml): 3.010000
Solubility(mol/l): 0.012200
Class: Very soluble

Ali
LogS: -1.42
Solubility(mg/ml): 9.430000
Solubility(mol/l): 0.038300
Class: Very soluble

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.185000
Solubility(mol/l): 0.000750
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.24
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.78
83376965

OCCCNC(=O)[C@H](c1cccc2c1[nH]cc2)N
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 4
MR: 69.36
TPSA: 91.14

Lipophilicity
ILOGP: 0.99
XLOGP3: 0.13
WLOGP: 0.34

MLOGP:-0.13
Silicos ITLogP: 1.49
Consensus LogP:0.56

Water solubility
ESOL
LogS: -1.43
Solubility(mg/ml): 9.210000
Solubility(mol/l): 0.037200
Class: Very soluble

Ali
LogS: -1.60
Solubility(mg/ml): 6.210000
Solubility(mol/l): 0.025100
Class: Very soluble

SilicosIT
LogS: -3.62
Solubility(mg/ml): 0.059500
Solubility(mol/l): 0.000240
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.37
33464827

[NH3+]C[C@@H](c1ccccn1)c1cccc(c1)Cl
Physiochemical Properties
Formula: C13H14ClN2
Mol.Weight: 233.72
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 67.47
TPSA: 40.53

Lipophilicity
ILOGP: 2.48
XLOGP3: 2.29
WLOGP: 2.11

MLOGP:-1.40
Silicos ITLogP: 3.28
Consensus LogP:1.75

Water solubility
ESOL
LogS: -3.09
Solubility(mg/ml): 0.191000
Solubility(mol/l): 0.000815
Class: Soluble

Ali
LogS: -2.78
Solubility(mg/ml): 0.389000
Solubility(mol/l): 0.001660
Class: Soluble

SilicosIT
LogS: -5.26
Solubility(mg/ml): 0.001290
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.10
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: 2.54
37386085

CC([NH2+]CC(=O)Nc1cc(F)ccc1F)C
Physiochemical Properties
Formula: C11H15F2N2O
Mol.Weight: 229.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 59.15
TPSA: 45.71

Lipophilicity
ILOGP: 2.54
XLOGP3: 1.78
WLOGP: 1.52

MLOGP:-1.31
Silicos ITLogP: 2.37
Consensus LogP:1.38

Water solubility
ESOL
LogS: -2.33
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004670
Class: Soluble

Ali
LogS: -2.36
Solubility(mg/ml): 1.000000
Solubility(mol/l): 0.004380
Class: Soluble

SilicosIT
LogS: -4.24
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: -6.43
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.90
37768702

CCOc1ccc(cc1NC(=O)[C@@H]([NH3+])C)Cl
Physiochemical Properties
Formula: C11H16ClN2O2
Mol.Weight: 243.71
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 65.84
TPSA: 65.97

Lipophilicity
ILOGP: 2.18
XLOGP3: 1.67
WLOGP: 1.12

MLOGP:-2.16
Silicos ITLogP: 1.77
Consensus LogP:0.92

Water solubility
ESOL
LogS: -2.35
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004460
Class: Soluble

Ali
LogS: -2.67
Solubility(mg/ml): 0.522000
Solubility(mol/l): 0.002140
Class: Soluble

SilicosIT
LogS: -3.63
Solubility(mg/ml): 0.057100
Solubility(mol/l): 0.000234
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: -6.60
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
19480245

[NH3+]CC(=O)Nc1ccccc1C(=O)NC
Physiochemical Properties
Formula: C10H14N3O2
Mol.Weight: 208.24
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 57.72
TPSA: 85.84

Lipophilicity
ILOGP: 1.11
XLOGP3: 0.72
WLOGP: -0.96

MLOGP:-3.51
Silicos ITLogP: 0.15
Consensus LogP:-0.50

Water solubility
ESOL
LogS: -1.55
Solubility(mg/ml): 5.860000
Solubility(mol/l): 0.028100
Class: Very soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.650000
Solubility(mol/l): 0.007930
Class: Soluble

SilicosIT
LogS: -2.84
Solubility(mg/ml): 0.302000
Solubility(mol/l): 0.001450
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.71
68590664

[NH3+]CC1(CCOCC1)N[C@@H](c1ccccc1)C
Physiochemical Properties
Formula: C14H23N2O
Mol.Weight: 235.35
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.57
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.83
TPSA: 48.90

Lipophilicity
ILOGP: 2.45
XLOGP3: 0.98
WLOGP: 0.80

MLOGP:-2.28
Silicos ITLogP: 2.35
Consensus LogP:0.86

Water solubility
ESOL
LogS: -1.91
Solubility(mg/ml): 2.870000
Solubility(mol/l): 0.012200
Class: Very soluble

Ali
LogS: -1.60
Solubility(mg/ml): 5.980000
Solubility(mol/l): 0.025400
Class: Very soluble

SilicosIT
LogS: -4.05
Solubility(mg/ml): 0.020700
Solubility(mol/l): 0.000088
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.04
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
36871130

CC[C@@H](C(=O)Nc1ccc(cc1Cl)Cl)[NH3+]
Physiochemical Properties
Formula: C10H13Cl2N2O
Mol.Weight: 248.13
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 64.35
TPSA: 56.74

Lipophilicity
ILOGP: 2.52
XLOGP3: 2.20
WLOGP: 1.76

MLOGP:-1.31
Silicos ITLogP: 2.37
Consensus LogP:1.51

Water solubility
ESOL
LogS: -2.80
Solubility(mg/ml): 0.397000
Solubility(mol/l): 0.001600
Class: Soluble

Ali
LogS: -3.03
Solubility(mg/ml): 0.234000
Solubility(mol/l): 0.000943
Class: Soluble

SilicosIT
LogS: -4.12
Solubility(mg/ml): 0.019000
Solubility(mol/l): 0.000076
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.25
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: 2.20
37609830

O=C(N([C@H]1CCc2c1cccc2)C)C[NH2+]C(C)C
Physiochemical Properties
Formula: C15H23N2O
Mol.Weight: 247.36
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 75.06
TPSA: 36.92

Lipophilicity
ILOGP: 2.84
XLOGP3: 2.04
WLOGP: 0.78

MLOGP:-1.71
Silicos ITLogP: 2.26
Consensus LogP:1.24

Water solubility
ESOL
LogS: -2.58
Solubility(mg/ml): 0.657000
Solubility(mol/l): 0.002660
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.891000
Solubility(mol/l): 0.003600
Class: Soluble

SilicosIT
LogS: -3.95
Solubility(mg/ml): 0.027500
Solubility(mol/l): 0.000111
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: -6.36
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: 2.42
37025465

O=C([C@H]([NH3+])C)Nc1cc(ccc1C)n1cnnn1
Physiochemical Properties
Formula: C11H15N6O
Mol.Weight: 247.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 67.20
TPSA: 100.34

Lipophilicity
ILOGP: 1.97
XLOGP3: 0.26
WLOGP: -0.65

MLOGP:-2.91
Silicos ITLogP: -0.21
Consensus LogP:-0.31

Water solubility
ESOL
LogS: -1.73
Solubility(mg/ml): 4.660000
Solubility(mol/l): 0.018800
Class: Very soluble

Ali
LogS: -1.93
Solubility(mg/ml): 2.920000
Solubility(mol/l): 0.011800
Class: Very soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.550000
Solubility(mol/l): 0.002220
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.62
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.79
32014572

COc1ccc(cc1)[C@](C[NH2+]C(C)C)(O)C
Physiochemical Properties
Formula: C13H22NO2
Mol.Weight: 224.32
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 67.04
TPSA: 46.07

Lipophilicity
ILOGP: 2.85
XLOGP3: 1.60
WLOGP: 0.77

MLOGP:-1.89
Silicos ITLogP: 2.23
Consensus LogP:1.11

Water solubility
ESOL
LogS: -2.19
Solubility(mg/ml): 1.460000
Solubility(mol/l): 0.006510
Class: Soluble

Ali
LogS: -2.18
Solubility(mg/ml): 1.490000
Solubility(mol/l): 0.006620
Class: Soluble

SilicosIT
LogS: -3.67
Solubility(mg/ml): 0.047600
Solubility(mol/l): 0.000212
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: -6.53
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: 2.05
19515541

C[NH2+]CC(=O)Nc1ccccc1C(=O)N
Physiochemical Properties
Formula: C10H14N3O2
Mol.Weight: 208.24
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 57.72
TPSA: 88.80

Lipophilicity
ILOGP: 1.51
XLOGP3: -0.08
WLOGP: -1.27

MLOGP:-3.51
Silicos ITLogP: 0.15
Consensus LogP:-0.64

Water solubility
ESOL
LogS: -1.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.089800
Class: Very soluble

Ali
LogS: -1.33
Solubility(mg/ml): 9.670000
Solubility(mol/l): 0.046500
Class: Very soluble

SilicosIT
LogS: -2.84
Solubility(mg/ml): 0.302000
Solubility(mol/l): 0.001450
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.71
74324956

O[C@@H]1CC[NH+](C1)[C@H](C(=O)Nc1ccccc1C)C
Physiochemical Properties
Formula: C14H21N2O2
Mol.Weight: 249.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 76.58
TPSA: 53.77

Lipophilicity
ILOGP: 2.53
XLOGP3: 1.45
WLOGP: -0.60

MLOGP:-2.55
Silicos ITLogP: 1.50
Consensus LogP:0.46

Water solubility
ESOL
LogS: -2.28
Solubility(mg/ml): 1.300000
Solubility(mol/l): 0.005220
Class: Soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.630000
Solubility(mol/l): 0.006530
Class: Soluble

SilicosIT
LogS: -2.87
Solubility(mg/ml): 0.339000
Solubility(mol/l): 0.001360
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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.68
75413044

Cc1ccc(cc1NC(=O)C[NH2+]CCO)C
Physiochemical Properties
Formula: C12H19N2O2
Mol.Weight: 223.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 65.52
TPSA: 65.94

Lipophilicity
ILOGP: 2.17
XLOGP3: 0.39
WLOGP: -0.39

MLOGP:-2.70
Silicos ITLogP: 1.71
Consensus LogP:0.24

Water solubility
ESOL
LogS: -1.35
Solubility(mg/ml): 9.940000
Solubility(mol/l): 0.044500
Class: Very soluble

Ali
LogS: -1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.045600
Class: Very soluble

SilicosIT
LogS: -3.87
Solubility(mg/ml): 0.030100
Solubility(mol/l): 0.000135
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: -7.39
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.82
37046453

[NH3+]CC(=O)Nc1cc(F)ccc1C(=O)OC
Physiochemical Properties
Formula: C10H12FN2O3
Mol.Weight: 227.21
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 55.96
TPSA: 83.04

Lipophilicity
ILOGP: 1.50
XLOGP3: 0.84
WLOGP: 0.02

MLOGP:-2.69
Silicos ITLogP: 0.92
Consensus LogP:0.12

Water solubility
ESOL
LogS: -1.73
Solubility(mg/ml): 4.280000
Solubility(mol/l): 0.018800
Class: Very soluble

Ali
LogS: -2.17
Solubility(mg/ml): 1.550000
Solubility(mol/l): 0.006810
Class: Soluble

SilicosIT
LogS: -2.81
Solubility(mg/ml): 0.354000
Solubility(mol/l): 0.001560
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.09
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: 1.91
50512328

COC(=O)[C@H](c1ccccc1)NC(=O)[C@@H]([NH3+])C
Physiochemical Properties
Formula: C12H17N2O3
Mol.Weight: 237.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 63.69
TPSA: 83.04

Lipophilicity
ILOGP: 2.00
XLOGP3: 0.65
WLOGP: -0.68

MLOGP:-3.07
Silicos ITLogP: 0.76
Consensus LogP:-0.07

Water solubility
ESOL
LogS: -1.59
Solubility(mg/ml): 6.160000
Solubility(mol/l): 0.026000
Class: Very soluble

Ali
LogS: -1.97
Solubility(mg/ml): 2.550000
Solubility(mol/l): 0.010700
Class: Very soluble

SilicosIT
LogS: -2.61
Solubility(mg/ml): 0.586000
Solubility(mol/l): 0.002470
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.29
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52
82780416

CCOc1ccc2c(c1)c(C[C@H]([NH3+])C)cc([nH+]2)C
Physiochemical Properties
Formula: C15H22N2O
Mol.Weight: 246.35
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 77.45
TPSA: 51.01

Lipophilicity
ILOGP: 3.00
XLOGP3: 2.68
WLOGP: 1.53

MLOGP:-1.71
Silicos ITLogP: 3.46
Consensus LogP:1.79

Water solubility
ESOL
LogS: -3.20
Solubility(mg/ml): 0.154000
Solubility(mol/l): 0.000627
Class: Soluble

Ali
LogS: -3.40
Solubility(mg/ml): 0.097300
Solubility(mol/l): 0.000395
Class: Soluble

SilicosIT
LogS: -5.11
Solubility(mg/ml): 0.001920
Solubility(mol/l): 0.000008
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: -5.90
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
37608518

O=C(C[C@@H]([NH3+])C)Nc1cccc(c1)c1ccn[nH]1
Physiochemical Properties
Formula: C13H17N4O
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 71.92
TPSA: 85.42

Lipophilicity
ILOGP: 1.28
XLOGP3: 1.03
WLOGP: 0.84

MLOGP:-3.04
Silicos ITLogP: 1.76
Consensus LogP:0.38

Water solubility
ESOL
LogS: -2.13
Solubility(mg/ml): 1.810000
Solubility(mol/l): 0.007380
Class: Soluble

Ali
LogS: -2.41
Solubility(mg/ml): 0.946000
Solubility(mol/l): 0.003860
Class: Soluble

SilicosIT
LogS: -4.24
Solubility(mg/ml): 0.014100
Solubility(mol/l): 0.000057
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.07
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: 2.48
34979575

C[C@@H]([NH3+])C(=O)Nc1cc(Cl)ccc1C#N
Physiochemical Properties
Formula: C10H11ClN3O
Mol.Weight: 224.67
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 59.25
TPSA: 80.53

Lipophilicity
ILOGP: 1.62
XLOGP3: 1.49
WLOGP: 0.59

MLOGP:-2.79
Silicos ITLogP: 1.37
Consensus LogP:0.46

Water solubility
ESOL
LogS: -2.27
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.005370
Class: Soluble

Ali
LogS: -2.79
Solubility(mg/ml): 0.366000
Solubility(mol/l): 0.001630
Class: Soluble

SilicosIT
LogS: -3.18
Solubility(mg/ml): 0.147000
Solubility(mol/l): 0.000655
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.61
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.31
75413031

OCC[NH2+]CC(=O)Nc1cccc2c1cccc2
Physiochemical Properties
Formula: C14H17N2O2
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 73.10
TPSA: 65.94

Lipophilicity
ILOGP: 1.89
XLOGP3: 0.73
WLOGP: 0.14

MLOGP:-2.37
Silicos ITLogP: 1.84
Consensus LogP:0.45

Water solubility
ESOL
LogS: -1.84
Solubility(mg/ml): 3.580000
Solubility(mol/l): 0.014600
Class: Very soluble

Ali
LogS: -1.69
Solubility(mg/ml): 4.970000
Solubility(mol/l): 0.020300
Class: Very soluble

SilicosIT
LogS: -4.77
Solubility(mg/ml): 0.004160
Solubility(mol/l): 0.000017
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.76
19438263

C[NH2+]CC(=O)Nc1ccccc1C(=O)NC1CC1
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 7
H-bond acceptors: 2
H-bond donors: 3
MR: 70.12
TPSA: 74.81

Lipophilicity
ILOGP: 2.18
XLOGP3: 1.08
WLOGP: -0.54

MLOGP:-3.06
Silicos ITLogP: 1.14
Consensus LogP:0.16

Water solubility
ESOL
LogS: -1.84
Solubility(mg/ml): 3.550000
Solubility(mol/l): 0.014300
Class: Very soluble

Ali
LogS: -2.24
Solubility(mg/ml): 1.420000
Solubility(mol/l): 0.005720
Class: Soluble

SilicosIT
LogS: -3.85
Solubility(mg/ml): 0.035300
Solubility(mol/l): 0.000142
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97
96986533

Fc1cccc(c1)C[C@@H](C(=O)c1ccccc1)N
Physiochemical Properties
Formula: C15H14FNO
Mol.Weight: 243.28
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 68.60
TPSA: 43.09

Lipophilicity
ILOGP: 1.98
XLOGP3: 2.79
WLOGP: 3.00

MLOGP:2.98
Silicos ITLogP: 3.50
Consensus LogP:2.85

Water solubility
ESOL
LogS: -3.34
Solubility(mg/ml): 0.112000
Solubility(mol/l): 0.000462
Class: Soluble

Ali
LogS: -3.35
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000445
Class: Soluble

SilicosIT
LogS: -5.24
Solubility(mg/ml): 0.001390
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.80
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.23
37016280

[NH3+]CC(=O)Nc1cccc(c1)n1cnnn1
Physiochemical Properties
Formula: C9H11N6O
Mol.Weight: 219.22
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.11
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 57.43
TPSA: 100.34

Lipophilicity
ILOGP: 1.02
XLOGP3: -0.64
WLOGP: -1.35

MLOGP:-3.50
Silicos ITLogP: -0.85
Consensus LogP:-1.06

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

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

SilicosIT
LogS: -2.24
Solubility(mg/ml): 1.270000
Solubility(mol/l): 0.005810
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.09
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25
37622744

C[C@H](c1ccccc1)NC(=O)[C@H](CC(=O)N)[NH3+]
Physiochemical Properties
Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 65.32
TPSA: 99.83

Lipophilicity
ILOGP: 1.24
XLOGP3: -0.59
WLOGP: -0.97

MLOGP:-3.47
Silicos ITLogP: 0.37
Consensus LogP:-0.69

Water solubility
ESOL
LogS: -0.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.159000
Class: Very soluble

Ali
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.092200
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.16
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.23
37724375

C[C@H](Cc1ccccc1OCc1ccno1)[NH3+]
Physiochemical Properties
Formula: C13H17N2O2
Mol.Weight: 233.29
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 66.03
TPSA: 62.90

Lipophilicity
ILOGP: 2.46
XLOGP3: 1.62
WLOGP: 1.27

MLOGP:-2.54
Silicos ITLogP: 2.41
Consensus LogP:1.05

Water solubility
ESOL
LogS: -2.46
Solubility(mg/ml): 0.817000
Solubility(mol/l): 0.003500
Class: Soluble

Ali
LogS: -2.55
Solubility(mg/ml): 0.653000
Solubility(mol/l): 0.002800
Class: Soluble

SilicosIT
LogS: -4.39
Solubility(mg/ml): 0.009500
Solubility(mol/l): 0.000041
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.57
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.95
13642621

CCOC(=O)[C@H](c1ccccc1)[C@H]1CCCC[NH2+]1
Physiochemical Properties
Formula: C15H22NO2
Mol.Weight: 248.34
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 76.71
TPSA: 42.91

Lipophilicity
ILOGP: 3.03
XLOGP3: 0.57
WLOGP: 1.07

MLOGP:-1.31
Silicos ITLogP: 3.00
Consensus LogP:1.27

Water solubility
ESOL
LogS: -1.66
Solubility(mg/ml): 5.490000
Solubility(mol/l): 0.022100
Class: Very soluble

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

SilicosIT
LogS: -4.14
Solubility(mg/ml): 0.017900
Solubility(mol/l): 0.000072
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 3.06
82343149

N[C@H](C(=O)c1cscn1)Cc1ccccn1
Physiochemical Properties
Formula: C11H11N3OS
Mol.Weight: 233.29
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 62.10
TPSA: 97.11

Lipophilicity
ILOGP: 1.84
XLOGP3: 1.02
WLOGP: 1.29

MLOGP:-0.57
Silicos ITLogP: 2.64
Consensus LogP:1.25

Water solubility
ESOL
LogS: -2.17
Solubility(mg/ml): 1.560000
Solubility(mol/l): 0.006700
Class: Soluble

Ali
LogS: -2.65
Solubility(mg/ml): 0.524000
Solubility(mol/l): 0.002240
Class: Soluble

SilicosIT
LogS: -3.49
Solubility(mg/ml): 0.075700
Solubility(mol/l): 0.000324
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.80
5996742

N#Cc1ccc(cc1)NC(=O)c1n[nH]cn1
Physiochemical Properties
Formula: C10H7N5O
Mol.Weight: 213.20
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 55.31
TPSA: 94.46

Lipophilicity
ILOGP: 0.67
XLOGP3: 0.87
WLOGP: 0.74

MLOGP:-0.42
Silicos ITLogP: 1.06
Consensus LogP:0.58

Water solubility
ESOL
LogS: -2.02
Solubility(mg/ml): 2.030000
Solubility(mol/l): 0.009540
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.778000
Solubility(mol/l): 0.003650
Class: Soluble

SilicosIT
LogS: -3.47
Solubility(mg/ml): 0.071700
Solubility(mol/l): 0.000337
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: -6.98
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: 1.85
42904625

Cn1cnnc1S[C@H](c1ccccc1)[C@H]([NH3+])C
Physiochemical Properties
Formula: C12H17N4S
Mol.Weight: 249.36
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 71.07
TPSA: 83.65

Lipophilicity
ILOGP: 2.15
XLOGP3: 1.29
WLOGP: 0.95

MLOGP:-2.00
Silicos ITLogP: 1.34
Consensus LogP:0.75

Water solubility
ESOL
LogS: -2.41
Solubility(mg/ml): 0.962000
Solubility(mol/l): 0.003860
Class: Soluble

Ali
LogS: -2.65
Solubility(mg/ml): 0.563000
Solubility(mol/l): 0.002260
Class: Soluble

SilicosIT
LogS: -3.18
Solubility(mg/ml): 0.164000
Solubility(mol/l): 0.000656
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.91
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: 3.35
37018818

O=C([C@H]([NH3+])C)Nc1cccc(c1)c1nnnn1C
Physiochemical Properties
Formula: C11H15N6O
Mol.Weight: 247.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 67.60
TPSA: 100.34

Lipophilicity
ILOGP: 1.53
XLOGP3: -0.10
WLOGP: -0.74

MLOGP:-2.91
Silicos ITLogP: -0.21
Consensus LogP:-0.49

Water solubility
ESOL
LogS: -1.50
Solubility(mg/ml): 7.850000
Solubility(mol/l): 0.031700
Class: Very soluble

Ali
LogS: -1.55
Solubility(mg/ml): 6.900000
Solubility(mol/l): 0.027900
Class: Very soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.550000
Solubility(mol/l): 0.002220
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.88
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.48
11849409

Cc1ncnc(c1)Oc1ccccc1C[C@H]([NH3+])C
Physiochemical Properties
Formula: C14H18N3O
Mol.Weight: 244.31
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 72.06
TPSA: 62.65

Lipophilicity
ILOGP: 2.79
XLOGP3: 2.22
WLOGP: 1.75

MLOGP:-2.45
Silicos ITLogP: 2.61
Consensus LogP:1.38

Water solubility
ESOL
LogS: -2.98
Solubility(mg/ml): 0.254000
Solubility(mol/l): 0.001040
Class: Soluble

Ali
LogS: -3.17
Solubility(mg/ml): 0.165000
Solubility(mol/l): 0.000675
Class: Soluble

SilicosIT
LogS: -4.79
Solubility(mg/ml): 0.004010
Solubility(mol/l): 0.000016
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.21
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.88
75854294

N#Cc1ccccc1n1ccnc1[C@@H](C(C)C)[NH3+]
Physiochemical Properties
Formula: C14H17N4
Mol.Weight: 241.31
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 71.63
TPSA: 69.25

Lipophilicity
ILOGP: 2.20
XLOGP3: 1.65
WLOGP: 1.36

MLOGP:-2.76
Silicos ITLogP: 1.80
Consensus LogP:0.85

Water solubility
ESOL
LogS: -2.63
Solubility(mg/ml): 0.566000
Solubility(mol/l): 0.002350
Class: Soluble

Ali
LogS: -2.72
Solubility(mg/ml): 0.462000
Solubility(mol/l): 0.001920
Class: Soluble

SilicosIT
LogS: -3.53
Solubility(mg/ml): 0.070900
Solubility(mol/l): 0.000294
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: -6.60
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.99
26892252

[O-]C(=O)[C@H]([C@@H](c1c[nH]c[nH+]1)Cc1ccccc1)[NH3+]
Physiochemical Properties
Formula: C13H16N3O2
Mol.Weight: 246.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 67.15
TPSA: 97.70

Lipophilicity
ILOGP: 0.64
XLOGP3: -1.49
WLOGP: -1.48

MLOGP:-3.31
Silicos ITLogP: 1.63
Consensus LogP:-0.80

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

Ali
LogS: -0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.878000
Class: Very soluble

SilicosIT
LogS: -3.27
Solubility(mg/ml): 0.131000
Solubility(mol/l): 0.000531
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.86
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.97
82345463

O[C@@H](c1n[nH]c(c1)C)[C@H](Cc1ccccc1)[NH3+]
Physiochemical Properties
Formula: C13H18N3O
Mol.Weight: 232.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 67.75
TPSA: 76.55

Lipophilicity
ILOGP: 1.39
XLOGP3: 0.88
WLOGP: 0.28

MLOGP:-2.80
Silicos ITLogP: 2.22
Consensus LogP:0.39

Water solubility
ESOL
LogS: -2.05
Solubility(mg/ml): 2.070000
Solubility(mol/l): 0.008920
Class: Soluble

Ali
LogS: -2.07
Solubility(mg/ml): 1.970000
Solubility(mol/l): 0.008470
Class: Soluble

SilicosIT
LogS: -3.71
Solubility(mg/ml): 0.044800
Solubility(mol/l): 0.000193
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.09
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10
19516904

[NH3+][C@H](c1nnc2n1cccc2)Cc1ccccc1
Physiochemical Properties
Formula: C14H15N4
Mol.Weight: 239.30
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.14
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 71.21
TPSA: 57.83

Lipophilicity
ILOGP: 1.98
XLOGP3: 2.06
WLOGP: 0.93

MLOGP:-1.66
Silicos ITLogP: 1.59
Consensus LogP:0.98

Water solubility
ESOL
LogS: -3.04
Solubility(mg/ml): 0.218000
Solubility(mol/l): 0.000912
Class: Soluble

Ali
LogS: -2.90
Solubility(mg/ml): 0.299000
Solubility(mol/l): 0.001250
Class: Soluble

SilicosIT
LogS: -4.33
Solubility(mg/ml): 0.011200
Solubility(mol/l): 0.000047
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.30
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.98
40832893

COC(=O)c1sccc1NC(=O)[C@@H]([NH3+])C
Physiochemical Properties
Formula: C9H13N2O3S
Mol.Weight: 229.28
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 58.68
TPSA: 111.28

Lipophilicity
ILOGP: 1.81
XLOGP3: 1.01
WLOGP: -0.09

MLOGP:-3.76
Silicos ITLogP: 1.32
Consensus LogP:0.06

Water solubility
ESOL
LogS: -1.81
Solubility(mg/ml): 3.510000
Solubility(mol/l): 0.015300
Class: Very soluble

Ali
LogS: -2.94
Solubility(mg/ml): 0.266000
Solubility(mol/l): 0.001160
Class: Soluble

SilicosIT
LogS: -1.83
Solubility(mg/ml): 3.410000
Solubility(mol/l): 0.014900
Class: 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: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.08
32014586

COc1ccccc1[C@H](C[NH2+]C(C)(C)C)O
Physiochemical Properties
Formula: C13H22NO2
Mol.Weight: 224.32
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 67.19
TPSA: 46.07

Lipophilicity
ILOGP: 2.61
XLOGP3: 1.60
WLOGP: 0.77

MLOGP:-1.89
Silicos ITLogP: 2.23
Consensus LogP:1.06

Water solubility
ESOL
LogS: -2.19
Solubility(mg/ml): 1.460000
Solubility(mol/l): 0.006510
Class: Soluble

Ali
LogS: -2.18
Solubility(mg/ml): 1.490000
Solubility(mol/l): 0.006620
Class: Soluble

SilicosIT
LogS: -3.67
Solubility(mg/ml): 0.047600
Solubility(mol/l): 0.000212
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: -6.53
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: 2.18
62494219

[NH3+]CCCc1nnnn1c1ccc(cc1)C(=O)N
Physiochemical Properties
Formula: C11H15N6O
Mol.Weight: 247.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 65.79
TPSA: 114.33

Lipophilicity
ILOGP: 1.42
XLOGP3: -0.19
WLOGP: -1.06

MLOGP:-2.91
Silicos ITLogP: -0.11
Consensus LogP:-0.57

Water solubility
ESOL
LogS: -1.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.042100
Class: Very soluble

Ali
LogS: -1.75
Solubility(mg/ml): 4.350000
Solubility(mol/l): 0.017600
Class: Very soluble

SilicosIT
LogS: -2.63
Solubility(mg/ml): 0.574000
Solubility(mol/l): 0.002320
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.94
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
19426553

O=C([C@H](Cc1ccccc1)[NH3+])NC[C@H]1CCCO1
Physiochemical Properties
Formula: C14H21N2O2
Mol.Weight: 249.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 70.99
TPSA: 65.97

Lipophilicity
ILOGP: 2.06
XLOGP3: 1.03
WLOGP: 0.13

MLOGP:-2.82
Silicos ITLogP: 1.89
Consensus LogP:0.46

Water solubility
ESOL
LogS: -1.89
Solubility(mg/ml): 3.250000
Solubility(mol/l): 0.013000
Class: Very soluble

Ali
LogS: -2.01
Solubility(mg/ml): 2.460000
Solubility(mol/l): 0.009880
Class: Soluble

SilicosIT
LogS: -3.52
Solubility(mg/ml): 0.075100
Solubility(mol/l): 0.000301
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: -7.09
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: 2.70
32012225

COc1ccc(cc1)[C@](C[NH2+]CC)(O)C
Physiochemical Properties
Formula: C12H20NO2
Mol.Weight: 210.29
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 62.23
TPSA: 46.07

Lipophilicity
ILOGP: 2.49
XLOGP3: 1.17
WLOGP: 0.38

MLOGP:-2.16
Silicos ITLogP: 2.01
Consensus LogP:0.78

Water solubility
ESOL
LogS: -1.85
Solubility(mg/ml): 2.990000
Solubility(mol/l): 0.014200
Class: Very soluble

Ali
LogS: -1.73
Solubility(mg/ml): 3.890000
Solubility(mol/l): 0.018500
Class: Very soluble

SilicosIT
LogS: -3.64
Solubility(mg/ml): 0.048100
Solubility(mol/l): 0.000229
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.75
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.95
19438315

[NH3+][C@H](C(=O)N1CCCCCC1)Cc1ccccc1
Physiochemical Properties
Formula: C15H23N2O
Mol.Weight: 247.36
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 78.73
TPSA: 47.95

Lipophilicity
ILOGP: 2.55
XLOGP3: 2.01
WLOGP: 0.86

MLOGP:-1.71
Silicos ITLogP: 2.33
Consensus LogP:1.21

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

Ali
LogS: -2.64
Solubility(mg/ml): 0.562000
Solubility(mol/l): 0.002270
Class: Soluble

SilicosIT
LogS: -3.45
Solubility(mg/ml): 0.088000
Solubility(mol/l): 0.000356
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.38
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: 2.24
37748687

N#Cc1cccc(c1)CNC(=O)[C@@H]1[NH2+]C[C@@H](C1)O
Physiochemical Properties
Formula: C13H16N3O2
Mol.Weight: 246.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 69.89
TPSA: 89.73

Lipophilicity
ILOGP: 1.81
XLOGP3: -0.10
WLOGP: -1.66

MLOGP:-4.00
Silicos ITLogP: 0.97
Consensus LogP:-0.59

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

Ali
LogS: -1.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.046600
Class: Very soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.235000
Solubility(mol/l): 0.000955
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: -7.87
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.65
54073679

C[NH2+][C@@H](C(=O)Nc1ccccc1n1cnnn1)C
Physiochemical Properties
Formula: C11H15N6O
Mol.Weight: 247.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 67.14
TPSA: 89.31

Lipophilicity
ILOGP: 2.06
XLOGP3: 0.40
WLOGP: -1.01

MLOGP:-2.91
Silicos ITLogP: -0.28
Consensus LogP:-0.35

Water solubility
ESOL
LogS: -1.75
Solubility(mg/ml): 4.420000
Solubility(mol/l): 0.017900
Class: Very soluble

Ali
LogS: -1.84
Solubility(mg/ml): 3.560000
Solubility(mol/l): 0.014400
Class: Very soluble

SilicosIT
LogS: -3.06
Solubility(mg/ml): 0.214000
Solubility(mol/l): 0.000865
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.83
55223866

C[NH2+][C@@H](c1cc(C)ccc1F)Cc1ccccn1
Physiochemical Properties
Formula: C15H18FN2
Mol.Weight: 245.32
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 72.29
TPSA: 29.50

Lipophilicity
ILOGP: 2.97
XLOGP3: 2.71
WLOGP: 2.10

MLOGP:-1.01
Silicos ITLogP: 3.98
Consensus LogP:2.15

Water solubility
ESOL
LogS: -3.30
Solubility(mg/ml): 0.124000
Solubility(mol/l): 0.000504
Class: Soluble

Ali
LogS: -2.98
Solubility(mg/ml): 0.255000
Solubility(mol/l): 0.001040
Class: Soluble

SilicosIT
LogS: -6.11
Solubility(mg/ml): 0.000192
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.87
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: 2.79
71506133

O[C@@H](C1([NH3+])CCCC1)c1ccccn1
Physiochemical Properties
Formula: C11H17N2O
Mol.Weight: 193.27
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.55
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 56.29
TPSA: 60.76

Lipophilicity
ILOGP: 1.84
XLOGP3: 0.18
WLOGP: 0.35

MLOGP:-3.10
Silicos ITLogP: 1.65
Consensus LogP:0.18

Water solubility
ESOL
LogS: -1.34
Solubility(mg/ml): 8.900000
Solubility(mol/l): 0.046000
Class: Very soluble

Ali
LogS: -1.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.096800
Class: Very soluble

SilicosIT
LogS: -2.52
Solubility(mg/ml): 0.585000
Solubility(mol/l): 0.003030
Class: 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: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
35498027

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

Lipophilicity
ILOGP: 2.87
XLOGP3: 2.90
WLOGP: 1.72

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

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

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

SilicosIT
LogS: -3.56
Solubility(mg/ml): 0.052000
Solubility(mol/l): 0.000273
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.40
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.89
37026846

O=C([C@H]([NH3+])C)Nc1ccccc1c1nncn1C
Physiochemical Properties
Formula: C12H16N5O
Mol.Weight: 246.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 69.80
TPSA: 87.45

Lipophilicity
ILOGP: 1.42
XLOGP3: -0.24
WLOGP: -0.14

MLOGP:-3.05
Silicos ITLogP: 0.31
Consensus LogP:-0.34

Water solubility
ESOL
LogS: -1.40
Solubility(mg/ml): 9.710000
Solubility(mol/l): 0.039400
Class: Very soluble

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

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.233000
Solubility(mol/l): 0.000944
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.97
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.70
82327692

Cc1cccc(c1)C(=O)[C@H](Cc1cccnc1)N
Physiochemical Properties
Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 71.40
TPSA: 55.98

Lipophilicity
ILOGP: 2.17
XLOGP3: 1.98
WLOGP: 2.14

MLOGP:1.32
Silicos ITLogP: 3.04
Consensus LogP:2.13

Water solubility
ESOL
LogS: -2.81
Solubility(mg/ml): 0.375000
Solubility(mol/l): 0.001560
Class: Soluble

Ali
LogS: -2.78
Solubility(mg/ml): 0.397000
Solubility(mol/l): 0.001650
Class: Soluble

SilicosIT
LogS: -4.98
Solubility(mg/ml): 0.002520
Solubility(mol/l): 0.000011
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.36
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: 2.34
83345719

CC(=O)c1ccc(cc1OCC[NH3+])OC
Physiochemical Properties
Formula: C11H16NO3
Mol.Weight: 210.25
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 58.39
TPSA: 63.17

Lipophilicity
ILOGP: 2.01
XLOGP3: 0.92
WLOGP: 0.52

MLOGP:-3.11
Silicos ITLogP: 1.73
Consensus LogP:0.41

Water solubility
ESOL
LogS: -1.69
Solubility(mg/ml): 4.300000
Solubility(mol/l): 0.020500
Class: Very soluble

Ali
LogS: -1.83
Solubility(mg/ml): 3.090000
Solubility(mol/l): 0.014700
Class: Very soluble

SilicosIT
LogS: -3.06
Solubility(mg/ml): 0.184000
Solubility(mol/l): 0.000873
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.93
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96
37819538

O=C(N1CCC[C@@H]1c1ccc[nH]1)[C@@H]([NH3+])C
Physiochemical Properties
Formula: C11H18N3O
Mol.Weight: 208.28
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.55
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 63.46
TPSA: 63.74

Lipophilicity
ILOGP: 1.69
XLOGP3: 0.06
WLOGP: -0.40

MLOGP:-3.59
Silicos ITLogP: 1.07
Consensus LogP:-0.23

Water solubility
ESOL
LogS: -1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.060600
Class: Very soluble

Ali
LogS: -0.95
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.112000
Class: Very soluble

SilicosIT
LogS: -1.85
Solubility(mg/ml): 2.920000
Solubility(mol/l): 0.014000
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: -7.53
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: 2.70
7786284

O=C(Nc1ccccc1C(=O)C)C[NH+]1CCCC1
Physiochemical Properties
Formula: C14H19N2O2
Mol.Weight: 247.31
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 75.84
TPSA: 50.61

Lipophilicity
ILOGP: 2.47
XLOGP3: 2.06
WLOGP: -0.07

MLOGP:-2.64
Silicos ITLogP: 2.11
Consensus LogP:0.79

Water solubility
ESOL
LogS: -2.59
Solubility(mg/ml): 0.639000
Solubility(mol/l): 0.002580
Class: Soluble

Ali
LogS: -2.75
Solubility(mg/ml): 0.438000
Solubility(mol/l): 0.001770
Class: Soluble

SilicosIT
LogS: -3.59
Solubility(mg/ml): 0.063600
Solubility(mol/l): 0.000257
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: -6.35
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: 1.90
37746216

C[NH2+][C@@H](c1cc(C)cc(c1)C)Cc1ccccn1
Physiochemical Properties
Formula: C16H21N2
Mol.Weight: 241.35
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 77.30
TPSA: 29.50

Lipophilicity
ILOGP: 2.97
XLOGP3: 2.98
WLOGP: 1.85

MLOGP:-1.16
Silicos ITLogP: 4.08
Consensus LogP:2.14

Water solubility
ESOL
LogS: -3.44
Solubility(mg/ml): 0.087000
Solubility(mol/l): 0.000360
Class: Soluble

Ali
LogS: -3.26
Solubility(mg/ml): 0.132000
Solubility(mol/l): 0.000546
Class: Soluble

SilicosIT
LogS: -6.21
Solubility(mg/ml): 0.000147
Solubility(mol/l): 0.000001
Class: Poorly soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.66
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: 2.61
71774159

COc1ccc(cc1)[C@@H]([C@@H]1CCCC[C@@H]1[NH3+])O
Physiochemical Properties
Formula: C14H22NO2
Mol.Weight: 236.33
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.57
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 69.75
TPSA: 57.10

Lipophilicity
ILOGP: 2.60
XLOGP3: 2.36
WLOGP: 1.20

MLOGP:-2.02
Silicos ITLogP: 2.04
Consensus LogP:1.24

Water solubility
ESOL
LogS: -2.86
Solubility(mg/ml): 0.330000
Solubility(mol/l): 0.001400
Class: Soluble

Ali
LogS: -3.20
Solubility(mg/ml): 0.149000
Solubility(mol/l): 0.000632
Class: Soluble

SilicosIT
LogS: -2.85
Solubility(mg/ml): 0.332000
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: -6.07
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: 2.74
37008863

[NH3+]CC(=O)Nc1ccccc1n1nncc1
Physiochemical Properties
Formula: C10H12N5O
Mol.Weight: 218.24
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 59.64
TPSA: 87.45

Lipophilicity
ILOGP: 1.55
XLOGP3: -0.39
WLOGP: -0.74

MLOGP:-3.62
Silicos ITLogP: -0.35
Consensus LogP:-0.71

Water solubility
ESOL
LogS: -1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.064300
Class: Very soluble

Ali
LogS: -0.98
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.104000
Class: Very soluble

SilicosIT
LogS: -2.61
Solubility(mg/ml): 0.538000
Solubility(mol/l): 0.002470
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.91
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13
57629

[NH3+][C@@H](C(=O)Nc1ccccc1)Cc1ccccc1
Physiochemical Properties
Formula: C15H17N2O
Mol.Weight: 241.31
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 74.01
TPSA: 56.74

Lipophilicity
ILOGP: 2.01
XLOGP3: 1.74
WLOGP: 1.29

MLOGP:-1.30
Silicos ITLogP: 2.30
Consensus LogP:1.21

Water solubility
ESOL
LogS: -2.60
Solubility(mg/ml): 0.612000
Solubility(mol/l): 0.002540
Class: Soluble

Ali
LogS: -2.55
Solubility(mg/ml): 0.683000
Solubility(mol/l): 0.002830
Class: Soluble

SilicosIT
LogS: -5.01
Solubility(mg/ml): 0.002330
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.54
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: 2.02
37609173

O=C(N1CCC[C@@H]1c1cccnc1)C[NH2+]C1CC1
Physiochemical Properties
Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.57
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 74.50
TPSA: 49.81

Lipophilicity
ILOGP: 2.26
XLOGP3: 0.83
WLOGP: -0.30

MLOGP:-2.82
Silicos ITLogP: 1.74
Consensus LogP:0.34

Water solubility
ESOL
LogS: -1.81
Solubility(mg/ml): 3.840000
Solubility(mol/l): 0.015600
Class: Very soluble

Ali
LogS: -1.46
Solubility(mg/ml): 8.570000
Solubility(mol/l): 0.034800
Class: Very soluble

SilicosIT
LogS: -3.25
Solubility(mg/ml): 0.139000
Solubility(mol/l): 0.000562
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.21
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52
71766379

O[C@]1(CCCC[C@@H]1n1c[nH+]cc1)c1ccccc1
Physiochemical Properties
Formula: C15H19N2O
Mol.Weight: 243.32
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.40
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 71.84
TPSA: 39.30

Lipophilicity
ILOGP: 2.77
XLOGP3: 1.85
WLOGP: 2.20

MLOGP:1.84
Silicos ITLogP: 2.22
Consensus LogP:2.18

Water solubility
ESOL
LogS: -2.83
Solubility(mg/ml): 0.356000
Solubility(mol/l): 0.001460
Class: Soluble

Ali
LogS: -2.30
Solubility(mg/ml): 1.230000
Solubility(mol/l): 0.005060
Class: Soluble

SilicosIT
LogS: -3.78
Solubility(mg/ml): 0.040100
Solubility(mol/l): 0.000165
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.47
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.74
95077414

O=C(c1ccccn1)CN[C@@H]1CCCC[C@H]1[NH3+]
Physiochemical Properties
Formula: C13H20N3O
Mol.Weight: 234.32
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 67.93
TPSA: 69.63

Lipophilicity
ILOGP: 2.36
XLOGP3: 0.87
WLOGP: 0.41

MLOGP:-3.49
Silicos ITLogP: 1.37
Consensus LogP:0.30

Water solubility
ESOL
LogS: -1.84
Solubility(mg/ml): 3.400000
Solubility(mol/l): 0.014500
Class: Very soluble

Ali
LogS: -1.92
Solubility(mg/ml): 2.840000
Solubility(mol/l): 0.012100
Class: Very soluble

SilicosIT
LogS: -3.28
Solubility(mg/ml): 0.122000
Solubility(mol/l): 0.000520
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: -7.11
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: 2.66
36871462

CC[C@@H](C(=O)Nc1ccc(cc1C)Cl)[NH3+]
Physiochemical Properties
Formula: C11H16ClN2O
Mol.Weight: 227.71
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 64.31
TPSA: 56.74

Lipophilicity
ILOGP: 2.39
XLOGP3: 1.99
WLOGP: 1.42

MLOGP:-1.58
Silicos ITLogP: 2.21
Consensus LogP:1.28

Water solubility
ESOL
LogS: -2.54
Solubility(mg/ml): 0.661000
Solubility(mol/l): 0.002900
Class: Soluble

Ali
LogS: -2.81
Solubility(mg/ml): 0.355000
Solubility(mol/l): 0.001560
Class: Soluble

SilicosIT
LogS: -3.89
Solubility(mg/ml): 0.029300
Solubility(mol/l): 0.000129
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: -6.28
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: 2.06
82345295

O=C([C@@H](Cc1ccccc1C)N)C1CCCC1
Physiochemical Properties
Formula: C15H21NO
Mol.Weight: 231.33
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 70.82
TPSA: 43.09

Lipophilicity
ILOGP: 2.67
XLOGP3: 2.93
WLOGP: 2.62

MLOGP:2.45
Silicos ITLogP: 3.44
Consensus LogP:2.82

Water solubility
ESOL
LogS: -3.12
Solubility(mg/ml): 0.177000
Solubility(mol/l): 0.000763
Class: Soluble

Ali
LogS: -3.50
Solubility(mg/ml): 0.073700
Solubility(mol/l): 0.000319
Class: Soluble

SilicosIT
LogS: -3.99
Solubility(mg/ml): 0.023600
Solubility(mol/l): 0.000102
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
82590010

[NH3+]C[C@H](c1ccccc1)NC(=O)CCC
Physiochemical Properties
Formula: C12H19N2O
Mol.Weight: 207.29
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 62.41
TPSA: 56.74

Lipophilicity
ILOGP: 2.23
XLOGP3: 0.96
WLOGP: 0.56

MLOGP:-2.11
Silicos ITLogP: 1.80
Consensus LogP:0.69

Water solubility
ESOL
LogS: -1.63
Solubility(mg/ml): 4.860000
Solubility(mol/l): 0.023400
Class: Very soluble

Ali
LogS: -1.74
Solubility(mg/ml): 3.780000
Solubility(mol/l): 0.018200
Class: Very soluble

SilicosIT
LogS: -3.69
Solubility(mg/ml): 0.041800
Solubility(mol/l): 0.000202
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.88
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.74
96986391

N[C@H](C(=O)c1nn(c(c1)C)C)Cc1ccccc1
Physiochemical Properties
Formula: C14H17N3O
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 70.65
TPSA: 60.91

Lipophilicity
ILOGP: 2.34
XLOGP3: 1.73
WLOGP: 1.48

MLOGP:1.06
Silicos ITLogP: 2.00
Consensus LogP:1.72

Water solubility
ESOL
LogS: -2.63
Solubility(mg/ml): 0.575000
Solubility(mol/l): 0.002360
Class: Soluble

Ali
LogS: -2.63
Solubility(mg/ml): 0.576000
Solubility(mol/l): 0.002370
Class: Soluble

SilicosIT
LogS: -3.75
Solubility(mg/ml): 0.043200
Solubility(mol/l): 0.000177
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: -6.56
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: 2.76
83323827

O=[S@](c1ccccc1N)C[C@@H]1CCCC[NH2+]1
Physiochemical Properties
Formula: C12H19N2OS
Mol.Weight: 239.36
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 72.85
TPSA: 78.91

Lipophilicity
ILOGP: 2.00
XLOGP3: 1.33
WLOGP: 0.99

MLOGP:-2.37
Silicos ITLogP: 1.05
Consensus LogP:0.60

Water solubility
ESOL
LogS: -2.24
Solubility(mg/ml): 1.370000
Solubility(mol/l): 0.005740
Class: Soluble

Ali
LogS: -2.59
Solubility(mg/ml): 0.617000
Solubility(mol/l): 0.002580
Class: Soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.050400
Solubility(mol/l): 0.000210
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: -6.82
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: 3.38
83368131

N[C@@H](c1cc(F)ccc1O)C(=O)NCC(C)C
Physiochemical Properties
Formula: C12H17FN2O2
Mol.Weight: 240.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 63.13
TPSA: 75.35

Lipophilicity
ILOGP: 1.85
XLOGP3: 1.95
WLOGP: 1.40

MLOGP:1.39
Silicos ITLogP: 1.62
Consensus LogP:1.64

Water solubility
ESOL
LogS: -2.49
Solubility(mg/ml): 0.779000
Solubility(mol/l): 0.003240
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.167000
Solubility(mol/l): 0.000697
Class: Soluble

SilicosIT
LogS: -3.03
Solubility(mg/ml): 0.226000
Solubility(mol/l): 0.000942
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.38
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: 2.44
20216762

COc1ccc(cc1O)[C@H]([C@H]([NH3+])C)O
Physiochemical Properties
Formula: C10H16NO3
Mol.Weight: 198.24
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 54.66
TPSA: 77.33

Lipophilicity
ILOGP: 1.09
XLOGP3: -0.62
WLOGP: -0.26

MLOGP:-3.32
Silicos ITLogP: 0.71
Consensus LogP:-0.48

Water solubility
ESOL
LogS: -0.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.159000
Class: Very soluble

Ali
LogS: -0.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.294000
Class: Very soluble

SilicosIT
LogS: -1.50
Solubility(mg/ml): 6.200000
Solubility(mol/l): 0.031300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.95
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
63214647

[NH3+][C@@H]1CCCCC[C@H]1Nc1ccccc1C(=O)N
Physiochemical Properties
Formula: C14H22N3O
Mol.Weight: 248.34
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 3
MR: 74.54
TPSA: 82.76

Lipophilicity
ILOGP: 2.04
XLOGP3: 2.27
WLOGP: 0.95

MLOGP:-2.28
Silicos ITLogP: 1.07
Consensus LogP:0.81

Water solubility
ESOL
LogS: -2.86
Solubility(mg/ml): 0.344000
Solubility(mol/l): 0.001390
Class: Soluble

Ali
LogS: -3.64
Solubility(mg/ml): 0.056300
Solubility(mol/l): 0.000227
Class: Soluble

SilicosIT
LogS: -3.17
Solubility(mg/ml): 0.168000
Solubility(mol/l): 0.000675
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: -6.20
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.65
69895850

OC[C@H]1CCC[NH+]1C[C@@H](c1cccc(c1)F)O
Physiochemical Properties
Formula: C13H19FNO2
Mol.Weight: 240.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 68.19
TPSA: 44.90

Lipophilicity
ILOGP: 2.38
XLOGP3: 1.08
WLOGP: -0.39

MLOGP:-2.15
Silicos ITLogP: 2.05
Consensus LogP:0.60

Water solubility
ESOL
LogS: -2.01
Solubility(mg/ml): 2.360000
Solubility(mol/l): 0.009830
Class: Soluble

Ali
LogS: -1.61
Solubility(mg/ml): 5.830000
Solubility(mol/l): 0.024300
Class: Very soluble

SilicosIT
LogS: -2.61
Solubility(mg/ml): 0.595000
Solubility(mol/l): 0.002480
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.59
83359676

N#Cc1ccccc1CNC(=O)[C@@H]([C@@H](O)C)[NH3+]
Physiochemical Properties
Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 63.48
TPSA: 100.76

Lipophilicity
ILOGP: 1.46
XLOGP3: -0.37
WLOGP: -0.99

MLOGP:-3.88
Silicos ITLogP: 0.71
Consensus LogP:-0.61

Water solubility
ESOL
LogS: -0.99
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.102000
Class: Very soluble

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

SilicosIT
LogS: -2.45
Solubility(mg/ml): 0.839000
Solubility(mol/l): 0.003580
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.99
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42
120668

O[C@H]([C@H](c1ccccc1)[NH3+])c1ccccc1
Physiochemical Properties
Formula: C14H16NO
Mol.Weight: 214.28
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 65.83
TPSA: 47.87

Lipophilicity
ILOGP: 2.11
XLOGP3: 1.65
WLOGP: 1.05

MLOGP:-1.27
Silicos ITLogP: 2.40
Consensus LogP:1.19

Water solubility
ESOL
LogS: -2.57
Solubility(mg/ml): 0.583000
Solubility(mol/l): 0.002720
Class: Soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.150000
Solubility(mol/l): 0.005390
Class: Soluble

SilicosIT
LogS: -4.08
Solubility(mg/ml): 0.017700
Solubility(mol/l): 0.000082
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: -6.44
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
37025911

O=C([C@H]([NH3+])C)Nc1ccccc1n1cnnn1
Physiochemical Properties
Formula: C10H13N6O
Mol.Weight: 233.25
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 62.24
TPSA: 100.34

Lipophilicity
ILOGP: 1.91
XLOGP3: -0.11
WLOGP: -0.96

MLOGP:-3.20
Silicos ITLogP: -0.69
Consensus LogP:-0.61

Water solubility
ESOL
LogS: -1.43
Solubility(mg/ml): 8.630000
Solubility(mol/l): 0.037000
Class: Very soluble

Ali
LogS: -1.54
Solubility(mg/ml): 6.660000
Solubility(mol/l): 0.028600
Class: Very soluble

SilicosIT
LogS: -2.27
Solubility(mg/ml): 1.260000
Solubility(mol/l): 0.005410
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.80
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.71
37013740

[NH3+]CC(=O)Nc1ccc(cc1C(=O)OC)Cl
Physiochemical Properties
Formula: C10H12ClN2O3
Mol.Weight: 243.67
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 61.01
TPSA: 83.04

Lipophilicity
ILOGP: 2.29
XLOGP3: 2.25
WLOGP: 0.12

MLOGP:-2.54
Silicos ITLogP: 1.14
Consensus LogP:0.65

Water solubility
ESOL
LogS: -2.72
Solubility(mg/ml): 0.469000
Solubility(mol/l): 0.001920
Class: Soluble

Ali
LogS: -3.63
Solubility(mg/ml): 0.057100
Solubility(mol/l): 0.000234
Class: Soluble

SilicosIT
LogS: -3.14
Solubility(mg/ml): 0.175000
Solubility(mol/l): 0.000719
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.19
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91
97813734

Cc1[nH]nc(n1)[C@@H]1CCC[NH+]1Cc1[nH]cc(n1)C
Physiochemical Properties
Formula: C12H19N6
Mol.Weight: 247.32
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.58
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 72.80
TPSA: 74.69

Lipophilicity
ILOGP: 1.06
XLOGP3: 0.85
WLOGP: -0.79

MLOGP:-3.87
Silicos ITLogP: 2.22
Consensus LogP:-0.11

Water solubility
ESOL
LogS: -2.12
Solubility(mg/ml): 1.870000
Solubility(mol/l): 0.007550
Class: Soluble

Ali
LogS: -2.00
Solubility(mg/ml): 2.460000
Solubility(mol/l): 0.009960
Class: Soluble

SilicosIT
LogS: -3.62
Solubility(mg/ml): 0.059600
Solubility(mol/l): 0.000241
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.21
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.23
31945933

OCC[NH+](CC(=O)Nc1ccc(cc1)C#N)C
Physiochemical Properties
Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 65.21
TPSA: 77.56

Lipophilicity
ILOGP: 1.51
XLOGP3: 0.20
WLOGP: -1.19

MLOGP:-3.61
Silicos ITLogP: 0.68
Consensus LogP:-0.48

Water solubility
ESOL
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.052000
Class: Very soluble

Ali
LogS: -1.39
Solubility(mg/ml): 9.600000
Solubility(mol/l): 0.041000
Class: Very soluble

SilicosIT
LogS: -2.85
Solubility(mg/ml): 0.328000
Solubility(mol/l): 0.001400
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.59
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91
82294091

[NH3+][C@@H]1COc2c([C@H]1c1ccccc1)cccc2
Physiochemical Properties
Formula: C15H16NO
Mol.Weight: 226.29
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 1
MR: 69.05
TPSA: 36.87

Lipophilicity
ILOGP: 2.51
XLOGP3: 2.51
WLOGP: 1.82

MLOGP:-1.14
Silicos ITLogP: 2.75
Consensus LogP:1.69

Water solubility
ESOL
LogS: -3.28
Solubility(mg/ml): 0.119000
Solubility(mol/l): 0.000524
Class: Soluble

Ali
LogS: -2.93
Solubility(mg/ml): 0.266000
Solubility(mol/l): 0.001170
Class: Soluble

SilicosIT
LogS: -4.67
Solubility(mg/ml): 0.004820
Solubility(mol/l): 0.000021
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.90
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.05
37655118

COC1CCN(CC1)C(=O)[C@@H](CC(=O)N)[NH3+]
Physiochemical Properties
Formula: C10H20N3O3
Mol.Weight: 230.28
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 63.04
TPSA: 100.27

Lipophilicity
ILOGP: 1.40
XLOGP3: -1.90
WLOGP: -2.27

MLOGP:-4.98
Silicos ITLogP: -0.78
Consensus LogP:-1.71

Water solubility
ESOL
LogS: 0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.820000
Class: Highly soluble

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

SilicosIT
LogS: -0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.721000
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: -9.05
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
37724469

CNC(=O)[C@H](Oc1ccccc1C[C@H]([NH3+])C)C
Physiochemical Properties
Formula: C13H21N2O2
Mol.Weight: 237.32
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 68.90
TPSA: 65.97

Lipophilicity
ILOGP: 2.30
XLOGP3: 1.39
WLOGP: 0.37

MLOGP:-2.42
Silicos ITLogP: 1.71
Consensus LogP:0.67

Water solubility
ESOL
LogS: -2.05
Solubility(mg/ml): 2.100000
Solubility(mol/l): 0.008870
Class: Soluble

Ali
LogS: -2.38
Solubility(mg/ml): 0.992000
Solubility(mol/l): 0.004180
Class: Soluble

SilicosIT
LogS: -3.45
Solubility(mg/ml): 0.084200
Solubility(mol/l): 0.000355
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.76
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: 2.76
55033308

Fc1ccccc1[C@](C[NH2+]C(C)(C)C)(O)C
Physiochemical Properties
Formula: C13H21FNO
Mol.Weight: 226.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 65.35
TPSA: 36.84

Lipophilicity
ILOGP: 2.83
XLOGP3: 1.91
WLOGP: 1.71

MLOGP:-0.88
Silicos ITLogP: 2.83
Consensus LogP:1.68

Water solubility
ESOL
LogS: -2.46
Solubility(mg/ml): 0.785000
Solubility(mol/l): 0.003470
Class: Soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.004930
Class: Soluble

SilicosIT
LogS: -4.21
Solubility(mg/ml): 0.013900
Solubility(mol/l): 0.000061
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.32
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: 2.30
71714342

C[C@@H](C[NH2+][C@@H]([C@@H](c1cc(F)ccc1F)O)C)O
Physiochemical Properties
Formula: C12H18F2NO2
Mol.Weight: 246.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 61.74
TPSA: 57.07

Lipophilicity
ILOGP: 2.25
XLOGP3: 1.02
WLOGP: 0.85

MLOGP:-1.62
Silicos ITLogP: 2.43
Consensus LogP:0.99

Water solubility
ESOL
LogS: -1.94
Solubility(mg/ml): 2.820000
Solubility(mol/l): 0.011500
Class: Very soluble

Ali
LogS: -1.81
Solubility(mg/ml): 3.830000
Solubility(mol/l): 0.015600
Class: Very soluble

SilicosIT
LogS: -3.19
Solubility(mg/ml): 0.159000
Solubility(mol/l): 0.000647
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: -7.08
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.08
27657315

COc1ccc(cc1)[C@@H]([C@@H]([NH2+]C(C)(C)C)C)O
Physiochemical Properties
Formula: C14H24NO2
Mol.Weight: 238.35
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.57
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 72.00
TPSA: 46.07

Lipophilicity
ILOGP: 2.93
XLOGP3: 2.03
WLOGP: 1.15

MLOGP:-1.62
Silicos ITLogP: 2.45
Consensus LogP:1.39

Water solubility
ESOL
LogS: -2.53
Solubility(mg/ml): 0.707000
Solubility(mol/l): 0.002970
Class: Soluble

Ali
LogS: -2.63
Solubility(mg/ml): 0.565000
Solubility(mol/l): 0.002370
Class: Soluble

SilicosIT
LogS: -3.70
Solubility(mg/ml): 0.047200
Solubility(mol/l): 0.000198
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: -6.31
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
40925283

COC(=O)c1sccc1NC(=O)C([NH3+])(C)C
Physiochemical Properties
Formula: C10H15N2O3S
Mol.Weight: 243.30
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.40
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 63.53
TPSA: 111.28

Lipophilicity
ILOGP: 1.94
XLOGP3: 1.20
WLOGP: 0.30

MLOGP:-3.45
Silicos ITLogP: 1.53
Consensus LogP:0.31

Water solubility
ESOL
LogS: -2.01
Solubility(mg/ml): 2.400000
Solubility(mol/l): 0.009870
Class: Soluble

Ali
LogS: -3.13
Solubility(mg/ml): 0.179000
Solubility(mol/l): 0.000736
Class: Soluble

SilicosIT
LogS: -2.21
Solubility(mg/ml): 1.490000
Solubility(mol/l): 0.006110
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.93
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.73
71773092

C[C@H]1[NH+](C)CCC[C@@]1(O)c1ccccc1
Physiochemical Properties
Formula: C13H20NO
Mol.Weight: 206.30
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 2
MR: 66.95
TPSA: 24.67

Lipophilicity
ILOGP: 2.38
XLOGP3: 1.85
WLOGP: 0.08

MLOGP:-1.67
Silicos ITLogP: 2.16
Consensus LogP:0.96

Water solubility
ESOL
LogS: -2.51
Solubility(mg/ml): 0.631000
Solubility(mol/l): 0.003060
Class: Soluble

Ali
LogS: -1.99
Solubility(mg/ml): 2.120000
Solubility(mol/l): 0.010300
Class: Very soluble

SilicosIT
LogS: -3.08
Solubility(mg/ml): 0.170000
Solubility(mol/l): 0.000822
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: -6.24
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: 2.39
69569651

Cc1cnn(c1)C[C@@H]([NH2+]Cc1cccnc1C)C
Physiochemical Properties
Formula: C14H21N4
Mol.Weight: 245.34
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 74.18
TPSA: 47.32

Lipophilicity
ILOGP: 2.54
XLOGP3: 1.36
WLOGP: 0.90

MLOGP:-2.54
Silicos ITLogP: 2.35
Consensus LogP:0.92

Water solubility
ESOL
LogS: -2.34
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.004570
Class: Soluble

Ali
LogS: -1.96
Solubility(mg/ml): 2.710000
Solubility(mol/l): 0.011100
Class: Very soluble

SilicosIT
LogS: -4.63
Solubility(mg/ml): 0.005720
Solubility(mol/l): 0.000023
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 2.73
83370186

C[C@H](CNC(=O)[C@H](c1cc(F)ccc1O)N)O
Physiochemical Properties
Formula: C11H15FN2O3
Mol.Weight: 242.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 4
MR: 59.49
TPSA: 95.58

Lipophilicity
ILOGP: 1.23
XLOGP3: 0.37
WLOGP: 0.12

MLOGP:0.29
Silicos ITLogP: 0.65
Consensus LogP:0.53

Water solubility
ESOL
LogS: -1.51
Solubility(mg/ml): 7.550000
Solubility(mol/l): 0.031200
Class: Very soluble

Ali
LogS: -1.94
Solubility(mg/ml): 2.770000
Solubility(mol/l): 0.011400
Class: Very soluble

SilicosIT
LogS: -2.06
Solubility(mg/ml): 2.090000
Solubility(mol/l): 0.008630
Class: 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: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.71
83368133

CCCCNC(=O)[C@H](c1cc(F)ccc1O)N
Physiochemical Properties
Formula: C12H17FN2O2
Mol.Weight: 240.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 63.13
TPSA: 75.35

Lipophilicity
ILOGP: 1.86
XLOGP3: 1.87
WLOGP: 1.54

MLOGP:1.39
Silicos ITLogP: 1.79
Consensus LogP:1.69

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 1.020000
Solubility(mol/l): 0.004240
Class: Soluble

Ali
LogS: -3.07
Solubility(mg/ml): 0.203000
Solubility(mol/l): 0.000843
Class: Soluble

SilicosIT
LogS: -3.40
Solubility(mg/ml): 0.095700
Solubility(mol/l): 0.000398
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.44
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.41
37720605

[NH3+]CCc1ccccc1OCc1nnc(n1C)C
Physiochemical Properties
Formula: C13H19N4O
Mol.Weight: 247.32
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 70.97
TPSA: 67.58

Lipophilicity
ILOGP: 1.86
XLOGP3: 0.65
WLOGP: 0.33

MLOGP:-2.55
Silicos ITLogP: 1.75
Consensus LogP:0.41

Water solubility
ESOL
LogS: -1.91
Solubility(mg/ml): 3.080000
Solubility(mol/l): 0.012400
Class: Very soluble

Ali
LogS: -1.64
Solubility(mg/ml): 5.600000
Solubility(mol/l): 0.022700
Class: Very soluble

SilicosIT
LogS: -3.93
Solubility(mg/ml): 0.029000
Solubility(mol/l): 0.000117
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.35
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: 2.39
16940013

NC(=O)[C@H]1CC(=C[C@H]([NH+]1C)Cc1ccccc1)C
Physiochemical Properties
Formula: C15H21N2O
Mol.Weight: 245.34
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 77.96
TPSA: 47.53

Lipophilicity
ILOGP: 2.18
XLOGP3: 1.84
WLOGP: -0.06

MLOGP:-1.80
Silicos ITLogP: 1.76
Consensus LogP:0.78

Water solubility
ESOL
LogS: -2.57
Solubility(mg/ml): 0.662000
Solubility(mol/l): 0.002700
Class: Soluble

Ali
LogS: -2.46
Solubility(mg/ml): 0.853000
Solubility(mol/l): 0.003480
Class: Soluble

SilicosIT
LogS: -3.19
Solubility(mg/ml): 0.160000
Solubility(mol/l): 0.000650
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: -6.49
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: 3.61
37622778

COc1ccccc1NC(=O)[C@@H](CC(=O)N)[NH3+]
Physiochemical Properties
Formula: C11H16N3O3
Mol.Weight: 238.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 63.73
TPSA: 109.06

Lipophilicity
ILOGP: 1.43
XLOGP3: -0.96
WLOGP: -1.07

MLOGP:-4.03
Silicos ITLogP: -0.15
Consensus LogP:-0.96

Water solubility
ESOL
LogS: -0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.264000
Class: Very soluble

Ali
LogS: -0.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.143000
Class: Very soluble

SilicosIT
LogS: -2.22
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.006070
Class: 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: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30
57520869

[NH3+]C[C@@H](c1ccccc1)CC(=O)N1CCCC1
Physiochemical Properties
Formula: C14H21N2O
Mol.Weight: 233.33
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 73.92
TPSA: 47.95

Lipophilicity
ILOGP: 2.37
XLOGP3: 0.95
WLOGP: 0.64

MLOGP:-1.97
Silicos ITLogP: 2.20
Consensus LogP:0.84

Water solubility
ESOL
LogS: -1.82
Solubility(mg/ml): 3.560000
Solubility(mol/l): 0.015300
Class: Very soluble

Ali
LogS: -1.54
Solubility(mg/ml): 6.670000
Solubility(mol/l): 0.028600
Class: Very soluble

SilicosIT
LogS: -3.30
Solubility(mg/ml): 0.117000
Solubility(mol/l): 0.000504
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: 2.06
19433863

O=C([C@@H]([NH3+])C)Nc1ccccc1C(=O)NC1CC1
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 70.02
TPSA: 85.84

Lipophilicity
ILOGP: 1.58
XLOGP3: 0.97
WLOGP: -0.11

MLOGP:-3.06
Silicos ITLogP: 0.90
Consensus LogP:0.06

Water solubility
ESOL
LogS: -1.84
Solubility(mg/ml): 3.580000
Solubility(mol/l): 0.014400
Class: Very soluble

Ali
LogS: -2.36
Solubility(mg/ml): 1.080000
Solubility(mol/l): 0.004360
Class: Soluble

SilicosIT
LogS: -3.08
Solubility(mg/ml): 0.207000
Solubility(mol/l): 0.000832
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.13
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
20194721

CC[C@@H]([NH2+]Cc1c(O)ccc2c1cccc2)CO
Physiochemical Properties
Formula: C15H20NO2
Mol.Weight: 246.32
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 75.39
TPSA: 57.07

Lipophilicity
ILOGP: 2.53
XLOGP3: 3.01
WLOGP: 1.23

MLOGP:-1.59
Silicos ITLogP: 2.81
Consensus LogP:1.60

Water solubility
ESOL
LogS: -3.34
Solubility(mg/ml): 0.111000
Solubility(mol/l): 0.000452
Class: Soluble

Ali
LogS: -3.87
Solubility(mg/ml): 0.033000
Solubility(mol/l): 0.000134
Class: Soluble

SilicosIT
LogS: -4.63
Solubility(mg/ml): 0.005760
Solubility(mol/l): 0.000023
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: -5.67
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: 1.93
37014117

C[C@H]([NH3+])C(=O)Nc1cc(ccc1Cl)C(=O)N
Physiochemical Properties
Formula: C10H13ClN3O2
Mol.Weight: 242.68
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 62.63
TPSA: 99.83

Lipophilicity
ILOGP: 1.87
XLOGP3: -0.07
WLOGP: -0.18

MLOGP:-2.95
Silicos ITLogP: 0.58
Consensus LogP:-0.15

Water solubility
ESOL
LogS: -1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.048500
Class: Very soluble

Ali
LogS: -1.57
Solubility(mg/ml): 6.460000
Solubility(mol/l): 0.026600
Class: Very soluble

SilicosIT
LogS: -2.69
Solubility(mg/ml): 0.499000
Solubility(mol/l): 0.002060
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.83
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: 2.25
37535388

C[NH2+][C@@H](c1cccc(c1)F)Cc1ccccn1
Physiochemical Properties
Formula: C14H16FN2
Mol.Weight: 231.29
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 67.32
TPSA: 29.50

Lipophilicity
ILOGP: 2.53
XLOGP3: 2.35
WLOGP: 1.79

MLOGP:-1.27
Silicos ITLogP: 3.48
Consensus LogP:1.78

Water solubility
ESOL
LogS: -3.01
Solubility(mg/ml): 0.225000
Solubility(mol/l): 0.000971
Class: Soluble

Ali
LogS: -2.61
Solubility(mg/ml): 0.569000
Solubility(mol/l): 0.002460
Class: Soluble

SilicosIT
LogS: -5.72
Solubility(mg/ml): 0.000441
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.04
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
37481747

[NH3+][C@@H](C(=O)Nc1ccc(cc1)Cl)CC(=O)N
Physiochemical Properties
Formula: C10H13ClN3O2
Mol.Weight: 242.68
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 62.25
TPSA: 99.83

Lipophilicity
ILOGP: 0.97
XLOGP3: -0.30
WLOGP: -0.43

MLOGP:-3.22
Silicos ITLogP: 0.45
Consensus LogP:-0.50

Water solubility
ESOL
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.078900
Class: Very soluble

Ali
LogS: -1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.046100
Class: Very soluble

SilicosIT
LogS: -2.71
Solubility(mg/ml): 0.479000
Solubility(mol/l): 0.001970
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.99
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09
72099802

C[C@@H](CNc1[nH+]c2c(n1CC(=O)N)cccc2)O
Physiochemical Properties
Formula: C12H17N4O2
Mol.Weight: 249.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 4
MR: 69.69
TPSA: 94.42

Lipophilicity
ILOGP: 1.15
XLOGP3: 0.55
WLOGP: -0.46

MLOGP:0.13
Silicos ITLogP: 0.04
Consensus LogP:0.28

Water solubility
ESOL
LogS: -1.77
Solubility(mg/ml): 4.210000
Solubility(mol/l): 0.016900
Class: Very soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.960000
Solubility(mol/l): 0.007860
Class: Soluble

SilicosIT
LogS: -2.40
Solubility(mg/ml): 0.986000
Solubility(mol/l): 0.003950
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.43
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.87
37869826

CN[C@@H](c1cc(Cl)cc(c1)Cl)C(=O)N
Physiochemical Properties
Formula: C9H10Cl2N2O
Mol.Weight: 233.09
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 56.75
TPSA: 55.12

Lipophilicity
ILOGP: 1.72
XLOGP3: 1.69
WLOGP: 1.41

MLOGP:1.83
Silicos ITLogP: 2.00
Consensus LogP:1.73

Water solubility
ESOL
LogS: -2.47
Solubility(mg/ml): 0.792000
Solubility(mol/l): 0.003400
Class: Soluble

Ali
LogS: -2.46
Solubility(mg/ml): 0.804000
Solubility(mol/l): 0.003450
Class: Soluble

SilicosIT
LogS: -3.71
Solubility(mg/ml): 0.045000
Solubility(mol/l): 0.000193
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: -6.52
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: 2.00
82608735

O=C([C@@H]1CCC[NH2+]1)NCc1c[nH]c2c1cccc2
Physiochemical Properties
Formula: C14H18N3O
Mol.Weight: 244.31
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 75.87
TPSA: 61.50

Lipophilicity
ILOGP: 1.86
XLOGP3: 1.29
WLOGP: -0.02

MLOGP:-2.72
Silicos ITLogP: 2.46
Consensus LogP:0.57

Water solubility
ESOL
LogS: -2.27
Solubility(mg/ml): 1.300000
Solubility(mol/l): 0.005330
Class: Soluble

Ali
LogS: -2.18
Solubility(mg/ml): 1.610000
Solubility(mol/l): 0.006590
Class: Soluble

SilicosIT
LogS: -4.62
Solubility(mg/ml): 0.005790
Solubility(mol/l): 0.000024
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 2.26
83363681

C[C@H](CNC(=O)[C@H](c1cc(C)cc(c1)C)N)O
Physiochemical Properties
Formula: C13H20N2O2
Mol.Weight: 236.31
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 67.44
TPSA: 75.35

Lipophilicity
ILOGP: 2.46
XLOGP3: 0.80
WLOGP: 0.48

MLOGP:0.99
Silicos ITLogP: 1.69
Consensus LogP:1.28

Water solubility
ESOL
LogS: -1.74
Solubility(mg/ml): 4.300000
Solubility(mol/l): 0.018200
Class: Very soluble

Ali
LogS: -1.96
Solubility(mg/ml): 2.570000
Solubility(mol/l): 0.010900
Class: Very soluble

SilicosIT
LogS: -3.13
Solubility(mg/ml): 0.173000
Solubility(mol/l): 0.000733
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.17
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.54
9190225

COCCCn1c(=O)[nH]c(=O)c(c1O)C(=O)C
Physiochemical Properties
Formula: C10H14N2O5
Mol.Weight: 242.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 60.31
TPSA: 101.39

Lipophilicity
ILOGP: 1.57
XLOGP3: -0.28
WLOGP: -0.52

MLOGP:-0.56
Silicos ITLogP: 1.04
Consensus LogP:0.25

Water solubility
ESOL
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.080100
Class: Very soluble

Ali
LogS: -1.39
Solubility(mg/ml): 9.870000
Solubility(mol/l): 0.040800
Class: Very soluble

SilicosIT
LogS: -1.75
Solubility(mg/ml): 4.290000
Solubility(mol/l): 0.017700
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 2.37
20182620

[NH3+]C[C@@H]1CCCN1C(=O)Cc1ccccc1
Physiochemical Properties
Formula: C13H19N2O
Mol.Weight: 219.30
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 69.11
TPSA: 47.95

Lipophilicity
ILOGP: 2.24
XLOGP3: 0.93
WLOGP: 0.08

MLOGP:-2.23
Silicos ITLogP: 1.72
Consensus LogP:0.55

Water solubility
ESOL
LogS: -1.80
Solubility(mg/ml): 3.480000
Solubility(mol/l): 0.015900
Class: Very soluble

Ali
LogS: -1.52
Solubility(mg/ml): 6.570000
Solubility(mol/l): 0.030000
Class: Very soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.210000
Solubility(mol/l): 0.000957
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: -6.98
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: 2.00
42899584

[NH3+]C[C@@H](n1ncc(c1)Cl)c1ccccc1
Physiochemical Properties
Formula: C11H13ClN3
Mol.Weight: 222.69
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 61.76
TPSA: 45.46

Lipophilicity
ILOGP: 2.29
XLOGP3: 1.55
WLOGP: 1.37

MLOGP:-1.96
Silicos ITLogP: 1.76
Consensus LogP:1.00

Water solubility
ESOL
LogS: -2.54
Solubility(mg/ml): 0.639000
Solubility(mol/l): 0.002870
Class: Soluble

Ali
LogS: -2.11
Solubility(mg/ml): 1.710000
Solubility(mol/l): 0.007690
Class: Soluble

SilicosIT
LogS: -3.65
Solubility(mg/ml): 0.050400
Solubility(mol/l): 0.000226
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: -6.56
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: 2.32
83367915

C[C@H](CNC(=O)[C@H](c1cc(O)ccc1O)N)O
Physiochemical Properties
Formula: C11H16N2O4
Mol.Weight: 240.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 5
MR: 61.55
TPSA: 115.81

Lipophilicity
ILOGP: 0.93
XLOGP3: -0.08
WLOGP: -0.73

MLOGP:-0.67
Silicos ITLogP: -0.25
Consensus LogP:-0.16

Water solubility
ESOL
LogS: -1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.061600
Class: Very soluble

Ali
LogS: -1.90
Solubility(mg/ml): 3.020000
Solubility(mol/l): 0.012600
Class: Very soluble

SilicosIT
LogS: -1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.061700
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.82
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.61
75413009

OCC[NH2+]CC(=O)Nc1ccc(cc1C)Cl
Physiochemical Properties
Formula: C11H16ClN2O2
Mol.Weight: 243.71
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 65.57
TPSA: 65.94

Lipophilicity
ILOGP: 2.12
XLOGP3: 0.88
WLOGP: -0.05

MLOGP:-2.43
Silicos ITLogP: 1.86
Consensus LogP:0.48

Water solubility
ESOL
LogS: -1.79
Solubility(mg/ml): 3.980000
Solubility(mol/l): 0.016300
Class: Very soluble

Ali
LogS: -1.85
Solubility(mg/ml): 3.450000
Solubility(mol/l): 0.014200
Class: Very soluble

SilicosIT
LogS: -4.10
Solubility(mg/ml): 0.019400
Solubility(mol/l): 0.000080
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.16
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.79
76623738

COc1ccc(cc1)[C@@H](c1cccc(c1)C)C[NH3+]
Physiochemical Properties
Formula: C16H20NO
Mol.Weight: 242.34
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 76.13
TPSA: 36.87

Lipophilicity
ILOGP: 2.77
XLOGP3: 3.03
WLOGP: 2.38

MLOGP:-0.50
Silicos ITLogP: 3.72
Consensus LogP:2.28

Water solubility
ESOL
LogS: -3.48
Solubility(mg/ml): 0.080100
Solubility(mol/l): 0.000331
Class: Soluble

Ali
LogS: -3.47
Solubility(mg/ml): 0.082200
Solubility(mol/l): 0.000339
Class: Soluble

SilicosIT
LogS: -5.53
Solubility(mg/ml): 0.000715
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24
52013094

O=C(Nc1ccccc1)C[NH2+][C@@H]1CCCC[C@H]1O
Physiochemical Properties
Formula: C14H21N2O2
Mol.Weight: 249.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 72.70
TPSA: 65.94

Lipophilicity
ILOGP: 2.28
XLOGP3: 1.35
WLOGP: 0.30

MLOGP:-2.55
Silicos ITLogP: 1.36
Consensus LogP:0.55

Water solubility
ESOL
LogS: -2.15
Solubility(mg/ml): 1.750000
Solubility(mol/l): 0.007030
Class: Soluble

Ali
LogS: -2.34
Solubility(mg/ml): 1.150000
Solubility(mol/l): 0.004600
Class: Soluble

SilicosIT
LogS: -3.49
Solubility(mg/ml): 0.080500
Solubility(mol/l): 0.000323
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.86
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.63
19517144

CCCNC(=O)c1ccccc1NC(=O)C[NH3+]
Physiochemical Properties
Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 7
H-bond acceptors: 2
H-bond donors: 3
MR: 67.33
TPSA: 85.84

Lipophilicity
ILOGP: 1.51
XLOGP3: 1.62
WLOGP: -0.18

MLOGP:-2.94
Silicos ITLogP: 0.91
Consensus LogP:0.18

Water solubility
ESOL
LogS: -2.12
Solubility(mg/ml): 1.770000
Solubility(mol/l): 0.007500
Class: Soluble

Ali
LogS: -3.03
Solubility(mg/ml): 0.218000
Solubility(mol/l): 0.000923
Class: Soluble

SilicosIT
LogS: -3.65
Solubility(mg/ml): 0.053100
Solubility(mol/l): 0.000225
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.59
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.86
37823332

[NH3+][C@@H](C(=O)N(C[C@H](C#N)C)C)Cc1ccccc1
Physiochemical Properties
Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 1
MR: 71.87
TPSA: 71.74

Lipophilicity
ILOGP: 2.23
XLOGP3: 1.07
WLOGP: 0.46

MLOGP:-2.51
Silicos ITLogP: 1.51
Consensus LogP:0.55

Water solubility
ESOL
LogS: -1.89
Solubility(mg/ml): 3.160000
Solubility(mol/l): 0.012800
Class: Very soluble

Ali
LogS: -2.17
Solubility(mg/ml): 1.670000
Solubility(mol/l): 0.006790
Class: Soluble

SilicosIT
LogS: -3.10
Solubility(mg/ml): 0.197000
Solubility(mol/l): 0.000800
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.04
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.54
71209012

O=C([C@H](Cc1ccccc1)[NH3+])N[C@@H]1CCC[C@@H]1C
Physiochemical Properties
Formula: C15H23N2O
Mol.Weight: 247.36
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 74.72
TPSA: 56.74

Lipophilicity
ILOGP: 2.45
XLOGP3: 2.33
WLOGP: 1.14

MLOGP:-1.71
Silicos ITLogP: 2.23
Consensus LogP:1.29

Water solubility
ESOL
LogS: -2.76
Solubility(mg/ml): 0.432000
Solubility(mol/l): 0.001750
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.171000
Solubility(mol/l): 0.000691
Class: Soluble

SilicosIT
LogS: -3.81
Solubility(mg/ml): 0.038100
Solubility(mol/l): 0.000154
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: -6.15
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: 2.67
32014578

COc1ccc(cc1)[C@H](C[NH2+]C(C)(C)C)O
Physiochemical Properties
Formula: C13H22NO2
Mol.Weight: 224.32
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 67.19
TPSA: 46.07

Lipophilicity
ILOGP: 3.04
XLOGP3: 0.69
WLOGP: 0.77

MLOGP:-1.89
Silicos ITLogP: 2.23
Consensus LogP:0.97

Water solubility
ESOL
LogS: -1.61
Solubility(mg/ml): 5.470000
Solubility(mol/l): 0.024400
Class: Very soluble

Ali
LogS: -1.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.058300
Class: Very soluble

SilicosIT
LogS: -3.67
Solubility(mg/ml): 0.047600
Solubility(mol/l): 0.000212
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: -7.18
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.05
82343153

N[C@H](C(=O)c1cscn1)Cc1cccnc1
Physiochemical Properties
Formula: C11H11N3OS
Mol.Weight: 233.29
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 62.10
TPSA: 97.11

Lipophilicity
ILOGP: 1.86
XLOGP3: 0.98
WLOGP: 1.29

MLOGP:-0.57
Silicos ITLogP: 2.64
Consensus LogP:1.24

Water solubility
ESOL
LogS: -2.15
Solubility(mg/ml): 1.660000
Solubility(mol/l): 0.007100
Class: Soluble

Ali
LogS: -2.61
Solubility(mg/ml): 0.576000
Solubility(mol/l): 0.002470
Class: Soluble

SilicosIT
LogS: -3.49
Solubility(mg/ml): 0.075700
Solubility(mol/l): 0.000324
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.83
37819499

O=C(N1CCC[C@@H]1c1ccc[nH]1)[C@@H]1CCCC[NH2+]1
Physiochemical Properties
Formula: C14H22N3O
Mol.Weight: 248.34
Heavy atoms: 18
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 79.48
TPSA: 52.71

Lipophilicity
ILOGP: 2.42
XLOGP3: 1.05
WLOGP: -0.29

MLOGP:-2.78
Silicos ITLogP: 2.03
Consensus LogP:0.49

Water solubility
ESOL
LogS: -2.05
Solubility(mg/ml): 2.220000
Solubility(mol/l): 0.008940
Class: Soluble

Ali
LogS: -1.75
Solubility(mg/ml): 4.440000
Solubility(mol/l): 0.017900
Class: Very soluble

SilicosIT
LogS: -2.99
Solubility(mg/ml): 0.256000
Solubility(mol/l): 0.001030
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.07
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.00
37027674

O=C([C@H]([NH3+])C)Nc1ccccc1n1cncn1
Physiochemical Properties
Formula: C11H14N5O
Mol.Weight: 232.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 64.44
TPSA: 87.45

Lipophilicity
ILOGP: 1.69
XLOGP3: 0.33
WLOGP: -0.35

MLOGP:-3.33
Silicos ITLogP: -0.17
Consensus LogP:-0.37

Water solubility
ESOL
LogS: -1.70
Solubility(mg/ml): 4.610000
Solubility(mol/l): 0.019800
Class: Very soluble

Ali
LogS: -1.73
Solubility(mg/ml): 4.320000
Solubility(mol/l): 0.018600
Class: Very soluble

SilicosIT
LogS: -2.64
Solubility(mg/ml): 0.533000
Solubility(mol/l): 0.002300
Class: 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: 2.57
32012206

COc1ccc(cc1)[C@H](C[NH2+]C(C)C)O
Physiochemical Properties
Formula: C12H20NO2
Mol.Weight: 210.29
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 62.35
TPSA: 46.07

Lipophilicity
ILOGP: 2.63
XLOGP3: 1.42
WLOGP: 0.38

MLOGP:-2.16
Silicos ITLogP: 1.99
Consensus LogP:0.85

Water solubility
ESOL
LogS: -2.00
Solubility(mg/ml): 2.080000
Solubility(mol/l): 0.009900
Class: Soluble

Ali
LogS: -1.99
Solubility(mg/ml): 2.140000
Solubility(mol/l): 0.010200
Class: Very soluble

SilicosIT
LogS: -3.28
Solubility(mg/ml): 0.109000
Solubility(mol/l): 0.000520
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.57
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.95
62171240

C=CC[NH+]([C@@H]1COc2c([C@@H]1O)cccc2)CC=C
Physiochemical Properties
Formula: C15H20NO2
Mol.Weight: 246.32
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 73.80
TPSA: 33.90

Lipophilicity
ILOGP: 2.89
XLOGP3: 2.21
WLOGP: 0.41

MLOGP:-1.94
Silicos ITLogP: 2.39
Consensus LogP:1.19

Water solubility
ESOL
LogS: -2.68
Solubility(mg/ml): 0.519000
Solubility(mol/l): 0.002110
Class: Soluble

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

SilicosIT
LogS: -2.98
Solubility(mg/ml): 0.260000
Solubility(mol/l): 0.001060
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: -6.23
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: 3.22
83374236

CC([C@@H](C(=O)NCc1c[nH]c2c1cccc2)[NH3+])C
Physiochemical Properties
Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 3
MR: 74.27
TPSA: 72.53

Lipophilicity
ILOGP: 1.90
XLOGP3: 1.52
WLOGP: 0.90

MLOGP:-2.72
Silicos ITLogP: 2.30
Consensus LogP:0.78

Water solubility
ESOL
LogS: -2.36
Solubility(mg/ml): 1.060000
Solubility(mol/l): 0.004320
Class: Soluble

Ali
LogS: -2.65
Solubility(mg/ml): 0.549000
Solubility(mol/l): 0.002230
Class: Soluble

SilicosIT
LogS: -4.21
Solubility(mg/ml): 0.015300
Solubility(mol/l): 0.000062
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: -6.72
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.23
37468406

C[NH2+][C@@H](c1ccccc1)Cc1ccccn1
Physiochemical Properties
Formula: C14H17N2
Mol.Weight: 213.30
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 67.36
TPSA: 29.50

Lipophilicity
ILOGP: 2.52
XLOGP3: 2.25
WLOGP: 1.23

MLOGP:-1.66
Silicos ITLogP: 3.08
Consensus LogP:1.48

Water solubility
ESOL
LogS: -2.87
Solubility(mg/ml): 0.287000
Solubility(mol/l): 0.001350
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.666000
Solubility(mol/l): 0.003120
Class: Soluble

SilicosIT
LogS: -5.44
Solubility(mg/ml): 0.000774
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.00
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: 2.39
37768688

CCOc1ccc(cc1NC(=O)C[NH3+])Cl
Physiochemical Properties
Formula: C10H14ClN2O2
Mol.Weight: 229.68
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 61.03
TPSA: 65.97

Lipophilicity
ILOGP: 2.01
XLOGP3: 1.27
WLOGP: 0.73

MLOGP:-2.44
Silicos ITLogP: 1.57
Consensus LogP:0.63

Water solubility
ESOL
LogS: -2.03
Solubility(mg/ml): 2.140000
Solubility(mol/l): 0.009330
Class: Soluble

Ali
LogS: -2.25
Solubility(mg/ml): 1.280000
Solubility(mol/l): 0.005570
Class: Soluble

SilicosIT
LogS: -3.60
Solubility(mg/ml): 0.057700
Solubility(mol/l): 0.000251
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: -6.80
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: 1.86
38051008

[NH3+][C@@H]1CCCC[C@@H]1Nc1[nH+]ncc2c1cccc2
Physiochemical Properties
Formula: C14H20N4
Mol.Weight: 244.34
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.43
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 3
MR: 75.62
TPSA: 66.70

Lipophilicity
ILOGP: 2.16
XLOGP3: 2.14
WLOGP: 0.82

MLOGP:-1.60
Silicos ITLogP: 1.62
Consensus LogP:1.03

Water solubility
ESOL
LogS: -2.98
Solubility(mg/ml): 0.255000
Solubility(mol/l): 0.001040
Class: Soluble

Ali
LogS: -3.17
Solubility(mg/ml): 0.164000
Solubility(mol/l): 0.000672
Class: Soluble

SilicosIT
LogS: -4.23
Solubility(mg/ml): 0.014300
Solubility(mol/l): 0.000059
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.27
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: 3.05
39189507

[NH3+]Cc1ccc(cc1[C@@H](c1ccccc1)O)Cl
Physiochemical Properties
Formula: C14H15ClNO
Mol.Weight: 248.73
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 71.00
TPSA: 47.87

Lipophilicity
ILOGP: 2.33
XLOGP3: 2.22
WLOGP: 1.69

MLOGP:-0.75
Silicos ITLogP: 3.33
Consensus LogP:1.76

Water solubility
ESOL
LogS: -3.11
Solubility(mg/ml): 0.195000
Solubility(mol/l): 0.000785
Class: Soluble

Ali
LogS: -2.86
Solubility(mg/ml): 0.343000
Solubility(mol/l): 0.001380
Class: Soluble

SilicosIT
LogS: -5.05
Solubility(mg/ml): 0.002190
Solubility(mol/l): 0.000009
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: -6.24
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: 2.57
35452501

[NH3+][C@H](c1nnc2n1ccnc2)Cc1ccccc1
Physiochemical Properties
Formula: C13H14N5
Mol.Weight: 240.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 69.01
TPSA: 70.72

Lipophilicity
ILOGP: 1.69
XLOGP3: 0.99
WLOGP: 0.33

MLOGP:-2.75
Silicos ITLogP: 1.04
Consensus LogP:0.26

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 1.020000
Solubility(mol/l): 0.004240
Class: Soluble

Ali
LogS: -2.06
Solubility(mg/ml): 2.080000
Solubility(mol/l): 0.008640
Class: Soluble

SilicosIT
LogS: -3.96
Solubility(mg/ml): 0.026400
Solubility(mol/l): 0.000110
Class: 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: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.19
90623465

O=C([C@@H]([C@H]1CNc2c1cccc2)N)OC(C)(C)C
Physiochemical Properties
Formula: C14H20N2O2
Mol.Weight: 248.32
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 74.41
TPSA: 64.35

Lipophilicity
ILOGP: 2.35
XLOGP3: 1.73
WLOGP: 1.29

MLOGP:1.54
Silicos ITLogP: 1.69
Consensus LogP:1.72

Water solubility
ESOL
LogS: -2.45
Solubility(mg/ml): 0.877000
Solubility(mol/l): 0.003530
Class: Soluble

Ali
LogS: -2.70
Solubility(mg/ml): 0.498000
Solubility(mol/l): 0.002010
Class: Soluble

SilicosIT
LogS: -3.36
Solubility(mg/ml): 0.107000
Solubility(mol/l): 0.000433
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: -6.59
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: 2.87
69679624

CC[C@H]([C@@H]1CCC[NH+]1CC(=O)N)c1ccccc1
Physiochemical Properties
Formula: C15H23N2O
Mol.Weight: 247.36
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 78.43
TPSA: 47.53

Lipophilicity
ILOGP: 2.26
XLOGP3: 2.40
WLOGP: 0.33

MLOGP:-1.71
Silicos ITLogP: 2.29
Consensus LogP:1.11

Water solubility
ESOL
LogS: -2.80
Solubility(mg/ml): 0.390000
Solubility(mol/l): 0.001580
Class: Soluble

Ali
LogS: -3.04
Solubility(mg/ml): 0.226000
Solubility(mol/l): 0.000912
Class: Soluble

SilicosIT
LogS: -3.45
Solubility(mg/ml): 0.087200
Solubility(mol/l): 0.000352
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: -6.10
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: 2.56
19784777

COc1ccc(cc1)[C@H](C[NH+](C)C)O
Physiochemical Properties
Formula: C11H18NO2
Mol.Weight: 196.27
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 57.64
TPSA: 33.90

Lipophilicity
ILOGP: 2.53
XLOGP3: 1.51
WLOGP: -0.45

MLOGP:-2.44
Silicos ITLogP: 1.34
Consensus LogP:0.50

Water solubility
ESOL
LogS: -2.06
Solubility(mg/ml): 1.700000
Solubility(mol/l): 0.008680
Class: Soluble

Ali
LogS: -1.83
Solubility(mg/ml): 2.900000
Solubility(mol/l): 0.014800
Class: Very soluble

SilicosIT
LogS: -2.52
Solubility(mg/ml): 0.595000
Solubility(mol/l): 0.003030
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.43
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.78
36896135

[NH3+][C@@H](c1nnc2n1CCC2)Cc1ccccc1
Physiochemical Properties
Formula: C13H17N4
Mol.Weight: 229.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 67.17
TPSA: 58.35

Lipophilicity
ILOGP: 1.64
XLOGP3: 0.67
WLOGP: 0.43

MLOGP:-1.99
Silicos ITLogP: 1.74
Consensus LogP:0.50

Water solubility
ESOL
LogS: -1.96
Solubility(mg/ml): 2.490000
Solubility(mol/l): 0.010800
Class: Very soluble

Ali
LogS: -1.47
Solubility(mg/ml): 7.740000
Solubility(mol/l): 0.033700
Class: Very soluble

SilicosIT
LogS: -3.49
Solubility(mg/ml): 0.074900
Solubility(mol/l): 0.000327
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.22
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: 3.19
37016290

O=C([C@H]([NH3+])C)Nc1cccc(c1)n1cnnn1
Physiochemical Properties
Formula: C10H13N6O
Mol.Weight: 233.25
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 62.24
TPSA: 100.34

Lipophilicity
ILOGP: 1.35
XLOGP3: -0.24
WLOGP: -0.96

MLOGP:-3.20
Silicos ITLogP: -0.69
Consensus LogP:-0.75

Water solubility
ESOL
LogS: -1.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.044700
Class: Very soluble

Ali
LogS: -1.41
Solubility(mg/ml): 9.090000
Solubility(mol/l): 0.039000
Class: Very soluble

SilicosIT
LogS: -2.27
Solubility(mg/ml): 1.260000
Solubility(mol/l): 0.005410
Class: 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: 2.71
37626224

NC(=O)C[C@@H](C(=O)N[C@@H](c1cccnc1)C)[NH3+]
Physiochemical Properties
Formula: C11H17N4O2
Mol.Weight: 237.28
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 63.11
TPSA: 112.72

Lipophilicity
ILOGP: 0.87
XLOGP3: -1.66
WLOGP: -1.58

MLOGP:-4.96
Silicos ITLogP: -0.16
Consensus LogP:-1.50

Water solubility
ESOL
LogS: -0.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.740000
Class: Very soluble

Ali
LogS: -0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.637000
Class: Very soluble

SilicosIT
LogS: -2.15
Solubility(mg/ml): 1.670000
Solubility(mol/l): 0.007050
Class: 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: 2.55
71714309

OCC[NH2+][C@@H]([C@@H](c1cc(F)ccc1F)O)C
Physiochemical Properties
Formula: C11H16F2NO2
Mol.Weight: 232.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 56.93
TPSA: 57.07

Lipophilicity
ILOGP: 2.00
XLOGP3: 0.59
WLOGP: 0.46

MLOGP:-1.89
Silicos ITLogP: 2.22
Consensus LogP:0.68

Water solubility
ESOL
LogS: -1.60
Solubility(mg/ml): 5.850000
Solubility(mol/l): 0.025200
Class: Very soluble

Ali
LogS: -1.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.043500
Class: Very soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.161000
Solubility(mol/l): 0.000693
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.30
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.78
96987454

Oc1cccc(c1)C[C@@H](C(=O)c1ccccn1)N
Physiochemical Properties
Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 68.46
TPSA: 76.21

Lipophilicity
ILOGP: 1.97
XLOGP3: 1.60
WLOGP: 1.54

MLOGP:0.48
Silicos ITLogP: 2.05
Consensus LogP:1.53

Water solubility
ESOL
LogS: -2.58
Solubility(mg/ml): 0.638000
Solubility(mol/l): 0.002630
Class: Soluble

Ali
LogS: -2.81
Solubility(mg/ml): 0.374000
Solubility(mol/l): 0.001540
Class: Soluble

SilicosIT
LogS: -4.02
Solubility(mg/ml): 0.023400
Solubility(mol/l): 0.000096
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: -6.64
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: 2.37
19784768

C[NH+](C[C@@H](c1ccccc1F)O)C
Physiochemical Properties
Formula: C10H15FNO
Mol.Weight: 184.23
Heavy atoms: 13
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 51.10
TPSA: 24.67

Lipophilicity
ILOGP: 2.06
XLOGP3: 1.21
WLOGP: 0.10

MLOGP:-1.71
Silicos ITLogP: 1.72
Consensus LogP:0.68

Water solubility
ESOL
LogS: -1.89
Solubility(mg/ml): 2.380000
Solubility(mol/l): 0.012900
Class: Very soluble

Ali
LogS: -1.32
Solubility(mg/ml): 8.720000
Solubility(mol/l): 0.047300
Class: Very soluble

SilicosIT
LogS: -2.67
Solubility(mg/ml): 0.398000
Solubility(mol/l): 0.002160
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.56
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97
36871230

CC[C@@H](C(=O)Nc1ccc(c(c1)Cl)Cl)[NH3+]
Physiochemical Properties
Formula: C10H13Cl2N2O
Mol.Weight: 248.13
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 64.35
TPSA: 56.74

Lipophilicity
ILOGP: 2.11
XLOGP3: 2.73
WLOGP: 1.76

MLOGP:-1.31
Silicos ITLogP: 2.37
Consensus LogP:1.53

Water solubility
ESOL
LogS: -3.13
Solubility(mg/ml): 0.184000
Solubility(mol/l): 0.000741
Class: Soluble

Ali
LogS: -3.58
Solubility(mg/ml): 0.065900
Solubility(mol/l): 0.000266
Class: Soluble

SilicosIT
LogS: -4.12
Solubility(mg/ml): 0.019000
Solubility(mol/l): 0.000076
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.88
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: 2.03
37477083

CC([NH2+]CC(=O)Nc1ccncc1)C
Physiochemical Properties
Formula: C10H16N3O
Mol.Weight: 194.25
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 57.03
TPSA: 58.60

Lipophilicity
ILOGP: 1.61
XLOGP3: 0.43
WLOGP: -0.20

MLOGP:-3.66
Silicos ITLogP: 0.95
Consensus LogP:-0.17

Water solubility
ESOL
LogS: -1.30
Solubility(mg/ml): 9.680000
Solubility(mol/l): 0.049800
Class: Very soluble

Ali
LogS: -1.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.059200
Class: Very soluble

SilicosIT
LogS: -3.31
Solubility(mg/ml): 0.095600
Solubility(mol/l): 0.000492
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.18
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.57
19969748

CC[C@H]([C@H](c1ccc(s1)C)[NH3+])c1ccccc1
Physiochemical Properties
Formula: C15H20NS
Mol.Weight: 246.39
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 0
H-bond donors: 1
MR: 77.12
TPSA: 55.88

Lipophilicity
ILOGP: 2.87
XLOGP3: 3.57
WLOGP: 3.21

MLOGP:-0.44
Silicos ITLogP: 4.88
Consensus LogP:2.82

Water solubility
ESOL
LogS: -3.83
Solubility(mg/ml): 0.036300
Solubility(mol/l): 0.000147
Class: Soluble

Ali
LogS: -4.43
Solubility(mg/ml): 0.009170
Solubility(mol/l): 0.000037
Class: Moderately soluble

SilicosIT
LogS: -5.11
Solubility(mg/ml): 0.001930
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -5.27
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 3.23
55028322

CCC[NH2+]C[C@@]1(O)CCc2c1cccc2
Physiochemical Properties
Formula: C13H20NO
Mol.Weight: 206.30
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 63.40
TPSA: 36.84

Lipophilicity
ILOGP: 2.79
XLOGP3: 1.75
WLOGP: 0.69

MLOGP:-1.67
Silicos ITLogP: 2.86
Consensus LogP:1.28

Water solubility
ESOL
LogS: -2.25
Solubility(mg/ml): 1.150000
Solubility(mol/l): 0.005580
Class: Soluble

Ali
LogS: -2.14
Solubility(mg/ml): 1.490000
Solubility(mol/l): 0.007230
Class: Soluble

SilicosIT
LogS: -4.30
Solubility(mg/ml): 0.010300
Solubility(mol/l): 0.000050
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: -6.32
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: 2.33
83376964

C[C@H](CNC(=O)[C@H](c1cccc2c1[nH]cc2)N)O
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 4
MR: 69.36
TPSA: 91.14

Lipophilicity
ILOGP: 1.40
XLOGP3: 0.20
WLOGP: 0.34

MLOGP:-0.13
Silicos ITLogP: 1.32
Consensus LogP:0.63

Water solubility
ESOL
LogS: -1.54
Solubility(mg/ml): 7.140000
Solubility(mol/l): 0.028900
Class: Very soluble

Ali
LogS: -1.67
Solubility(mg/ml): 5.250000
Solubility(mol/l): 0.021200
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.67
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
19904331

COC[C@H]([NH2+]Cc1ccc(cc1)Cl)C
Physiochemical Properties
Formula: C11H17ClNO
Mol.Weight: 214.71
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 60.79
TPSA: 25.84

Lipophilicity
ILOGP: 2.92
XLOGP3: 2.20
WLOGP: 1.29

MLOGP:-1.28
Silicos ITLogP: 2.90
Consensus LogP:1.61

Water solubility
ESOL
LogS: -2.54
Solubility(mg/ml): 0.613000
Solubility(mol/l): 0.002860
Class: Soluble

Ali
LogS: -2.38
Solubility(mg/ml): 0.902000
Solubility(mol/l): 0.004200
Class: Soluble

SilicosIT
LogS: -4.45
Solubility(mg/ml): 0.007710
Solubility(mol/l): 0.000036
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: -6.05
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: 1.86
37032824

O=C([C@H]([NH3+])C)Nc1ccccc1c1cccs1
Physiochemical Properties
Formula: C13H15N2OS
Mol.Weight: 247.34
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 72.84
TPSA: 84.98

Lipophilicity
ILOGP: 2.15
XLOGP3: 1.93
WLOGP: 1.79

MLOGP:-2.17
Silicos ITLogP: 3.06
Consensus LogP:1.35

Water solubility
ESOL
LogS: -2.80
Solubility(mg/ml): 0.388000
Solubility(mol/l): 0.001570
Class: Soluble

Ali
LogS: -3.34
Solubility(mg/ml): 0.113000
Solubility(mol/l): 0.000459
Class: Soluble

SilicosIT
LogS: -4.27
Solubility(mg/ml): 0.013400
Solubility(mol/l): 0.000054
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: -6.44
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.79
19410536

CNC(=O)c1ccccc1NC(=O)[C@@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 73.74
TPSA: 74.81

Lipophilicity
ILOGP: 2.18
XLOGP3: 1.05
WLOGP: -0.86

MLOGP:-3.06
Silicos ITLogP: 1.11
Consensus LogP:0.09

Water solubility
ESOL
LogS: -1.96
Solubility(mg/ml): 2.740000
Solubility(mol/l): 0.011000
Class: Very soluble

Ali
LogS: -2.21
Solubility(mg/ml): 1.520000
Solubility(mol/l): 0.006140
Class: Soluble

SilicosIT
LogS: -3.72
Solubility(mg/ml): 0.047200
Solubility(mol/l): 0.000190
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.07
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.45
71523046

COc1ccc(cc1)[C@H]([C@H]([NH2+]C1CC1)C)O
Physiochemical Properties
Formula: C13H20NO2
Mol.Weight: 222.30
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 65.04
TPSA: 46.07

Lipophilicity
ILOGP: 2.73
XLOGP3: 1.60
WLOGP: 0.46

MLOGP:-2.28
Silicos ITLogP: 2.19
Consensus LogP:0.94

Water solubility
ESOL
LogS: -2.17
Solubility(mg/ml): 1.490000
Solubility(mol/l): 0.006700
Class: Soluble

Ali
LogS: -2.18
Solubility(mg/ml): 1.470000
Solubility(mol/l): 0.006620
Class: Soluble

SilicosIT
LogS: -3.09
Solubility(mg/ml): 0.179000
Solubility(mol/l): 0.000807
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: -6.52
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: 2.37
52097054

C#CCNC[C@@](c1ccccc1)(O)C
Physiochemical Properties
Formula: C12H15NO
Mol.Weight: 189.25
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 57.45
TPSA: 32.26

Lipophilicity
ILOGP: 2.30
XLOGP3: 0.94
WLOGP: 1.09

MLOGP:2.05
Silicos ITLogP: 2.15
Consensus LogP:1.71

Water solubility
ESOL
LogS: -1.66
Solubility(mg/ml): 4.150000
Solubility(mol/l): 0.021900
Class: Very soluble

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

SilicosIT
LogS: -3.20
Solubility(mg/ml): 0.118000
Solubility(mol/l): 0.000625
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: -6.79
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.11
82735001

C[NH2+]CCn1ccnc1Cc1ccccc1N
Physiochemical Properties
Formula: C13H19N4
Mol.Weight: 231.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 71.02
TPSA: 60.45

Lipophilicity
ILOGP: 1.92
XLOGP3: 0.79
WLOGP: 0.26

MLOGP:-2.94
Silicos ITLogP: 1.48
Consensus LogP:0.30

Water solubility
ESOL
LogS: -1.92
Solubility(mg/ml): 2.780000
Solubility(mol/l): 0.012000
Class: Very soluble

Ali
LogS: -1.64
Solubility(mg/ml): 5.290000
Solubility(mol/l): 0.022900
Class: Very soluble

SilicosIT
LogS: -4.23
Solubility(mg/ml): 0.013700
Solubility(mol/l): 0.000059
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.15
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.26
20429183

Clc1ccc(cc1)[C@@H](Cc1ccccn1)[NH3+]
Physiochemical Properties
Formula: C13H14ClN2
Mol.Weight: 233.72
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 67.47
TPSA: 40.53

Lipophilicity
ILOGP: 2.33
XLOGP3: 2.36
WLOGP: 1.94

MLOGP:-1.40
Silicos ITLogP: 3.28
Consensus LogP:1.70

Water solubility
ESOL
LogS: -3.13
Solubility(mg/ml): 0.172000
Solubility(mol/l): 0.000736
Class: Soluble

Ali
LogS: -2.85
Solubility(mg/ml): 0.329000
Solubility(mol/l): 0.001410
Class: Soluble

SilicosIT
LogS: -5.26
Solubility(mg/ml): 0.001290
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.05
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: 2.44
37769582

O[C@@H]1C[NH2+][C@@H](C1)C(=O)Nc1cccc2c1cn[nH]2
Physiochemical Properties
Formula: C12H15N4O2
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 4
MR: 71.55
TPSA: 94.62

Lipophilicity
ILOGP: 1.03
XLOGP3: -0.12
WLOGP: -1.37

MLOGP:-3.82
Silicos ITLogP: 0.65
Consensus LogP:-0.73

Water solubility
ESOL
LogS: -1.47
Solubility(mg/ml): 8.390000
Solubility(mol/l): 0.033900
Class: Very soluble

Ali
LogS: -1.41
Solubility(mg/ml): 9.540000
Solubility(mol/l): 0.038600
Class: Very soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.224000
Solubility(mol/l): 0.000908
Class: 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: 2.75
42903272

Fc1ccc(cc1)O[C@H](c1ccccc1)[C@H]([NH3+])C
Physiochemical Properties
Formula: C15H17FNO
Mol.Weight: 246.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 70.96
TPSA: 36.87

Lipophilicity
ILOGP: 2.93
XLOGP3: 3.01
WLOGP: 2.67

MLOGP:-0.35
Silicos ITLogP: 3.32
Consensus LogP:2.32

Water solubility
ESOL
LogS: -3.49
Solubility(mg/ml): 0.079200
Solubility(mol/l): 0.000322
Class: Soluble

Ali
LogS: -3.45
Solubility(mg/ml): 0.087600
Solubility(mol/l): 0.000356
Class: Soluble

SilicosIT
LogS: -5.07
Solubility(mg/ml): 0.002120
Solubility(mol/l): 0.000009
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: -5.67
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
19473273

C[C@@H]1CCCCN1C(=O)[C@H](Cc1ccccc1)[NH3+]
Physiochemical Properties
Formula: C15H23N2O
Mol.Weight: 247.36
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 78.73
TPSA: 47.95

Lipophilicity
ILOGP: 2.51
XLOGP3: 2.08
WLOGP: 0.86

MLOGP:-1.71
Silicos ITLogP: 2.17
Consensus LogP:1.18

Water solubility
ESOL
LogS: -2.67
Solubility(mg/ml): 0.533000
Solubility(mol/l): 0.002150
Class: Soluble

Ali
LogS: -2.72
Solubility(mg/ml): 0.475000
Solubility(mol/l): 0.001920
Class: Soluble

SilicosIT
LogS: -3.33
Solubility(mg/ml): 0.116000
Solubility(mol/l): 0.000471
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.33
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
37236832

CC[NH2+]Cc1cc(F)ccc1n1cncn1
Physiochemical Properties
Formula: C11H14FN4
Mol.Weight: 221.25
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 59.96
TPSA: 47.32

Lipophilicity
ILOGP: 2.58
XLOGP3: 1.50
WLOGP: 0.76

MLOGP:-1.87
Silicos ITLogP: 1.73
Consensus LogP:0.94

Water solubility
ESOL
LogS: -2.40
Solubility(mg/ml): 0.878000
Solubility(mol/l): 0.003970
Class: Soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.750000
Solubility(mol/l): 0.007920
Class: Soluble

SilicosIT
LogS: -4.09
Solubility(mg/ml): 0.018000
Solubility(mol/l): 0.000081
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.58
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.07
75868376

N#Cc1ccccc1n1ccnc1[C@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C14H15N4
Mol.Weight: 239.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 73.23
TPSA: 58.22

Lipophilicity
ILOGP: 2.37
XLOGP3: 1.32
WLOGP: 0.44

MLOGP:-2.76
Silicos ITLogP: 1.96
Consensus LogP:0.67

Water solubility
ESOL
LogS: -2.48
Solubility(mg/ml): 0.801000
Solubility(mol/l): 0.003350
Class: Soluble

Ali
LogS: -2.14
Solubility(mg/ml): 1.720000
Solubility(mol/l): 0.007180
Class: Soluble

SilicosIT
LogS: -3.95
Solubility(mg/ml): 0.026800
Solubility(mol/l): 0.000112
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.82
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: 2.94
20283221

O[C@H]([C@@H](C[NH+](C)C)C#N)c1ccccc1
Physiochemical Properties
Formula: C12H17N2O
Mol.Weight: 205.28
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 60.51
TPSA: 48.46

Lipophilicity
ILOGP: 2.05
XLOGP3: 0.83
WLOGP: -0.32

MLOGP:-2.52
Silicos ITLogP: 1.40
Consensus LogP:0.29

Water solubility
ESOL
LogS: -1.67
Solubility(mg/ml): 4.410000
Solubility(mol/l): 0.021500
Class: Very soluble

Ali
LogS: -1.43
Solubility(mg/ml): 7.620000
Solubility(mol/l): 0.037100
Class: Very soluble

SilicosIT
LogS: -2.53
Solubility(mg/ml): 0.610000
Solubility(mol/l): 0.002970
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.96
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17
37724372

Cc1onc(c1)COc1ccccc1C[C@H]([NH3+])C
Physiochemical Properties
Formula: C14H19N2O2
Mol.Weight: 247.31
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 70.99
TPSA: 62.90

Lipophilicity
ILOGP: 2.82
XLOGP3: 2.02
WLOGP: 1.58

MLOGP:-2.27
Silicos ITLogP: 2.91
Consensus LogP:1.41

Water solubility
ESOL
LogS: -2.77
Solubility(mg/ml): 0.422000
Solubility(mol/l): 0.001710
Class: Soluble

Ali
LogS: -2.97
Solubility(mg/ml): 0.266000
Solubility(mol/l): 0.001080
Class: Soluble

SilicosIT
LogS: -4.78
Solubility(mg/ml): 0.004140
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.37
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: 3.21
83363685

OCCCNC(=O)[C@H](c1cc(C)cc(c1)C)N
Physiochemical Properties
Formula: C13H20N2O2
Mol.Weight: 236.31
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 67.44
TPSA: 75.35

Lipophilicity
ILOGP: 1.76
XLOGP3: 0.73
WLOGP: 0.48

MLOGP:0.99
Silicos ITLogP: 1.86
Consensus LogP:1.17

Water solubility
ESOL
LogS: -1.63
Solubility(mg/ml): 5.540000
Solubility(mol/l): 0.023400
Class: Very soluble

Ali
LogS: -1.89
Solubility(mg/ml): 3.040000
Solubility(mol/l): 0.012900
Class: Very soluble

SilicosIT
LogS: -3.51
Solubility(mg/ml): 0.073400
Solubility(mol/l): 0.000310
Class: 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: 2.27
37823333

[NH3+][C@H](C(=O)N(C[C@@H](C#N)C)C)Cc1ccccc1
Physiochemical Properties
Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 1
MR: 71.87
TPSA: 71.74

Lipophilicity
ILOGP: 2.14
XLOGP3: 1.07
WLOGP: 0.46

MLOGP:-2.51
Silicos ITLogP: 1.51
Consensus LogP:0.53

Water solubility
ESOL
LogS: -1.89
Solubility(mg/ml): 3.160000
Solubility(mol/l): 0.012800
Class: Very soluble

Ali
LogS: -2.17
Solubility(mg/ml): 1.670000
Solubility(mol/l): 0.006790
Class: Soluble

SilicosIT
LogS: -3.10
Solubility(mg/ml): 0.197000
Solubility(mol/l): 0.000800
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.04
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.54
82352157

O=C(c1cccnc1)[C@H](Cc1ccncc1)N
Physiochemical Properties
Formula: C13H13N3O
Mol.Weight: 227.26
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 64.23
TPSA: 68.87

Lipophilicity
ILOGP: 1.03
XLOGP3: 0.55
WLOGP: 1.23

MLOGP:-0.05
Silicos ITLogP: 1.99
Consensus LogP:0.95

Water solubility
ESOL
LogS: -1.85
Solubility(mg/ml): 3.180000
Solubility(mol/l): 0.014000
Class: Very soluble

Ali
LogS: -1.57
Solubility(mg/ml): 6.140000
Solubility(mol/l): 0.027000
Class: Very soluble

SilicosIT
LogS: -4.22
Solubility(mg/ml): 0.013700
Solubility(mol/l): 0.000060
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: -7.30
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
1846226

OCC([NH2+]C[C@@H](c1ccccc1)O)(C)C
Physiochemical Properties
Formula: C12H20NO2
Mol.Weight: 210.29
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 61.86
TPSA: 57.07

Lipophilicity
ILOGP: 2.26
XLOGP3: 0.57
WLOGP: -0.27

MLOGP:-2.43
Silicos ITLogP: 1.56
Consensus LogP:0.34

Water solubility
ESOL
LogS: -1.47
Solubility(mg/ml): 7.140000
Solubility(mol/l): 0.034000
Class: Very soluble

Ali
LogS: -1.34
Solubility(mg/ml): 9.590000
Solubility(mol/l): 0.045600
Class: Very soluble

SilicosIT
LogS: -2.99
Solubility(mg/ml): 0.217000
Solubility(mol/l): 0.001030
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.18
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.86
83300194

COc1ccc2c(c1)c(ccn2)C[C@H]([NH3+])C
Physiochemical Properties
Formula: C13H17N2O
Mol.Weight: 217.29
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 66.78
TPSA: 49.76

Lipophilicity
ILOGP: 2.43
XLOGP3: 1.91
WLOGP: 1.42

MLOGP:-2.23
Silicos ITLogP: 2.58
Consensus LogP:1.22

Water solubility
ESOL
LogS: -2.65
Solubility(mg/ml): 0.481000
Solubility(mol/l): 0.002210
Class: Soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.574000
Solubility(mol/l): 0.002640
Class: Soluble

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.010500
Solubility(mol/l): 0.000048
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.27
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: 2.05
95069218

Cc1ccnc(c1)[S@](=O)C[C@H]1CCCC[NH2+]1
Physiochemical Properties
Formula: C12H19N2OS
Mol.Weight: 239.36
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.58
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 71.21
TPSA: 65.78

Lipophilicity
ILOGP: 2.00
XLOGP3: 1.09
WLOGP: 1.10

MLOGP:-2.64
Silicos ITLogP: 1.73
Consensus LogP:0.66

Water solubility
ESOL
LogS: -2.09
Solubility(mg/ml): 1.940000
Solubility(mol/l): 0.008120
Class: Soluble

Ali
LogS: -2.06
Solubility(mg/ml): 2.070000
Solubility(mol/l): 0.008640
Class: Soluble

SilicosIT
LogS: -4.05
Solubility(mg/ml): 0.021300
Solubility(mol/l): 0.000089
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: -6.99
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: 3.45
34665245

C[NH2+][C@H](c1ccccc1n1cncn1)C
Physiochemical Properties
Formula: C11H15N4
Mol.Weight: 203.26
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 60.00
TPSA: 47.32

Lipophilicity
ILOGP: 2.27
XLOGP3: 1.43
WLOGP: 0.20

MLOGP:-2.28
Silicos ITLogP: 1.15
Consensus LogP:0.55

Water solubility
ESOL
LogS: -2.35
Solubility(mg/ml): 0.917000
Solubility(mol/l): 0.004510
Class: Soluble

Ali
LogS: -2.03
Solubility(mg/ml): 1.900000
Solubility(mol/l): 0.009360
Class: Soluble

SilicosIT
LogS: -3.43
Solubility(mg/ml): 0.074800
Solubility(mol/l): 0.000368
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.52
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44
55028740

CC([NH2+]C[C@@]1(O)CCc2c1cccc2)C
Physiochemical Properties
Formula: C13H20NO
Mol.Weight: 206.30
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 63.40
TPSA: 36.84

Lipophilicity
ILOGP: 2.61
XLOGP3: 1.65
WLOGP: 0.68

MLOGP:-1.67
Silicos ITLogP: 2.69
Consensus LogP:1.19

Water solubility
ESOL
LogS: -2.26
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.005540
Class: Soluble

Ali
LogS: -2.04
Solubility(mg/ml): 1.890000
Solubility(mol/l): 0.009180
Class: Soluble

SilicosIT
LogS: -3.93
Solubility(mg/ml): 0.024500
Solubility(mol/l): 0.000119
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: -6.39
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.29
83365858

COc1cccc(c1)[C@@H](C(=O)NC[C@H](O)C)N
Physiochemical Properties
Formula: C12H18N2O3
Mol.Weight: 238.28
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 64.00
TPSA: 84.58

Lipophilicity
ILOGP: 1.62
XLOGP3: 0.05
WLOGP: -0.13

MLOGP:0.16
Silicos ITLogP: 0.73
Consensus LogP:0.49

Water solubility
ESOL
LogS: -1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.061100
Class: Very soluble

Ali
LogS: -1.38
Solubility(mg/ml): 9.950000
Solubility(mol/l): 0.041800
Class: Very soluble

SilicosIT
LogS: -2.49
Solubility(mg/ml): 0.775000
Solubility(mol/l): 0.003250
Class: Soluble

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

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