ZINC ID

RADAR

PROPERTIES

63887176

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

Physiochemical Properties

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

Lipophilicity

ILOGP: 0.64
XLOGP3: -0.59
WLOGP: -4.16

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

Water solubility

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

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

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

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

39962616

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

Physiochemical Properties

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

Lipophilicity

ILOGP: 1.29
XLOGP3: -0.77
WLOGP: -4.21

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

Water solubility

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

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

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

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

20254485

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

Physiochemical Properties

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

Lipophilicity

ILOGP: 1.27
XLOGP3: -1.21
WLOGP: -1.14

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

Water solubility

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

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

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

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

19583674

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

Physiochemical Properties

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

Lipophilicity

ILOGP: 0.82
XLOGP3: -0.46
WLOGP: -2.71

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

Water solubility

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

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

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

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

19583672

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

Physiochemical Properties

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

Lipophilicity

ILOGP: 1.40
XLOGP3: -0.46
WLOGP: -2.71

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

Water solubility

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

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

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

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

37767147

C[C@@H](Cc1ccccc1C)NC(=O)C[C@H]([NH3+])C

Physiochemical Properties

Formula: C14H23N2O
Mol.Weight: 235.35
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 72.18
TPSA: 56.74

Lipophilicity

ILOGP: 2.31
XLOGP3: 1.72
WLOGP: 1.06

MLOGP:-1.58
Silicos ITLogP: 2.54
Consensus LogP:1.21

Water solubility

ESOL
LogS: -2.25
Solubility(mg/ml): 1.330000
Solubility(mol/l): 0.005650
Class: Soluble

Ali
LogS: -2.53
Solubility(mg/ml): 0.698000
Solubility(mol/l): 0.002970
Class: Soluble

SilicosIT
LogS: -4.11
Solubility(mg/ml): 0.018100
Solubility(mol/l): 0.000077
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: -6.51

Druglikeness

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

Medicinal Chemistry

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

23142249

O=C(Cc1ccccc1C)Nc1[n-]ncn1

Physiochemical Properties

Formula: C11H11N4O
Mol.Weight: 215.23
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 59.12
TPSA: 67.77

Lipophilicity

ILOGP: 0.78
XLOGP3: 1.46
WLOGP: 0.73

MLOGP:1.31
Silicos ITLogP: 1.89
Consensus LogP:1.23

Water solubility

ESOL
LogS: -2.34
Solubility(mg/ml): 0.986000
Solubility(mol/l): 0.004580
Class: Soluble

Ali
LogS: -2.49
Solubility(mg/ml): 0.697000
Solubility(mol/l): 0.003240
Class: Soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.014300
Solubility(mol/l): 0.000066
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.58

Druglikeness

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

Medicinal Chemistry

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

90733485

C[C@H]([C@H](C(=O)Nc1ccc2c(c1)cccc2)[NH3+])O

Physiochemical Properties

Formula: C14H17N2O2
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 73.00
TPSA: 76.97

Lipophilicity

ILOGP: 1.43
XLOGP3: 1.77
WLOGP: 0.58

MLOGP:-2.37
Silicos ITLogP: 1.43
Consensus LogP:0.57

Water solubility

ESOL
LogS: -2.62
Solubility(mg/ml): 0.584000
Solubility(mol/l): 0.002380
Class: Soluble

Ali
LogS: -3.00
Solubility(mg/ml): 0.243000
Solubility(mol/l): 0.000990
Class: Soluble

SilicosIT
LogS: -3.63
Solubility(mg/ml): 0.057500
Solubility(mol/l): 0.000234
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

34458220

OC[C@H]([NH2+]Cc1ccc(cc1)c1ccccc1)C

Physiochemical Properties

Formula: C16H20NO
Mol.Weight: 242.34
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 76.49
TPSA: 36.84

Lipophilicity

ILOGP: 2.72
XLOGP3: 2.91
WLOGP: 1.65

MLOGP:-0.77
Silicos ITLogP: 3.51
Consensus LogP:2.00

Water solubility

ESOL
LogS: -3.34
Solubility(mg/ml): 0.111000
Solubility(mol/l): 0.000458
Class: Soluble

Ali
LogS: -3.34
Solubility(mg/ml): 0.110000
Solubility(mol/l): 0.000452
Class: Soluble

SilicosIT
LogS: -5.64
Solubility(mg/ml): 0.000551
Solubility(mol/l): 0.000002
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: -5.71

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09

80200193

C[C@@H](c1ccccc1C)NC(=O)c1n[nH]c(=O)[nH]1

Physiochemical Properties

Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 66.46
TPSA: 90.64

Lipophilicity

ILOGP: 1.52
XLOGP3: 1.16
WLOGP: 0.57

MLOGP:0.70
Silicos ITLogP: 2.22
Consensus LogP:1.23

Water solubility

ESOL
LogS: -2.29
Solubility(mg/ml): 1.280000
Solubility(mol/l): 0.005180
Class: Soluble

Ali
LogS: -2.66
Solubility(mg/ml): 0.541000
Solubility(mol/l): 0.002200
Class: Soluble

SilicosIT
LogS: -4.12
Solubility(mg/ml): 0.018800
Solubility(mol/l): 0.000076
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: -6.98

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: 2.49

38591925

CN1[C@H](CSc2ncn[nH]2)Nc2c1cccc2

Physiochemical Properties

Formula: C11H13N5S
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 74.89
TPSA: 82.14

Lipophilicity

ILOGP: 1.44
XLOGP3: 2.57
WLOGP: 0.83

MLOGP:1.52
Silicos ITLogP: 1.19
Consensus LogP:1.51

Water solubility

ESOL
LogS: -3.27
Solubility(mg/ml): 0.132000
Solubility(mol/l): 0.000533
Class: Soluble

Ali
LogS: -3.94
Solubility(mg/ml): 0.028200
Solubility(mol/l): 0.000114
Class: Soluble

SilicosIT
LogS: -3.72
Solubility(mg/ml): 0.047300
Solubility(mol/l): 0.000191
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.98

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: 3.02

83372765

O=C([C@H](Cc1c[nH]cn1)[NH3+])NCc1ccccc1

Physiochemical Properties

Formula: C13H17N4O
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 69.43
TPSA: 85.42

Lipophilicity

ILOGP: 1.42
XLOGP3: -0.04
WLOGP: -0.27

MLOGP:-3.72
Silicos ITLogP: 1.63
Consensus LogP:-0.20

Water solubility

ESOL
LogS: -1.39
Solubility(mg/ml): 9.950000
Solubility(mol/l): 0.040600
Class: Very soluble

Ali
LogS: -1.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.049700
Class: Very soluble

SilicosIT
LogS: -4.26
Solubility(mg/ml): 0.013500
Solubility(mol/l): 0.000055
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: -7.82

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: 2.48

28769166

O[C@@H]([C@H]([NH3+])C)COc1cccc2c1cccc2

Physiochemical Properties

Formula: C14H18NO2
Mol.Weight: 232.30
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 69.99
TPSA: 57.10

Lipophilicity

ILOGP: 2.32
XLOGP3: 2.10
WLOGP: 1.21

MLOGP:-1.84
Silicos ITLogP: 2.21
Consensus LogP:1.20

Water solubility

ESOL
LogS: -2.77
Solubility(mg/ml): 0.390000
Solubility(mol/l): 0.001680
Class: Soluble

Ali
LogS: -2.93
Solubility(mg/ml): 0.273000
Solubility(mol/l): 0.001180
Class: Soluble

SilicosIT
LogS: -3.78
Solubility(mg/ml): 0.038900
Solubility(mol/l): 0.000167
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: -6.23

Druglikeness

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

Medicinal Chemistry

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

98092695

[NH3+]CCCN(c1cccc2c1[nH]cc2)C(=O)N

Physiochemical Properties

Formula: C12H17N4O
Mol.Weight: 233.29
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 3
MR: 69.38
TPSA: 89.76

Lipophilicity

ILOGP: 1.75
XLOGP3: 0.25
WLOGP: 0.68

MLOGP:-3.00
Silicos ITLogP: 0.60
Consensus LogP:0.06

Water solubility

ESOL
LogS: -1.51
Solubility(mg/ml): 7.280000
Solubility(mol/l): 0.031200
Class: Very soluble

Ali
LogS: -1.70
Solubility(mg/ml): 4.700000
Solubility(mol/l): 0.020200
Class: Very soluble

SilicosIT
LogS: -3.07
Solubility(mg/ml): 0.198000
Solubility(mol/l): 0.000847
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18

37630750

NC(=O)C[C@@H](C(=O)NC[C@H]1Cc2c1cccc2)[NH3+]

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: 68.17
TPSA: 99.83

Lipophilicity

ILOGP: 1.66
XLOGP3: -1.16
WLOGP: -1.07

MLOGP:-3.59
Silicos ITLogP: 0.70
Consensus LogP:-0.69

Water solubility

ESOL
LogS: -0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.317000
Class: Very soluble

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

SilicosIT
LogS: -2.81
Solubility(mg/ml): 0.382000
Solubility(mol/l): 0.001540
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.78

76386640

C[C@H](C[NH2+]C[C@@H]1CC[NH+](C1)c1ccccc1C)O

Physiochemical Properties

Formula: C15H26N2O
Mol.Weight: 250.38
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.60
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 81.46
TPSA: 41.28

Lipophilicity

ILOGP: 3.00
XLOGP3: 2.12
WLOGP: -0.91

MLOGP:-5.44
Silicos ITLogP: 2.33
Consensus LogP:0.22

Water solubility

ESOL
LogS: -2.64
Solubility(mg/ml): 0.568000
Solubility(mol/l): 0.002270
Class: Soluble

Ali
LogS: -2.62
Solubility(mg/ml): 0.603000
Solubility(mol/l): 0.002410
Class: Soluble

SilicosIT
LogS: -3.73
Solubility(mg/ml): 0.046900
Solubility(mol/l): 0.000187
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

37767149

C[C@@H](Cc1ccccc1C)NC(=O)C[C@@H]([NH3+])C

Physiochemical Properties

Formula: C14H23N2O
Mol.Weight: 235.35
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 72.18
TPSA: 56.74

Lipophilicity

ILOGP: 2.39
XLOGP3: 1.72
WLOGP: 1.06

MLOGP:-1.58
Silicos ITLogP: 2.54
Consensus LogP:1.23

Water solubility

ESOL
LogS: -2.25
Solubility(mg/ml): 1.330000
Solubility(mol/l): 0.005650
Class: Soluble

Ali
LogS: -2.53
Solubility(mg/ml): 0.698000
Solubility(mol/l): 0.002970
Class: Soluble

SilicosIT
LogS: -4.11
Solubility(mg/ml): 0.018100
Solubility(mol/l): 0.000077
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: -6.51

Druglikeness

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

Medicinal Chemistry

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

77393315

[NH3+]CC[C@]1(CCNC1=O)c1c[nH]c2c1cccc2

Physiochemical Properties

Formula: C14H18N3O
Mol.Weight: 244.31
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 3
MR: 75.95
TPSA: 72.53

Lipophilicity

ILOGP: 1.42
XLOGP3: 0.67
WLOGP: 0.18

MLOGP:-2.72
Silicos ITLogP: 2.65
Consensus LogP:0.44

Water solubility

ESOL
LogS: -1.95
Solubility(mg/ml): 2.750000
Solubility(mol/l): 0.011300
Class: Very soluble

Ali
LogS: -1.77
Solubility(mg/ml): 4.150000
Solubility(mol/l): 0.017000
Class: Very soluble

SilicosIT
LogS: -4.78
Solubility(mg/ml): 0.004070
Solubility(mol/l): 0.000017
Class: Moderately soluble

Phyarmacokinetics

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

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: 2.47

37767075

C[C@@H](Cc1ccccc1C)NC(=O)[C@@H](C(C)C)[NH3+]

Physiochemical Properties

Formula: C15H25N2O
Mol.Weight: 249.37
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 76.99
TPSA: 56.74

Lipophilicity

ILOGP: 2.65
XLOGP3: 2.75
WLOGP: 1.31

MLOGP:-1.32
Silicos ITLogP: 2.77
Consensus LogP:1.63

Water solubility

ESOL
LogS: -2.97
Solubility(mg/ml): 0.268000
Solubility(mol/l): 0.001070
Class: Soluble

Ali
LogS: -3.60
Solubility(mg/ml): 0.063200
Solubility(mol/l): 0.000253
Class: 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: -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: 2.57

37630744

NC(=O)C[C@H](C(=O)NC[C@H]1Cc2c1cccc2)[NH3+]

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: 68.17
TPSA: 99.83

Lipophilicity

ILOGP: 1.40
XLOGP3: -1.16
WLOGP: -1.07

MLOGP:-3.59
Silicos ITLogP: 0.70
Consensus LogP:-0.74

Water solubility

ESOL
LogS: -0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.317000
Class: Very soluble

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

SilicosIT
LogS: -2.81
Solubility(mg/ml): 0.382000
Solubility(mol/l): 0.001540
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.78

96896167

CC([C@H](c1nnc(s1)Cc1ccccc1)[NH3+])C

Physiochemical Properties

Formula: C13H18N3S
Mol.Weight: 248.37
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 72.71
TPSA: 81.66

Lipophilicity

ILOGP: 2.61
XLOGP3: 2.58
WLOGP: 1.74

MLOGP:-1.95
Silicos ITLogP: 3.77
Consensus LogP:1.75

Water solubility

ESOL
LogS: -3.22
Solubility(mg/ml): 0.150000
Solubility(mol/l): 0.000602
Class: Soluble

Ali
LogS: -3.94
Solubility(mg/ml): 0.028300
Solubility(mol/l): 0.000114
Class: Soluble

SilicosIT
LogS: -4.36
Solubility(mg/ml): 0.010800
Solubility(mol/l): 0.000044
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.98

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: 3.64

49547214

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

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: 76.48
TPSA: 65.94

Lipophilicity

ILOGP: 2.25
XLOGP3: 1.22
WLOGP: -0.10

MLOGP:-2.55
Silicos ITLogP: 1.94
Consensus LogP:0.55

Water solubility

ESOL
LogS: -2.07
Solubility(mg/ml): 2.120000
Solubility(mol/l): 0.008490
Class: Soluble

Ali
LogS: -2.20
Solubility(mg/ml): 1.570000
Solubility(mol/l): 0.006280
Class: Soluble

SilicosIT
LogS: -3.60
Solubility(mg/ml): 0.062800
Solubility(mol/l): 0.000252
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.95

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.71

2134508

CCCNC(=O)[C@@H](Cc1c[nH]c2c1cccc2)[NH3+]

Physiochemical Properties

Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 3
MR: 74.27
TPSA: 72.53

Lipophilicity

ILOGP: 1.60
XLOGP3: 1.86
WLOGP: 0.85

MLOGP:-2.72
Silicos ITLogP: 2.47
Consensus LogP:0.81

Water solubility

ESOL
LogS: -2.51
Solubility(mg/ml): 0.756000
Solubility(mol/l): 0.003070
Class: Soluble

Ali
LogS: -3.00
Solubility(mg/ml): 0.244000
Solubility(mol/l): 0.000990
Class: Soluble

SilicosIT
LogS: -4.58
Solubility(mg/ml): 0.006460
Solubility(mol/l): 0.000026
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: -6.48

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: 2.43

40852590

CC[C@H](C(=O)NCCc1c[nH]c2c1cccc2)[NH3+]

Physiochemical Properties

Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 3
MR: 74.27
TPSA: 72.53

Lipophilicity

ILOGP: 2.06
XLOGP3: 0.98
WLOGP: 0.85

MLOGP:-2.72
Silicos ITLogP: 2.47
Consensus LogP:0.73

Water solubility

ESOL
LogS: -1.96
Solubility(mg/ml): 2.710000
Solubility(mol/l): 0.011000
Class: Very soluble

Ali
LogS: -2.09
Solubility(mg/ml): 2.000000
Solubility(mol/l): 0.008100
Class: Soluble

SilicosIT
LogS: -4.58
Solubility(mg/ml): 0.006460
Solubility(mol/l): 0.000026
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: -7.11

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: 2.31

41735517

COCC[NH2+][C@@]1(CCc2c(C1)cccc2)C(=O)[O-]

Physiochemical Properties

Formula: C14H19NO3
Mol.Weight: 249.31
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 68.11
TPSA: 65.97

Lipophilicity

ILOGP: 2.16
XLOGP3: -0.83
WLOGP: -1.13

MLOGP:-2.41
Silicos ITLogP: 2.20
Consensus LogP:0.00

Water solubility

ESOL
LogS: -0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.166000
Class: Very soluble

Ali
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.841000
Class: Very soluble

SilicosIT
LogS: -3.86
Solubility(mg/ml): 0.034200
Solubility(mol/l): 0.000137
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.41

Druglikeness

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

Medicinal Chemistry

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

42896646

O[C@@H]1CCC[C@H]1[NH2+]CCOc1cccc(c1)C

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: 2
MR: 69.85
TPSA: 46.07

Lipophilicity

ILOGP: 3.04
XLOGP3: 2.12
WLOGP: 0.85

MLOGP:-2.02
Silicos ITLogP: 2.40
Consensus LogP:1.28

Water solubility

ESOL
LogS: -2.57
Solubility(mg/ml): 0.633000
Solubility(mol/l): 0.002680
Class: Soluble

Ali
LogS: -2.72
Solubility(mg/ml): 0.452000
Solubility(mol/l): 0.001910
Class: Soluble

SilicosIT
LogS: -3.75
Solubility(mg/ml): 0.042500
Solubility(mol/l): 0.000180
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: -6.24

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: 2.54

72381197

c1ccc(cc1)CN1CC[C@H](C1)c1ccn[nH]1

Physiochemical Properties

Formula: C14H17N3
Mol.Weight: 227.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 71.97
TPSA: 31.92

Lipophilicity

ILOGP: 2.17
XLOGP3: 1.97
WLOGP: 1.87

MLOGP:1.99
Silicos ITLogP: 2.81
Consensus LogP:2.16

Water solubility

ESOL
LogS: -2.77
Solubility(mg/ml): 0.385000
Solubility(mol/l): 0.001690
Class: Soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.230000
Solubility(mol/l): 0.005420
Class: Soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.009500
Solubility(mol/l): 0.000042
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.29

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: 2.49

19667096

CN[C@@H](CCOc1cccc2c1cccc2)C#N

Physiochemical Properties

Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 72.22
TPSA: 45.05

Lipophilicity

ILOGP: 2.59
XLOGP3: 3.39
WLOGP: 2.72

MLOGP:2.02
Silicos ITLogP: 2.95
Consensus LogP:2.73

Water solubility

ESOL
LogS: -3.55
Solubility(mg/ml): 0.068200
Solubility(mol/l): 0.000284
Class: Soluble

Ali
LogS: -4.02
Solubility(mg/ml): 0.023200
Solubility(mol/l): 0.000097
Class: Moderately soluble

SilicosIT
LogS: -5.20
Solubility(mg/ml): 0.001510
Solubility(mol/l): 0.000006
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: -5.36

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: 2.33

41266828

O[C@H]([C@H]1CCC[NH2+]1)CCOc1cccc(c1)C

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: 2
MR: 73.47
TPSA: 46.07

Lipophilicity

ILOGP: 2.91
XLOGP3: 2.12
WLOGP: 0.47

MLOGP:-2.02
Silicos ITLogP: 2.72
Consensus LogP:1.24

Water solubility

ESOL
LogS: -2.57
Solubility(mg/ml): 0.633000
Solubility(mol/l): 0.002680
Class: Soluble

Ali
LogS: -2.72
Solubility(mg/ml): 0.452000
Solubility(mol/l): 0.001910
Class: Soluble

SilicosIT
LogS: -3.75
Solubility(mg/ml): 0.042500
Solubility(mol/l): 0.000180
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: -6.24

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: 2.86

77402134

NCC(=O)OCCc1c(C)n(c2c1cccc2)C

Physiochemical Properties

Formula: C14H18N2O2
Mol.Weight: 246.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 71.55
TPSA: 57.25

Lipophilicity

ILOGP: 2.50
XLOGP3: 1.64
WLOGP: 1.53

MLOGP:1.37
Silicos ITLogP: 2.18
Consensus LogP:1.84

Water solubility

ESOL
LogS: -2.44
Solubility(mg/ml): 0.894000
Solubility(mol/l): 0.003630
Class: Soluble

Ali
LogS: -2.46
Solubility(mg/ml): 0.863000
Solubility(mol/l): 0.003510
Class: Soluble

SilicosIT
LogS: -3.78
Solubility(mg/ml): 0.040600
Solubility(mol/l): 0.000165
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: -6.64

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: 2.21

76371872

C[C@H](C[NH2+]C[C@@H]1CCN(C1)c1ccccc1)O

Physiochemical Properties

Formula: C14H23N2O
Mol.Weight: 235.35
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.57
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 75.53
TPSA: 40.08

Lipophilicity

ILOGP: 2.85
XLOGP3: 1.75
WLOGP: 0.08

MLOGP:-2.02
Silicos ITLogP: 1.83
Consensus LogP:0.90

Water solubility

ESOL
LogS: -2.33
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004650
Class: Soluble

Ali
LogS: -2.21
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.006180
Class: Soluble

SilicosIT
LogS: -3.34
Solubility(mg/ml): 0.107000
Solubility(mol/l): 0.000456
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: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58

82553181

C[C@H](C[NH2+]CCc1c(C)n(c2c1cccc2)C)O

Physiochemical Properties

Formula: C15H23N2O
Mol.Weight: 247.36
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.47
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 77.58
TPSA: 41.77

Lipophilicity

ILOGP: 2.97
XLOGP3: 1.98
WLOGP: 0.97

MLOGP:-1.94
Silicos ITLogP: 2.76
Consensus LogP:1.35

Water solubility

ESOL
LogS: -2.66
Solubility(mg/ml): 0.540000
Solubility(mol/l): 0.002180
Class: Soluble

Ali
LogS: -2.48
Solubility(mg/ml): 0.813000
Solubility(mol/l): 0.003290
Class: Soluble

SilicosIT
LogS: -4.37
Solubility(mg/ml): 0.010700
Solubility(mol/l): 0.000043
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: -6.40

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: 2.66

37630753

NC(=O)C[C@@H](C(=O)NC[C@@H]1Cc2c1cccc2)[NH3+]

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: 68.17
TPSA: 99.83

Lipophilicity

ILOGP: 0.96
XLOGP3: -1.16
WLOGP: -1.07

MLOGP:-3.59
Silicos ITLogP: 0.70
Consensus LogP:-0.83

Water solubility

ESOL
LogS: -0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.317000
Class: Very soluble

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

SilicosIT
LogS: -2.81
Solubility(mg/ml): 0.382000
Solubility(mol/l): 0.001540
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.78

19685161

C[NH2+]C[C@@H](C[NH+]1CCc2c(C1)cccc2)O

Physiochemical Properties

Formula: C13H22N2O
Mol.Weight: 222.33
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 71.29
TPSA: 41.28

Lipophilicity

ILOGP: 2.27
XLOGP3: 0.74
WLOGP: -2.35

MLOGP:-6.23
Silicos ITLogP: 1.74
Consensus LogP:-0.77

Water solubility

ESOL
LogS: -1.70
Solubility(mg/ml): 4.460000
Solubility(mol/l): 0.020000
Class: Very soluble

Ali
LogS: -1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.065200
Class: Very soluble

SilicosIT
LogS: -3.29
Solubility(mg/ml): 0.113000
Solubility(mol/l): 0.000509
Class: Soluble

Phyarmacokinetics

GI Absorption: Low
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.13

Druglikeness

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

Medicinal Chemistry

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

77390137

NC(=O)NCc1ccc(cc1)Oc1ccccc1

Physiochemical Properties

Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 68.83
TPSA: 64.35

Lipophilicity

ILOGP: 2.12
XLOGP3: 2.26
WLOGP: 2.50

MLOGP:2.36
Silicos ITLogP: 1.76
Consensus LogP:2.20

Water solubility

ESOL
LogS: -2.93
Solubility(mg/ml): 0.285000
Solubility(mol/l): 0.001180
Class: Soluble

Ali
LogS: -3.25
Solubility(mg/ml): 0.137000
Solubility(mol/l): 0.000565
Class: Soluble

SilicosIT
LogS: -4.71
Solubility(mg/ml): 0.004760
Solubility(mol/l): 0.000020
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -6.17

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: 1.56

76614314

CNC(=O)[C@@H](c1c[nH]c2c1cccc2)CC[NH3+]

Physiochemical Properties

Formula: C13H18N3O
Mol.Weight: 232.30
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 3
MR: 69.46
TPSA: 72.53

Lipophilicity

ILOGP: 1.39
XLOGP3: 0.71
WLOGP: 0.63

MLOGP:-2.98
Silicos ITLogP: 2.09
Consensus LogP:0.37

Water solubility

ESOL
LogS: -1.79
Solubility(mg/ml): 3.770000
Solubility(mol/l): 0.016200
Class: Very soluble

Ali
LogS: -1.81
Solubility(mg/ml): 3.590000
Solubility(mol/l): 0.015400
Class: Very soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.015500
Solubility(mol/l): 0.000067
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: -7.21

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: 2.45

96964766

[NH3+]CCCN(c1cccc2c1[nH]c(c2)C)C(=O)N

Physiochemical Properties

Formula: C13H19N4O
Mol.Weight: 247.32
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 3
MR: 74.35
TPSA: 89.76

Lipophilicity

ILOGP: 1.82
XLOGP3: 0.65
WLOGP: 0.99

MLOGP:-2.73
Silicos ITLogP: 1.11
Consensus LogP:0.37

Water solubility

ESOL
LogS: -1.82
Solubility(mg/ml): 3.720000
Solubility(mol/l): 0.015000
Class: Very soluble

Ali
LogS: -2.11
Solubility(mg/ml): 1.920000
Solubility(mol/l): 0.007750
Class: Soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.086100
Solubility(mol/l): 0.000348
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: 2.25

77393546

[NH3+]C[C@@H]1CC(=O)N(C1)Cc1c[nH]c2c1cccc2

Physiochemical Properties

Formula: C14H18N3O
Mol.Weight: 244.31
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 76.16
TPSA: 63.74

Lipophilicity

ILOGP: 1.63
XLOGP3: 0.37
WLOGP: 0.23

MLOGP:-2.72
Silicos ITLogP: 2.09
Consensus LogP:0.32

Water solubility

ESOL
LogS: -1.76
Solubility(mg/ml): 4.250000
Solubility(mol/l): 0.017400
Class: Very soluble

Ali
LogS: -1.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.053200
Class: Very soluble

SilicosIT
LogS: -3.84
Solubility(mg/ml): 0.035000
Solubility(mol/l): 0.000143
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: -7.53

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: 2.28

76630050

[NH3+]C[C@@H](c1cccs1)CCc1cccc(c1)C

Physiochemical Properties

Formula: C15H20NS
Mol.Weight: 246.39
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 0
H-bond donors: 1
MR: 77.12
TPSA: 55.88

Lipophilicity

ILOGP: 2.92
XLOGP3: 3.43
WLOGP: 3.01

MLOGP:-0.44
Silicos ITLogP: 5.05
Consensus LogP:2.79

Water solubility

ESOL
LogS: -3.68
Solubility(mg/ml): 0.051800
Solubility(mol/l): 0.000210
Class: Soluble

Ali
LogS: -4.28
Solubility(mg/ml): 0.012800
Solubility(mol/l): 0.000052
Class: Moderately soluble

SilicosIT
LogS: -5.48
Solubility(mg/ml): 0.000816
Solubility(mol/l): 0.000003
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: -5.37

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.80

49547216

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

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: 76.48
TPSA: 65.94

Lipophilicity

ILOGP: 2.38
XLOGP3: 1.22
WLOGP: -0.10

MLOGP:-2.55
Silicos ITLogP: 1.94
Consensus LogP:0.58

Water solubility

ESOL
LogS: -2.07
Solubility(mg/ml): 2.120000
Solubility(mol/l): 0.008490
Class: Soluble

Ali
LogS: -2.20
Solubility(mg/ml): 1.570000
Solubility(mol/l): 0.006280
Class: Soluble

SilicosIT
LogS: -3.60
Solubility(mg/ml): 0.062800
Solubility(mol/l): 0.000252
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.95

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.71

96964764

NC(=O)N(c1cccc2c1[nH]c(c2)C)C[C@@H]([NH3+])C

Physiochemical Properties

Formula: C13H19N4O
Mol.Weight: 247.32
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 74.35
TPSA: 89.76

Lipophilicity

ILOGP: 1.72
XLOGP3: 0.73
WLOGP: 0.99

MLOGP:-2.73
Silicos ITLogP: 0.94
Consensus LogP:0.33

Water solubility

ESOL
LogS: -1.94
Solubility(mg/ml): 2.840000
Solubility(mol/l): 0.011500
Class: Very soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.580000
Solubility(mol/l): 0.006400
Class: Soluble

SilicosIT
LogS: -3.08
Solubility(mg/ml): 0.204000
Solubility(mol/l): 0.000824
Class: 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: 2.70

76107705

NC(=O)C[NH+]1CCC[C@@H]1C[C@H](c1ccccc1)O

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: 74.79
TPSA: 67.76

Lipophilicity

ILOGP: 1.71
XLOGP3: 0.96
WLOGP: -1.06

MLOGP:-2.82
Silicos ITLogP: 1.30
Consensus LogP:0.02

Water solubility

ESOL
LogS: -1.91
Solubility(mg/ml): 3.090000
Solubility(mol/l): 0.012400
Class: Very soluble

Ali
LogS: -1.97
Solubility(mg/ml): 2.670000
Solubility(mol/l): 0.010700
Class: Very soluble

SilicosIT
LogS: -2.49
Solubility(mg/ml): 0.805000
Solubility(mol/l): 0.003230
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: -7.14

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

58452543

NC(=O)C[NH+]1CCC(CC1)OCc1ccccc1

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: 2
MR: 74.71
TPSA: 56.76

Lipophilicity

ILOGP: 1.99
XLOGP3: 1.11
WLOGP: -0.80

MLOGP:-2.82
Silicos ITLogP: 1.50
Consensus LogP:0.20

Water solubility

ESOL
LogS: -2.00
Solubility(mg/ml): 2.480000
Solubility(mol/l): 0.009960
Class: Soluble

Ali
LogS: -1.90
Solubility(mg/ml): 3.180000
Solubility(mol/l): 0.012700
Class: Very soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.229000
Solubility(mol/l): 0.000920
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: -7.03

Druglikeness

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

Medicinal Chemistry

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

76375191

C[C@H](C[NH2+]C[C@@H]1CCN(C1)c1cccc(c1)C)O

Physiochemical Properties

Formula: C15H25N2O
Mol.Weight: 249.37
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.60
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 80.50
TPSA: 40.08

Lipophilicity

ILOGP: 2.87
XLOGP3: 2.12
WLOGP: 0.38

MLOGP:-1.76
Silicos ITLogP: 2.33
Consensus LogP:1.19

Water solubility

ESOL
LogS: -2.64
Solubility(mg/ml): 0.573000
Solubility(mol/l): 0.002300
Class: Soluble

Ali
LogS: -2.59
Solubility(mg/ml): 0.637000
Solubility(mol/l): 0.002550
Class: Soluble

SilicosIT
LogS: -3.73
Solubility(mg/ml): 0.046800
Solubility(mol/l): 0.000187
Class: Soluble

Phyarmacokinetics

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

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: 2.67

76691845

COc1ccccc1CC[C@H]1C[NH2+]CCCC1=O

Physiochemical Properties

Formula: C15H22NO2
Mol.Weight: 248.34
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 77.31
TPSA: 42.91

Lipophilicity

ILOGP: 2.62
XLOGP3: 1.93
WLOGP: 0.79

MLOGP:-1.85
Silicos ITLogP: 3.33
Consensus LogP:1.37

Water solubility

ESOL
LogS: -2.58
Solubility(mg/ml): 0.656000
Solubility(mol/l): 0.002640
Class: Soluble

Ali
LogS: -2.46
Solubility(mg/ml): 0.871000
Solubility(mol/l): 0.003510
Class: Soluble

SilicosIT
LogS: -4.72
Solubility(mg/ml): 0.004760
Solubility(mol/l): 0.000019
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.44

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: 2.45

79100132

CNC(=O)C[NH+]1CCC[C@@H]1COc1ccccc1

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: 75.24
TPSA: 42.77

Lipophilicity

ILOGP: 2.39
XLOGP3: 1.83
WLOGP: -0.52

MLOGP:-2.55
Silicos ITLogP: 1.69
Consensus LogP:0.57

Water solubility

ESOL
LogS: -2.39
Solubility(mg/ml): 1.020000
Solubility(mol/l): 0.004080
Class: Soluble

Ali
LogS: -2.35
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.004480
Class: Soluble

SilicosIT
LogS: -3.56
Solubility(mg/ml): 0.069500
Solubility(mol/l): 0.000279
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.52

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: 2.54

76625164

[NH3+]C[C@@H](c1cccn1C)CCc1ccccc1C

Physiochemical Properties

Formula: C16H23N2
Mol.Weight: 243.37
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 0
H-bond donors: 1
MR: 78.50
TPSA: 32.57

Lipophilicity

ILOGP: 2.64
XLOGP3: 2.49
WLOGP: 2.29

MLOGP:-1.12
Silicos ITLogP: 3.39
Consensus LogP:1.94

Water solubility

ESOL
LogS: -3.04
Solubility(mg/ml): 0.222000
Solubility(mol/l): 0.000912
Class: Soluble

Ali
LogS: -2.82
Solubility(mg/ml): 0.369000
Solubility(mol/l): 0.001520
Class: Soluble

SilicosIT
LogS: -4.98
Solubility(mg/ml): 0.002530
Solubility(mol/l): 0.000010
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: -6.02

Druglikeness

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

Medicinal Chemistry

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

37630747

NC(=O)C[C@H](C(=O)NC[C@@H]1Cc2c1cccc2)[NH3+]

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: 68.17
TPSA: 99.83

Lipophilicity

ILOGP: 1.15
XLOGP3: -1.16
WLOGP: -1.07

MLOGP:-3.59
Silicos ITLogP: 0.70
Consensus LogP:-0.79

Water solubility

ESOL
LogS: -0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.317000
Class: Very soluble

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

SilicosIT
LogS: -2.81
Solubility(mg/ml): 0.382000
Solubility(mol/l): 0.001540
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.78

19666749

N#C[C@H](CCOc1cccc2c1cccc2)N

Physiochemical Properties

Formula: C14H14N2O
Mol.Weight: 226.27
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.32
TPSA: 59.04

Lipophilicity

ILOGP: 1.98
XLOGP3: 2.42
WLOGP: 2.46

MLOGP:1.76
Silicos ITLogP: 2.50
Consensus LogP:2.22

Water solubility

ESOL
LogS: -2.94
Solubility(mg/ml): 0.261000
Solubility(mol/l): 0.001150
Class: Soluble

Ali
LogS: -3.30
Solubility(mg/ml): 0.113000
Solubility(mol/l): 0.000499
Class: Soluble

SilicosIT
LogS: -4.41
Solubility(mg/ml): 0.008880
Solubility(mol/l): 0.000039
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: -5.96

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: 2.31

76629019

CCNC(=O)[C@@H](c1c[nH]c2c1cccc2)CC[NH3+]

Physiochemical Properties

Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 3
MR: 74.27
TPSA: 72.53

Lipophilicity

ILOGP: 1.90
XLOGP3: 1.08
WLOGP: 1.02

MLOGP:-2.72
Silicos ITLogP: 2.47
Consensus LogP:0.75

Water solubility

ESOL
LogS: -2.02
Solubility(mg/ml): 2.340000
Solubility(mol/l): 0.009510
Class: Soluble

Ali
LogS: -2.20
Solubility(mg/ml): 1.570000
Solubility(mol/l): 0.006380
Class: Soluble

SilicosIT
LogS: -4.58
Solubility(mg/ml): 0.006460
Solubility(mol/l): 0.000026
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: -7.04

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

89567680

CNC(=O)NCC(=O)NC[C@@H]1Cc2c1cccc2

Physiochemical Properties

Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 7
H-bond acceptors: 2
H-bond donors: 3
MR: 67.49
TPSA: 70.23

Lipophilicity

ILOGP: 1.95
XLOGP3: 0.05
WLOGP: 0.37

MLOGP:0.90
Silicos ITLogP: 1.01
Consensus LogP:0.86

Water solubility

ESOL
LogS: -1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.064700
Class: Very soluble

Ali
LogS: -1.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.083600
Class: Very soluble

SilicosIT
LogS: -3.97
Solubility(mg/ml): 0.026300
Solubility(mol/l): 0.000106
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: -7.77

Druglikeness

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

37607092

O=C(C[C@@H]([NH3+])C)Nc1cccc2c1cccc2

Physiochemical Properties

Formula: C14H17N2O
Mol.Weight: 229.30
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 71.84
TPSA: 56.74

Lipophilicity

ILOGP: 2.18
XLOGP3: 1.80
WLOGP: 1.61

MLOGP:-1.52
Silicos ITLogP: 2.21
Consensus LogP:1.26

Water solubility

ESOL
LogS: -2.57
Solubility(mg/ml): 0.622000
Solubility(mol/l): 0.002710
Class: Soluble

Ali
LogS: -2.61
Solubility(mg/ml): 0.562000
Solubility(mol/l): 0.002450
Class: Soluble

SilicosIT
LogS: -4.56
Solubility(mg/ml): 0.006290
Solubility(mol/l): 0.000027
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: -6.42

Druglikeness

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

Medicinal Chemistry

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

19815038

C[C@@H]([C@H](c1nc2c(s1)ccc(c2)Cl)N)O

Physiochemical Properties

Formula: C10H11ClN2OS
Mol.Weight: 242.73
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.30
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 63.08
TPSA: 87.38

Lipophilicity

ILOGP: 2.05
XLOGP3: 1.68
WLOGP: 2.01

MLOGP:1.21
Silicos ITLogP: 3.05
Consensus LogP:2.00

Water solubility

ESOL
LogS: -2.72
Solubility(mg/ml): 0.468000
Solubility(mol/l): 0.001930
Class: Soluble

Ali
LogS: -3.13
Solubility(mg/ml): 0.180000
Solubility(mol/l): 0.000742
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: Yes
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: 3.14

76161840

CCOC(=O)[C@H](Cc1ccc2c(c1)ccn2C)N

Physiochemical Properties

Formula: C14H18N2O2
Mol.Weight: 246.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 71.39
TPSA: 57.25

Lipophilicity

ILOGP: 2.67
XLOGP3: 1.64
WLOGP: 1.61

MLOGP:1.37
Silicos ITLogP: 1.88
Consensus LogP:1.83

Water solubility

ESOL
LogS: -2.44
Solubility(mg/ml): 0.894000
Solubility(mol/l): 0.003630
Class: Soluble

Ali
LogS: -2.46
Solubility(mg/ml): 0.863000
Solubility(mol/l): 0.003510
Class: Soluble

SilicosIT
LogS: -3.43
Solubility(mg/ml): 0.092100
Solubility(mol/l): 0.000374
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: -6.64

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: 2.31

82445198

COCc1nc(sc1C[NH3+])Cc1ccccc1

Physiochemical Properties

Formula: C13H17N2OS
Mol.Weight: 249.35
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 71.36
TPSA: 78.00

Lipophilicity

ILOGP: 2.41
XLOGP3: 1.49
WLOGP: 1.32

MLOGP:-2.77
Silicos ITLogP: 3.96
Consensus LogP:1.28

Water solubility

ESOL
LogS: -2.47
Solubility(mg/ml): 0.838000
Solubility(mol/l): 0.003360
Class: Soluble

Ali
LogS: -2.74
Solubility(mg/ml): 0.459000
Solubility(mol/l): 0.001840
Class: Soluble

SilicosIT
LogS: -4.80
Solubility(mg/ml): 0.003950
Solubility(mol/l): 0.000016
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: -6.76

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: 3.12

83369368

C#CC[C@@H](C(=O)NCc1ccc2c(c1)cc[nH]2)[NH3+]

Physiochemical Properties

Formula: C14H16N3O
Mol.Weight: 242.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.21
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 3
MR: 72.43
TPSA: 72.53

Lipophilicity

ILOGP: 1.97
XLOGP3: 0.86
WLOGP: 0.35

MLOGP:-2.80
Silicos ITLogP: 2.30
Consensus LogP:0.54

Water solubility

ESOL
LogS: -1.92
Solubility(mg/ml): 2.890000
Solubility(mol/l): 0.011900
Class: Very soluble

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

SilicosIT
LogS: -3.87
Solubility(mg/ml): 0.032500
Solubility(mol/l): 0.000134
Class: 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: 1
Leadlikeness: 1
Synthetic Accessibility: 2.26

11848759

[NH3+][C@@H](c1ccc[nH]1)COc1ccccc1

Physiochemical Properties

Formula: C12H15N2O
Mol.Weight: 203.26
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 60.54
TPSA: 52.66

Lipophilicity

ILOGP: 2.02
XLOGP3: 1.31
WLOGP: 1.05

MLOGP:-2.77
Silicos ITLogP: 2.24
Consensus LogP:0.77

Water solubility

ESOL
LogS: -2.20
Solubility(mg/ml): 1.270000
Solubility(mol/l): 0.006250
Class: Soluble

Ali
LogS: -2.02
Solubility(mg/ml): 1.960000
Solubility(mol/l): 0.009630
Class: Soluble

SilicosIT
LogS: -3.96
Solubility(mg/ml): 0.022000
Solubility(mol/l): 0.000108
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: -6.61

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: 2.46

76625171

[NH3+]C[C@@H](c1cccn1C)CCc1cccc(c1)C

Physiochemical Properties

Formula: C16H23N2
Mol.Weight: 243.37
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 0
H-bond donors: 1
MR: 78.50
TPSA: 32.57

Lipophilicity

ILOGP: 2.92
XLOGP3: 2.49
WLOGP: 2.29

MLOGP:-1.12
Silicos ITLogP: 3.39
Consensus LogP:2.00

Water solubility

ESOL
LogS: -3.04
Solubility(mg/ml): 0.222000
Solubility(mol/l): 0.000912
Class: Soluble

Ali
LogS: -2.82
Solubility(mg/ml): 0.369000
Solubility(mol/l): 0.001520
Class: Soluble

SilicosIT
LogS: -4.98
Solubility(mg/ml): 0.002530
Solubility(mol/l): 0.000010
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: -6.02

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.80

76628045

[NH3+]C[C@@H](c1cc[nH]c1)COc1c(C)cccc1C

Physiochemical Properties

Formula: C15H21N2O
Mol.Weight: 245.34
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 75.28
TPSA: 52.66

Lipophilicity

ILOGP: 2.38
XLOGP3: 2.22
WLOGP: 2.04

MLOGP:-1.98
Silicos ITLogP: 3.59
Consensus LogP:1.65

Water solubility

ESOL
LogS: -2.88
Solubility(mg/ml): 0.322000
Solubility(mol/l): 0.001310
Class: Soluble

Ali
LogS: -2.96
Solubility(mg/ml): 0.269000
Solubility(mol/l): 0.001090
Class: Soluble

SilicosIT
LogS: -5.14
Solubility(mg/ml): 0.001760
Solubility(mol/l): 0.000007
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: -6.22

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: 2.71

51787178

C1CC[C@H](C[NH2+]1)OCc1cccc2c1nccc2

Physiochemical Properties

Formula: C15H19N2O
Mol.Weight: 243.32
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 77.39
TPSA: 38.73

Lipophilicity

ILOGP: 2.76
XLOGP3: 1.97
WLOGP: 0.94

MLOGP:-1.98
Silicos ITLogP: 3.06
Consensus LogP:1.35

Water solubility

ESOL
LogS: -2.80
Solubility(mg/ml): 0.383000
Solubility(mol/l): 0.001570
Class: Soluble

Ali
LogS: -2.41
Solubility(mg/ml): 0.949000
Solubility(mol/l): 0.003900
Class: Soluble

SilicosIT
LogS: -5.06
Solubility(mg/ml): 0.002110
Solubility(mol/l): 0.000009
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: -6.39

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: 2.50

96964761

NC(=O)N(c1c(C)[nH]c2c1cccc2)C[C@H]([NH3+])C

Physiochemical Properties

Formula: C13H19N4O
Mol.Weight: 247.32
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 74.35
TPSA: 89.76

Lipophilicity

ILOGP: 1.30
XLOGP3: 0.73
WLOGP: 0.99

MLOGP:-2.73
Silicos ITLogP: 0.94
Consensus LogP:0.25

Water solubility

ESOL
LogS: -1.94
Solubility(mg/ml): 2.840000
Solubility(mol/l): 0.011500
Class: Very soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.580000
Solubility(mol/l): 0.006400
Class: Soluble

SilicosIT
LogS: -3.08
Solubility(mg/ml): 0.204000
Solubility(mol/l): 0.000824
Class: 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: 2.78

96962743

CCC[C@H]([C@@H](c1cc2c([nH]1)cc(cc2)OC)O)[NH3+]

Physiochemical Properties

Formula: C14H21N2O2
Mol.Weight: 249.33
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 74.11
TPSA: 72.89

Lipophilicity

ILOGP: 2.48
XLOGP3: 1.58
WLOGP: 1.30

MLOGP:-2.78
Silicos ITLogP: 2.60
Consensus LogP:1.03

Water solubility

ESOL
LogS: -2.42
Solubility(mg/ml): 0.945000
Solubility(mol/l): 0.003790
Class: Soluble

Ali
LogS: -2.72
Solubility(mg/ml): 0.473000
Solubility(mol/l): 0.001900
Class: Soluble

SilicosIT
LogS: -3.78
Solubility(mg/ml): 0.041700
Solubility(mol/l): 0.000167
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.70

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: 2.94

37919224

Clc1cccc(c1)[C@@H](NCc1ncn[nH]1)C

Physiochemical Properties

Formula: C11H13ClN4
Mol.Weight: 236.70
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 63.26
TPSA: 53.60

Lipophilicity

ILOGP: 2.01
XLOGP3: 1.91
WLOGP: 1.83

MLOGP:1.69
Silicos ITLogP: 2.69
Consensus LogP:2.02

Water solubility

ESOL
LogS: -2.76
Solubility(mg/ml): 0.416000
Solubility(mol/l): 0.001760
Class: Soluble

Ali
LogS: -2.66
Solubility(mg/ml): 0.519000
Solubility(mol/l): 0.002190
Class: Soluble

SilicosIT
LogS: -4.89
Solubility(mg/ml): 0.003010
Solubility(mol/l): 0.000013
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: -6.39

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: 2.37

76614327

CNC(=O)C[C@H](c1c[nH]c2c1cccc2)C[NH3+]

Physiochemical Properties

Formula: C13H18N3O
Mol.Weight: 232.30
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 3
MR: 69.46
TPSA: 72.53

Lipophilicity

ILOGP: 1.53
XLOGP3: 0.41
WLOGP: 0.63

MLOGP:-2.98
Silicos ITLogP: 2.09
Consensus LogP:0.34

Water solubility

ESOL
LogS: -1.60
Solubility(mg/ml): 5.830000
Solubility(mol/l): 0.025100
Class: Very soluble

Ali
LogS: -1.50
Solubility(mg/ml): 7.350000
Solubility(mol/l): 0.031600
Class: Very soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.015500
Solubility(mol/l): 0.000067
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: -7.43

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.37

48722777

COc1ccccc1CNC(=O)c1n[nH]c(=O)[nH]1

Physiochemical Properties

Formula: C11H12N4O3
Mol.Weight: 248.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 63.18
TPSA: 99.87

Lipophilicity

ILOGP: 1.27
XLOGP3: 0.37
WLOGP: -0.12

MLOGP:-0.12
Silicos ITLogP: 1.58
Consensus LogP:0.60

Water solubility

ESOL
LogS: -1.73
Solubility(mg/ml): 4.580000
Solubility(mol/l): 0.018400
Class: Very soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.300000
Solubility(mol/l): 0.009280
Class: Soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.037100
Solubility(mol/l): 0.000149
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

83343804

c1ccc(cc1)CCCNc1ncn[nH]1

Physiochemical Properties

Formula: C11H14N4
Mol.Weight: 202.26
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 59.79
TPSA: 53.60

Lipophilicity

ILOGP: 1.30
XLOGP3: 2.62
WLOGP: 1.66

MLOGP:1.81
Silicos ITLogP: 2.23
Consensus LogP:1.92

Water solubility

ESOL
LogS: -2.96
Solubility(mg/ml): 0.223000
Solubility(mol/l): 0.001100
Class: Soluble

Ali
LogS: -3.40
Solubility(mg/ml): 0.081300
Solubility(mol/l): 0.000402
Class: Soluble

SilicosIT
LogS: -4.65
Solubility(mg/ml): 0.004520
Solubility(mol/l): 0.000022
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: 1.79

40430875

O=C([C@H]([NH3+])C)N[C@H](c1cccc2c1cccc2)C

Physiochemical Properties

Formula: C15H19N2O
Mol.Weight: 243.32
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 75.11
TPSA: 56.74

Lipophilicity

ILOGP: 2.38
XLOGP3: 2.18
WLOGP: 1.32

MLOGP:-1.53
Silicos ITLogP: 2.42
Consensus LogP:1.35

Water solubility

ESOL
LogS: -2.87
Solubility(mg/ml): 0.329000
Solubility(mol/l): 0.001350
Class: Soluble

Ali
LogS: -3.00
Solubility(mg/ml): 0.241000
Solubility(mol/l): 0.000989
Class: Soluble

SilicosIT
LogS: -4.59
Solubility(mg/ml): 0.006230
Solubility(mol/l): 0.000026
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: -6.24

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: 2.06

76629107

CCNC(=O)C[C@H](c1c[nH]c2c1cccc2)C[NH3+]

Physiochemical Properties

Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 3
MR: 74.27
TPSA: 72.53

Lipophilicity

ILOGP: 1.93
XLOGP3: 0.78
WLOGP: 1.02

MLOGP:-2.72
Silicos ITLogP: 2.47
Consensus LogP:0.70

Water solubility

ESOL
LogS: -1.83
Solubility(mg/ml): 3.620000
Solubility(mol/l): 0.014700
Class: Very soluble

Ali
LogS: -1.88
Solubility(mg/ml): 3.220000
Solubility(mol/l): 0.013100
Class: Very soluble

SilicosIT
LogS: -4.58
Solubility(mg/ml): 0.006460
Solubility(mol/l): 0.000026
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: -7.25

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: 2.45

37919225

Clc1cccc(c1)[C@H](NCc1ncn[nH]1)C

Physiochemical Properties

Formula: C11H13ClN4
Mol.Weight: 236.70
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 63.26
TPSA: 53.60

Lipophilicity

ILOGP: 1.52
XLOGP3: 1.91
WLOGP: 1.83

MLOGP:1.69
Silicos ITLogP: 2.69
Consensus LogP:1.93

Water solubility

ESOL
LogS: -2.76
Solubility(mg/ml): 0.416000
Solubility(mol/l): 0.001760
Class: Soluble

Ali
LogS: -2.66
Solubility(mg/ml): 0.519000
Solubility(mol/l): 0.002190
Class: Soluble

SilicosIT
LogS: -4.89
Solubility(mg/ml): 0.003010
Solubility(mol/l): 0.000013
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: -6.39

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: 2.37

83318535

COC(=O)[C@@H](c1cccc2c1cccc2)CC[NH3+]

Physiochemical Properties

Formula: C15H18NO2
Mol.Weight: 244.31
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 73.39
TPSA: 53.94

Lipophilicity

ILOGP: 2.49
XLOGP3: 2.41
WLOGP: 1.73

MLOGP:-1.12
Silicos ITLogP: 2.91
Consensus LogP:1.68

Water solubility

ESOL
LogS: -2.95
Solubility(mg/ml): 0.272000
Solubility(mol/l): 0.001110
Class: Soluble

Ali
LogS: -3.18
Solubility(mg/ml): 0.160000
Solubility(mol/l): 0.000653
Class: Soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.005410
Solubility(mol/l): 0.000022
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: -6.08

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: 2.32

83372728

[NH3+]C[C@@H](C(=O)NCc1ccc2c(c1)cccc2)O

Physiochemical Properties

Formula: C14H17N2O2
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 71.46
TPSA: 76.97

Lipophilicity

ILOGP: 1.47
XLOGP3: 0.73
WLOGP: -0.09

MLOGP:-2.64
Silicos ITLogP: 1.60
Consensus LogP:0.21

Water solubility

ESOL
LogS: -1.90
Solubility(mg/ml): 3.070000
Solubility(mol/l): 0.012500
Class: Very soluble

Ali
LogS: -1.93
Solubility(mg/ml): 2.910000
Solubility(mol/l): 0.011900
Class: Very soluble

SilicosIT
LogS: -4.00
Solubility(mg/ml): 0.024300
Solubility(mol/l): 0.000099
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.28

Druglikeness

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

Medicinal Chemistry

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

37807893

O[C@H]1C[NH2+][C@H](C1)C(=O)N(Cc1cccc(c1)C)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: 2
MR: 75.04
TPSA: 57.15

Lipophilicity

ILOGP: 2.46
XLOGP3: 0.73
WLOGP: -0.88

MLOGP:-2.82
Silicos ITLogP: 1.38
Consensus LogP:0.17

Water solubility

ESOL
LogS: -1.83
Solubility(mg/ml): 3.700000
Solubility(mol/l): 0.014800
Class: Very soluble

Ali
LogS: -1.51
Solubility(mg/ml): 7.730000
Solubility(mol/l): 0.031000
Class: Very soluble

SilicosIT
LogS: -2.99
Solubility(mg/ml): 0.254000
Solubility(mol/l): 0.001020
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: -7.30

Druglikeness

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

Medicinal Chemistry

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

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

96894886

[NH3+]C[C@@H](c1ccc2c(n1)c(C)ccc2)CC(=O)[O-]

Physiochemical Properties

Formula: C14H16N2O2
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 69.89
TPSA: 80.66

Lipophilicity

ILOGP: 1.82
XLOGP3: -1.08
WLOGP: 0.01

MLOGP:-2.35
Silicos ITLogP: 2.34
Consensus LogP:0.15

Water solubility

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

Ali
LogS: -0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.751000
Class: Very soluble

SilicosIT
LogS: -3.97
Solubility(mg/ml): 0.026400
Solubility(mol/l): 0.000108
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.56

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.37

42896641

O[C@H]1CCC[C@H]1[NH2+]CCOc1cccc(c1)C

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: 2
MR: 69.85
TPSA: 46.07

Lipophilicity

ILOGP: 3.07
XLOGP3: 2.12
WLOGP: 0.85

MLOGP:-2.02
Silicos ITLogP: 2.40
Consensus LogP:1.28

Water solubility

ESOL
LogS: -2.57
Solubility(mg/ml): 0.633000
Solubility(mol/l): 0.002680
Class: Soluble

Ali
LogS: -2.72
Solubility(mg/ml): 0.452000
Solubility(mol/l): 0.001910
Class: Soluble

SilicosIT
LogS: -3.75
Solubility(mg/ml): 0.042500
Solubility(mol/l): 0.000180
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: -6.24

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: 2.54

76627954

[NH3+]C[C@@H](c1[nH]ccc1)COc1c(C)cccc1C

Physiochemical Properties

Formula: C15H21N2O
Mol.Weight: 245.34
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 75.28
TPSA: 52.66

Lipophilicity

ILOGP: 2.38
XLOGP3: 2.25
WLOGP: 2.04

MLOGP:-1.98
Silicos ITLogP: 3.59
Consensus LogP:1.66

Water solubility

ESOL
LogS: -2.90
Solubility(mg/ml): 0.308000
Solubility(mol/l): 0.001260
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.250000
Solubility(mol/l): 0.001020
Class: Soluble

SilicosIT
LogS: -5.14
Solubility(mg/ml): 0.001760
Solubility(mol/l): 0.000007
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: -6.20

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: 2.82

96984198

O=C1N(CCN1c1ccccc1C)[C@H]1C[NH2+]CC1

Physiochemical Properties

Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 1
MR: 83.44
TPSA: 40.16

Lipophilicity

ILOGP: 2.32
XLOGP3: 1.20
WLOGP: -0.57

MLOGP:-1.74
Silicos ITLogP: 1.45
Consensus LogP:0.53

Water solubility

ESOL
LogS: -2.24
Solubility(mg/ml): 1.420000
Solubility(mol/l): 0.005780
Class: Soluble

Ali
LogS: -1.64
Solubility(mg/ml): 5.650000
Solubility(mol/l): 0.022900
Class: Very soluble

SilicosIT
LogS: -3.11
Solubility(mg/ml): 0.190000
Solubility(mol/l): 0.000773
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: -6.95

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: 2.80

72357063

c1ccc(cc1)CC[NH+]1CCC[C@@H]1c1ccn[nH]1

Physiochemical Properties

Formula: C15H20N3
Mol.Weight: 242.34
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 77.74
TPSA: 33.12

Lipophilicity

ILOGP: 2.44
XLOGP3: 2.57
WLOGP: 0.67

MLOGP:-1.43
Silicos ITLogP: 3.16
Consensus LogP:1.48

Water solubility

ESOL
LogS: -3.15
Solubility(mg/ml): 0.172000
Solubility(mol/l): 0.000708
Class: Soluble

Ali
LogS: -2.91
Solubility(mg/ml): 0.296000
Solubility(mol/l): 0.001220
Class: Soluble

SilicosIT
LogS: -4.78
Solubility(mg/ml): 0.003990
Solubility(mol/l): 0.000017
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: -5.95

Druglikeness

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

Medicinal Chemistry

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

77363255

NCC(=O)OCCc1c(C)[nH]c2c1cccc2

Physiochemical Properties

Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 66.64
TPSA: 68.11

Lipophilicity

ILOGP: 2.11
XLOGP3: 1.69
WLOGP: 1.52

MLOGP:1.11
Silicos ITLogP: 2.71
Consensus LogP:1.83

Water solubility

ESOL
LogS: -2.41
Solubility(mg/ml): 0.911000
Solubility(mol/l): 0.003920
Class: Soluble

Ali
LogS: -2.74
Solubility(mg/ml): 0.427000
Solubility(mol/l): 0.001840
Class: Soluble

SilicosIT
LogS: -4.22
Solubility(mg/ml): 0.013900
Solubility(mol/l): 0.000060
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: -6.52

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: 2.05

37607768

O=C(C[C@H]([NH3+])C)Nc1ccc2c(c1)cccc2

Physiochemical Properties

Formula: C14H17N2O
Mol.Weight: 229.30
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 71.84
TPSA: 56.74

Lipophilicity

ILOGP: 2.13
XLOGP3: 2.33
WLOGP: 1.61

MLOGP:-1.52
Silicos ITLogP: 2.21
Consensus LogP:1.35

Water solubility

ESOL
LogS: -2.90
Solubility(mg/ml): 0.288000
Solubility(mol/l): 0.001260
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.158000
Solubility(mol/l): 0.000691
Class: Soluble

SilicosIT
LogS: -4.56
Solubility(mg/ml): 0.006290
Solubility(mol/l): 0.000027
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: -6.04

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: 1.93

61709188

O[C@@H]1CC[NH+](C1)Cc1onc(c1)c1ccccc1

Physiochemical Properties

Formula: C14H17N2O2
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 72.95
TPSA: 50.70

Lipophilicity

ILOGP: 2.68
XLOGP3: 1.42
WLOGP: -0.04

MLOGP:-2.54
Silicos ITLogP: 2.17
Consensus LogP:0.74

Water solubility

ESOL
LogS: -2.51
Solubility(mg/ml): 0.759000
Solubility(mol/l): 0.003090
Class: Soluble

Ali
LogS: -2.09
Solubility(mg/ml): 2.000000
Solubility(mol/l): 0.008140
Class: Soluble

SilicosIT
LogS: -3.81
Solubility(mg/ml): 0.038300
Solubility(mol/l): 0.000156
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: -6.79

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.16

71763467

[O-]C(=O)C[NH+]1CCO[C@H](C1)CCc1ccccc1

Physiochemical Properties

Formula: C14H19NO3
Mol.Weight: 249.31
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 71.63
TPSA: 53.80

Lipophilicity

ILOGP: 2.32
XLOGP3: -0.42
WLOGP: -1.73

MLOGP:-2.41
Silicos ITLogP: 1.95
Consensus LogP:-0.06

Water solubility

ESOL
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.091700
Class: Very soluble

Ali
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.569000
Class: Very soluble

SilicosIT
LogS: -2.95
Solubility(mg/ml): 0.282000
Solubility(mol/l): 0.001130
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: -8.12

Druglikeness

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

Medicinal Chemistry

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

76623667

[NH3+]C[C@@H](c1ccccc1)COc1ccccc1C

Physiochemical Properties

Formula: C16H20NO
Mol.Weight: 242.34
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 75.97
TPSA: 36.87

Lipophilicity

ILOGP: 2.67
XLOGP3: 3.07
WLOGP: 2.40

MLOGP:-0.50
Silicos ITLogP: 3.59
Consensus LogP:2.25

Water solubility

ESOL
LogS: -3.44
Solubility(mg/ml): 0.088000
Solubility(mol/l): 0.000363
Class: Soluble

Ali
LogS: -3.51
Solubility(mg/ml): 0.074700
Solubility(mol/l): 0.000308
Class: Soluble

SilicosIT
LogS: -5.55
Solubility(mg/ml): 0.000688
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: -5.60

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: 2.46

38010013

CC([C@H](C(=O)NC[C@H]1Cc2c(O1)cccc2)[NH3+])C

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: 2
MR: 71.59
TPSA: 65.97

Lipophilicity

ILOGP: 2.37
XLOGP3: 1.76
WLOGP: 0.37

MLOGP:-2.55
Silicos ITLogP: 1.84
Consensus LogP:0.76

Water solubility

ESOL
LogS: -2.41
Solubility(mg/ml): 0.967000
Solubility(mol/l): 0.003880
Class: Soluble

Ali
LogS: -2.76
Solubility(mg/ml): 0.430000
Solubility(mol/l): 0.001730
Class: Soluble

SilicosIT
LogS: -3.38
Solubility(mg/ml): 0.103000
Solubility(mol/l): 0.000415
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: -6.57

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: 2.99

42896431

O[C@@H]1COC[C@H]1[NH2+]CCOc1cccc(c1)C

Physiochemical Properties

Formula: C13H20NO3
Mol.Weight: 238.30
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 66.13
TPSA: 55.30

Lipophilicity

ILOGP: 2.38
XLOGP3: 0.90
WLOGP: -0.30

MLOGP:-3.13
Silicos ITLogP: 1.77
Consensus LogP:0.33

Water solubility

ESOL
LogS: -1.82
Solubility(mg/ml): 3.640000
Solubility(mol/l): 0.015300
Class: Very soluble

Ali
LogS: -1.65
Solubility(mg/ml): 5.380000
Solubility(mol/l): 0.022600
Class: Very soluble

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.148000
Solubility(mol/l): 0.000621
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: 2.85

76630039

[NH3+]C[C@@H](c1cccs1)CCc1ccccc1C

Physiochemical Properties

Formula: C15H20NS
Mol.Weight: 246.39
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 0
H-bond donors: 1
MR: 77.12
TPSA: 55.88

Lipophilicity

ILOGP: 2.88
XLOGP3: 3.43
WLOGP: 3.01

MLOGP:-0.44
Silicos ITLogP: 5.05
Consensus LogP:2.79

Water solubility

ESOL
LogS: -3.68
Solubility(mg/ml): 0.051800
Solubility(mol/l): 0.000210
Class: Soluble

Ali
LogS: -4.28
Solubility(mg/ml): 0.012800
Solubility(mol/l): 0.000052
Class: Moderately soluble

SilicosIT
LogS: -5.48
Solubility(mg/ml): 0.000816
Solubility(mol/l): 0.000003
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: -5.37

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.88

51788061

CCC(=O)Nc1cccc(c1)NCc1ccc[nH]1

Physiochemical Properties

Formula: C14H17N3O
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 3
MR: 73.71
TPSA: 56.92

Lipophilicity

ILOGP: 1.81
XLOGP3: 1.87
WLOGP: 2.44

MLOGP:1.19
Silicos ITLogP: 2.55
Consensus LogP:1.97

Water solubility

ESOL
LogS: -2.58
Solubility(mg/ml): 0.636000
Solubility(mol/l): 0.002610
Class: Soluble

Ali
LogS: -2.69
Solubility(mg/ml): 0.500000
Solubility(mol/l): 0.002060
Class: Soluble

SilicosIT
LogS: -5.38
Solubility(mg/ml): 0.001010
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.46

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.08

77343620

O=C1C[C@@H](CN1Cc1c[nH]c2c1cccc2)[NH3+]

Physiochemical Properties

Formula: C13H16N3O
Mol.Weight: 230.29
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 71.35
TPSA: 63.74

Lipophilicity

ILOGP: 1.67
XLOGP3: 0.18
WLOGP: -0.02

MLOGP:-2.98
Silicos ITLogP: 1.74
Consensus LogP:0.12

Water solubility

ESOL
LogS: -1.64
Solubility(mg/ml): 5.260000
Solubility(mol/l): 0.022900
Class: Very soluble

Ali
LogS: -1.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.083800
Class: Very soluble

SilicosIT
LogS: -3.44
Solubility(mg/ml): 0.083600
Solubility(mol/l): 0.000363
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18

83070730

[NH3+]CC[C@@H]1CCN(C1)c1cccc2c1cc[nH]2

Physiochemical Properties

Formula: C14H20N3
Mol.Weight: 230.33
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.43
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 2
MR: 76.52
TPSA: 46.67

Lipophilicity

ILOGP: 1.95
XLOGP3: 1.98
WLOGP: 1.25

MLOGP:-1.92
Silicos ITLogP: 2.42
Consensus LogP:1.14

Water solubility

ESOL
LogS: -2.71
Solubility(mg/ml): 0.450000
Solubility(mol/l): 0.001950
Class: Soluble

Ali
LogS: -2.59
Solubility(mg/ml): 0.598000
Solubility(mol/l): 0.002590
Class: Soluble

SilicosIT
LogS: -3.96
Solubility(mg/ml): 0.025500
Solubility(mol/l): 0.000111
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.30

Druglikeness

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

Medicinal Chemistry

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

23142419

COc1cccc(c1)CC(=O)Nc1[n-]ncn1

Physiochemical Properties

Formula: C11H11N4O2
Mol.Weight: 231.23
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 60.64
TPSA: 77.00

Lipophilicity

ILOGP: 0.88
XLOGP3: 1.06
WLOGP: 0.43

MLOGP:0.76
Silicos ITLogP: 1.43
Consensus LogP:0.91

Water solubility

ESOL
LogS: -2.09
Solubility(mg/ml): 1.880000
Solubility(mol/l): 0.008120
Class: Soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.250000
Solubility(mol/l): 0.005390
Class: Soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.027800
Solubility(mol/l): 0.000120
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: -6.96

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.95

72376728

C1CC[C@@H]([NH2+]1)c1ccnc(n1)Nc1ncccn1

Physiochemical Properties

Formula: C12H15N6
Mol.Weight: 243.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 72.12
TPSA: 80.20

Lipophilicity

ILOGP: 2.14
XLOGP3: 0.62
WLOGP: -0.30

MLOGP:-3.41
Silicos ITLogP: 1.06
Consensus LogP:0.02

Water solubility

ESOL
LogS: -2.03
Solubility(mg/ml): 2.250000
Solubility(mol/l): 0.009240
Class: Soluble

Ali
LogS: -1.88
Solubility(mg/ml): 3.220000
Solubility(mol/l): 0.013200
Class: Very soluble

SilicosIT
LogS: -4.41
Solubility(mg/ml): 0.009400
Solubility(mol/l): 0.000039
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: -7.34

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: 2.82

72381310

OCC[NH+]1CCC[C@@H](C1)c1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 76.72
TPSA: 53.35

Lipophilicity

ILOGP: 2.02
XLOGP3: 1.42
WLOGP: -0.06

MLOGP:-2.37
Silicos ITLogP: 2.35
Consensus LogP:0.67

Water solubility

ESOL
LogS: -2.43
Solubility(mg/ml): 0.907000
Solubility(mol/l): 0.003680
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.760000
Solubility(mol/l): 0.007160
Class: Soluble

SilicosIT
LogS: -3.65
Solubility(mg/ml): 0.055800
Solubility(mol/l): 0.000226
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: -6.79

Druglikeness

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

Medicinal Chemistry

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

83376386

N#Cc1cccc(c1)CNC(=O)C[C@H](C(=O)[O-])[NH3+]

Physiochemical Properties

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

Lipophilicity

ILOGP: 1.18
XLOGP3: -2.90
WLOGP: -2.23

MLOGP:-3.96
Silicos ITLogP: 0.46
Consensus LogP:-1.49

Water solubility

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

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

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

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21

77399416

C[NH2+]CCC(=O)NCc1cn(c2c1cccc2)C

Physiochemical Properties

Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 74.46
TPSA: 50.64

Lipophilicity

ILOGP: 2.58
XLOGP3: 0.62
WLOGP: 0.23

MLOGP:-2.72
Silicos ITLogP: 1.79
Consensus LogP:0.50

Water solubility

ESOL
LogS: -1.73
Solubility(mg/ml): 4.570000
Solubility(mol/l): 0.018500
Class: Very soluble

Ali
LogS: -1.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.055200
Class: Very soluble

SilicosIT
LogS: -4.50
Solubility(mg/ml): 0.007700
Solubility(mol/l): 0.000031
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: -7.36

Druglikeness

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

Medicinal Chemistry

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

82327681

Cc1cccc(c1)C[C@@H](C(=O)c1ccccn1)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: 2.46
XLOGP3: 2.32
WLOGP: 2.14

MLOGP:1.32
Silicos ITLogP: 3.04
Consensus LogP:2.25

Water solubility

ESOL
LogS: -3.02
Solubility(mg/ml): 0.229000
Solubility(mol/l): 0.000953
Class: Soluble

Ali
LogS: -3.13
Solubility(mg/ml): 0.176000
Solubility(mol/l): 0.000734
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: -6.12

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.37

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

34400414

OCCNC(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+]

Physiochemical Properties

Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 4
MR: 70.62
TPSA: 92.76

Lipophilicity

ILOGP: 1.39
XLOGP3: 0.29
WLOGP: -0.57

MLOGP:-3.81
Silicos ITLogP: 1.49
Consensus LogP:-0.24

Water solubility

ESOL
LogS: -1.54
Solubility(mg/ml): 7.220000
Solubility(mol/l): 0.029100
Class: Very soluble

Ali
LogS: -1.80
Solubility(mg/ml): 3.930000
Solubility(mol/l): 0.015800
Class: Very soluble

SilicosIT
LogS: -3.62
Solubility(mg/ml): 0.059700
Solubility(mol/l): 0.000240
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.61

Druglikeness

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

Medicinal Chemistry

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

38053484

N#Cc1cccc(c1)OCCn1ncc(c1)Cl

Physiochemical Properties

Formula: C12H10ClN3O
Mol.Weight: 247.68
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 0
MR: 64.03
TPSA: 50.84

Lipophilicity

ILOGP: 2.37
XLOGP3: 2.18
WLOGP: 2.49

MLOGP:1.33
Silicos ITLogP: 2.31
Consensus LogP:2.14

Water solubility

ESOL
LogS: -2.96
Solubility(mg/ml): 0.269000
Solubility(mol/l): 0.001090
Class: Soluble

Ali
LogS: -2.88
Solubility(mg/ml): 0.326000
Solubility(mol/l): 0.001320
Class: Soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.016200
Solubility(mol/l): 0.000065
Class: Moderately soluble

Phyarmacokinetics

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

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: 2.04

96985338

O=C([C@H](Cc1cn(c2c1cccc2)C)[NH3+])C(C)C

Physiochemical Properties

Formula: C15H21N2O
Mol.Weight: 245.34
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 76.37
TPSA: 49.64

Lipophilicity

ILOGP: 2.14
XLOGP3: 2.15
WLOGP: 1.56

MLOGP:-2.02
Silicos ITLogP: 2.54
Consensus LogP:1.27

Water solubility

ESOL
LogS: -2.82
Solubility(mg/ml): 0.370000
Solubility(mol/l): 0.001510
Class: Soluble

Ali
LogS: -2.82
Solubility(mg/ml): 0.367000
Solubility(mol/l): 0.001500
Class: Soluble

SilicosIT
LogS: -3.72
Solubility(mg/ml): 0.047100
Solubility(mol/l): 0.000192
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: -6.27

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: 2.67

37799937

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

Physiochemical Properties

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

Lipophilicity

ILOGP: 2.30
XLOGP3: 1.96
WLOGP: 1.28

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

Water solubility

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

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

SilicosIT
LogS: -4.23
Solubility(mg/ml): 0.014200
Solubility(mol/l): 0.000059
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.39

Druglikeness

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

Medicinal Chemistry

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

40495748

O=C([C@H]([NH3+])C)NCc1ccccc1n1cccn1

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: 2
MR: 69.92
TPSA: 74.56

Lipophilicity

ILOGP: 2.01
XLOGP3: 0.50
WLOGP: -0.03

MLOGP:-3.04
Silicos ITLogP: 0.72
Consensus LogP:0.03

Water solubility

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

Ali
LogS: -1.64
Solubility(mg/ml): 5.670000
Solubility(mol/l): 0.023100
Class: Very soluble

SilicosIT
LogS: -3.42
Solubility(mg/ml): 0.094300
Solubility(mol/l): 0.000385
Class: Soluble

Phyarmacokinetics

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

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: 2.34

20216875

O[C@@H](c1cccc2c1cccc2)[C@@H]([NH3+])C

Physiochemical Properties

Formula: C13H16NO
Mol.Weight: 202.27
Heavy atoms: 15
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 63.65
TPSA: 47.87

Lipophilicity

ILOGP: 1.81
XLOGP3: 1.81
WLOGP: 1.18

MLOGP:-1.49
Silicos ITLogP: 2.31
Consensus LogP:1.12

Water solubility

ESOL
LogS: -2.60
Solubility(mg/ml): 0.513000
Solubility(mol/l): 0.002540
Class: Soluble

Ali
LogS: -2.43
Solubility(mg/ml): 0.743000
Solubility(mol/l): 0.003680
Class: Soluble

SilicosIT
LogS: -3.63
Solubility(mg/ml): 0.047600
Solubility(mol/l): 0.000236
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: -6.25

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: 1.90

38009237

C[C@H](c1n[nH]cc1)[NH2+]C[C@H]1Cc2c(O1)cccc2

Physiochemical Properties

Formula: C14H18N3O
Mol.Weight: 244.31
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.90
TPSA: 54.52

Lipophilicity

ILOGP: 1.95
XLOGP3: 1.79
WLOGP: 0.71

MLOGP:-2.27
Silicos ITLogP: 2.71
Consensus LogP:0.98

Water solubility

ESOL
LogS: -2.67
Solubility(mg/ml): 0.522000
Solubility(mol/l): 0.002130
Class: Soluble

Ali
LogS: -2.55
Solubility(mg/ml): 0.683000
Solubility(mol/l): 0.002800
Class: Soluble

SilicosIT
LogS: -4.71
Solubility(mg/ml): 0.004740
Solubility(mol/l): 0.000019
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: -6.52

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: 3.07

72357064

c1ccc(cc1)CC[NH+]1CCC[C@H]1c1ccn[nH]1

Physiochemical Properties

Formula: C15H20N3
Mol.Weight: 242.34
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 77.74
TPSA: 33.12

Lipophilicity

ILOGP: 2.24
XLOGP3: 2.57
WLOGP: 0.67

MLOGP:-1.43
Silicos ITLogP: 3.16
Consensus LogP:1.44

Water solubility

ESOL
LogS: -3.15
Solubility(mg/ml): 0.172000
Solubility(mol/l): 0.000708
Class: Soluble

Ali
LogS: -2.91
Solubility(mg/ml): 0.296000
Solubility(mol/l): 0.001220
Class: Soluble

SilicosIT
LogS: -4.78
Solubility(mg/ml): 0.003990
Solubility(mol/l): 0.000017
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: -5.95

Druglikeness

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

Medicinal Chemistry

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

37805807

C[NH2+]CC(=O)N([C@H](c1cc2c(o1)cccc2)C)C

Physiochemical Properties

Formula: C14H19N2O2
Mol.Weight: 247.31
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 72.37
TPSA: 50.06

Lipophilicity

ILOGP: 2.47
XLOGP3: 1.66
WLOGP: 0.82

MLOGP:-2.72
Silicos ITLogP: 1.96
Consensus LogP:0.84

Water solubility

ESOL
LogS: -2.46
Solubility(mg/ml): 0.859000
Solubility(mol/l): 0.003470
Class: Soluble

Ali
LogS: -2.33
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.004730
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: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.63

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.98

76627984

[NH3+]C[C@@H](c1ccc[nH]1)COc1cccc(c1C)C

Physiochemical Properties

Formula: C15H21N2O
Mol.Weight: 245.34
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 75.28
TPSA: 52.66

Lipophilicity

ILOGP: 2.45
XLOGP3: 2.25
WLOGP: 2.04

MLOGP:-1.98
Silicos ITLogP: 3.59
Consensus LogP:1.67

Water solubility

ESOL
LogS: -2.90
Solubility(mg/ml): 0.308000
Solubility(mol/l): 0.001260
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.250000
Solubility(mol/l): 0.001020
Class: Soluble

SilicosIT
LogS: -5.14
Solubility(mg/ml): 0.001760
Solubility(mol/l): 0.000007
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: -6.20

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: 2.83

98096036

[NH3+]C[C@@H](C(=O)C)Cc1ccc2c(n1)cccc2

Physiochemical Properties

Formula: C14H17N2O
Mol.Weight: 229.30
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 70.10
TPSA: 57.60

Lipophilicity

ILOGP: 2.10
XLOGP3: 1.24
WLOGP: 1.22

MLOGP:-2.32
Silicos ITLogP: 2.82
Consensus LogP:1.01

Water solubility

ESOL
LogS: -2.21
Solubility(mg/ml): 1.400000
Solubility(mol/l): 0.006110
Class: Soluble

Ali
LogS: -2.05
Solubility(mg/ml): 2.060000
Solubility(mol/l): 0.008960
Class: Soluble

SilicosIT
LogS: -4.54
Solubility(mg/ml): 0.006570
Solubility(mol/l): 0.000029
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: -6.82

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: 2.34

76371868

C[C@@H](C[NH2+]C[C@@H]1CCN(C1)c1ccccc1)O

Physiochemical Properties

Formula: C14H23N2O
Mol.Weight: 235.35
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.57
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 75.53
TPSA: 40.08

Lipophilicity

ILOGP: 2.48
XLOGP3: 1.75
WLOGP: 0.08

MLOGP:-2.02
Silicos ITLogP: 1.83
Consensus LogP:0.82

Water solubility

ESOL
LogS: -2.33
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004650
Class: Soluble

Ali
LogS: -2.21
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.006180
Class: Soluble

SilicosIT
LogS: -3.34
Solubility(mg/ml): 0.107000
Solubility(mol/l): 0.000456
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: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58

37767098

C[C@@H](Cc1ccccc1C)NC(=O)[C@H]([NH3+])C

Physiochemical Properties

Formula: C13H21N2O
Mol.Weight: 221.32
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 67.38
TPSA: 56.74

Lipophilicity

ILOGP: 2.06
XLOGP3: 1.79
WLOGP: 0.67

MLOGP:-1.84
Silicos ITLogP: 2.15
Consensus LogP:0.97

Water solubility

ESOL
LogS: -2.29
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.005160
Class: Soluble

Ali
LogS: -2.60
Solubility(mg/ml): 0.556000
Solubility(mol/l): 0.002510
Class: Soluble

SilicosIT
LogS: -3.71
Solubility(mg/ml): 0.043200
Solubility(mol/l): 0.000195
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: 2.35

76622081

[NH3+]C[C@@H](c1ccncc1)CCc1ccccc1C

Physiochemical Properties

Formula: C16H21N2
Mol.Weight: 241.35
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 77.04
TPSA: 40.53

Lipophilicity

ILOGP: 2.40
XLOGP3: 2.64
WLOGP: 2.35

MLOGP:-1.16
Silicos ITLogP: 3.88
Consensus LogP:2.02

Water solubility

ESOL
LogS: -3.16
Solubility(mg/ml): 0.166000
Solubility(mol/l): 0.000687
Class: Soluble

Ali
LogS: -3.14
Solubility(mg/ml): 0.174000
Solubility(mol/l): 0.000721
Class: Soluble

SilicosIT
LogS: -5.84
Solubility(mg/ml): 0.000350
Solubility(mol/l): 0.000001
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: -5.90

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: 2.30

38009235

C[C@H](c1n[nH]cc1)[NH2+]C[C@@H]1Cc2c(O1)cccc2

Physiochemical Properties

Formula: C14H18N3O
Mol.Weight: 244.31
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 70.90
TPSA: 54.52

Lipophilicity

ILOGP: 2.27
XLOGP3: 1.79
WLOGP: 0.71

MLOGP:-2.27
Silicos ITLogP: 2.71
Consensus LogP:1.04

Water solubility

ESOL
LogS: -2.67
Solubility(mg/ml): 0.522000
Solubility(mol/l): 0.002130
Class: Soluble

Ali
LogS: -2.55
Solubility(mg/ml): 0.683000
Solubility(mol/l): 0.002800
Class: Soluble

SilicosIT
LogS: -4.71
Solubility(mg/ml): 0.004740
Solubility(mol/l): 0.000019
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: -6.52

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: 3.07

82299634

[O-]C(=O)[C@@H]([C@H](Cc1cc2c([nH]1)cccc2)[NH3+])[NH3+]

Physiochemical Properties

Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 65.45
TPSA: 111.20

Lipophilicity

ILOGP: 0.93
XLOGP3: -2.12
WLOGP: -2.32

MLOGP:-7.36
Silicos ITLogP: 0.88
Consensus LogP:-2.00

Water solubility

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

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

SilicosIT
LogS: -2.45
Solubility(mg/ml): 0.835000
Solubility(mol/l): 0.003560
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: -9.23

Druglikeness

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

Medicinal Chemistry

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

70829761

C[C@@H]1CCC[C@H]1[NH2+]CCOc1ccccc1

Physiochemical Properties

Formula: C14H22NO
Mol.Weight: 220.33
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.57
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 68.53
TPSA: 25.84

Lipophilicity

ILOGP: 3.15
XLOGP3: 3.17
WLOGP: 1.82

MLOGP:-1.14
Silicos ITLogP: 2.89
Consensus LogP:1.98

Water solubility

ESOL
LogS: -3.15
Solubility(mg/ml): 0.156000
Solubility(mol/l): 0.000707
Class: Soluble

Ali
LogS: -3.38
Solubility(mg/ml): 0.091100
Solubility(mol/l): 0.000414
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: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.39

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: 2.48

83374972

N#Cc1ccccc1CNC(=O)[C@H](CC(=O)N)[NH3+]

Physiochemical Properties

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

Lipophilicity

ILOGP: 0.52
XLOGP3: -1.27
WLOGP: -1.49

MLOGP:-4.37
Silicos ITLogP: 0.22
Consensus LogP:-1.28

Water solubility

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

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

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

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

83375401

C[NH2+][C@H](c1nnc(o1)[C@@H](c1cccc(c1)C)[NH3+])C

Physiochemical Properties

Formula: C13H20N4O
Mol.Weight: 248.32
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 71.32
TPSA: 83.17

Lipophilicity

ILOGP: 2.57
XLOGP3: 0.51
WLOGP: -0.69

MLOGP:-6.51
Silicos ITLogP: 1.88
Consensus LogP:-0.45

Water solubility

ESOL
LogS: -1.89
Solubility(mg/ml): 3.210000
Solubility(mol/l): 0.012900
Class: Very soluble

Ali
LogS: -1.83
Solubility(mg/ml): 3.700000
Solubility(mol/l): 0.014900
Class: Very soluble

SilicosIT
LogS: -4.34
Solubility(mg/ml): 0.011300
Solubility(mol/l): 0.000046
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: -7.45

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.53

37607093

O=C(C[C@H]([NH3+])C)Nc1cccc2c1cccc2

Physiochemical Properties

Formula: C14H17N2O
Mol.Weight: 229.30
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 71.84
TPSA: 56.74

Lipophilicity

ILOGP: 2.10
XLOGP3: 1.80
WLOGP: 1.61

MLOGP:-1.52
Silicos ITLogP: 2.21
Consensus LogP:1.24

Water solubility

ESOL
LogS: -2.57
Solubility(mg/ml): 0.622000
Solubility(mol/l): 0.002710
Class: Soluble

Ali
LogS: -2.61
Solubility(mg/ml): 0.562000
Solubility(mol/l): 0.002450
Class: Soluble

SilicosIT
LogS: -4.56
Solubility(mg/ml): 0.006290
Solubility(mol/l): 0.000027
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: -6.42

Druglikeness

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

Medicinal Chemistry

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

32100517

Cc1cccc(c1)[C@H](CNCc1cccnc1)O

Physiochemical Properties

Formula: C15H18N2O
Mol.Weight: 242.32
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 72.23
TPSA: 45.15

Lipophilicity

ILOGP: 2.61
XLOGP3: 1.43
WLOGP: 1.74

MLOGP:1.40
Silicos ITLogP: 2.95
Consensus LogP:2.03

Water solubility

ESOL
LogS: -2.41
Solubility(mg/ml): 0.950000
Solubility(mol/l): 0.003920
Class: Soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.520000
Solubility(mol/l): 0.010400
Class: Very soluble

SilicosIT
LogS: -5.27
Solubility(mg/ml): 0.001300
Solubility(mol/l): 0.000005
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: -6.76

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: 2.22

78577802

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

Physiochemical Properties

Formula: C13H16N2O3
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 65.82
TPSA: 67.43

Lipophilicity

ILOGP: 2.12
XLOGP3: 0.65
WLOGP: 0.24

MLOGP:0.36
Silicos ITLogP: 1.42
Consensus LogP:0.96

Water solubility

ESOL
LogS: -1.64
Solubility(mg/ml): 5.690000
Solubility(mol/l): 0.022900
Class: Very soluble

Ali
LogS: -1.64
Solubility(mg/ml): 5.670000
Solubility(mol/l): 0.022800
Class: Very soluble

SilicosIT
LogS: -3.66
Solubility(mg/ml): 0.054100
Solubility(mol/l): 0.000218
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.35

Druglikeness

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

Medicinal Chemistry

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

11754551

O=C([C@H](Cc1c[nH]c2c1cccc2)[NH3+])NC1CC1

Physiochemical Properties

Formula: C14H18N3O
Mol.Weight: 244.31
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 3
MR: 72.15
TPSA: 72.53

Lipophilicity

ILOGP: 1.71
XLOGP3: 1.53
WLOGP: 0.54

MLOGP:-2.72
Silicos ITLogP: 2.24
Consensus LogP:0.66

Water solubility

ESOL
LogS: -2.36
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004380
Class: Soluble

Ali
LogS: -2.66
Solubility(mg/ml): 0.532000
Solubility(mol/l): 0.002180
Class: Soluble

SilicosIT
LogS: -3.98
Solubility(mg/ml): 0.025300
Solubility(mol/l): 0.000104
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: -6.70

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: 2.38

83358754

O[C@@H](c1ccccc1)CNC(=O)[C@H](CC#C)[NH3+]

Physiochemical Properties

Formula: C13H17N2O2
Mol.Weight: 233.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 66.54
TPSA: 76.97

Lipophilicity

ILOGP: 1.72
XLOGP3: 0.09
WLOGP: -0.77

MLOGP:-2.78
Silicos ITLogP: 1.26
Consensus LogP:-0.10

Water solubility

ESOL
LogS: -1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.061900
Class: Very soluble

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

SilicosIT
LogS: -2.46
Solubility(mg/ml): 0.807000
Solubility(mol/l): 0.003460
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.64

38010094

C[C@@H](CC(=O)NC[C@H]1Cc2c(O1)cccc2)[NH3+]

Physiochemical Properties

Formula: C13H19N2O2
Mol.Weight: 235.30
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 66.79
TPSA: 65.97

Lipophilicity

ILOGP: 2.05
XLOGP3: 0.73
WLOGP: 0.13

MLOGP:-2.82
Silicos ITLogP: 1.63
Consensus LogP:0.34

Water solubility

ESOL
LogS: -1.69
Solubility(mg/ml): 4.800000
Solubility(mol/l): 0.020400
Class: Very soluble

Ali
LogS: -1.69
Solubility(mg/ml): 4.760000
Solubility(mol/l): 0.020200
Class: Very soluble

SilicosIT
LogS: -3.35
Solubility(mg/ml): 0.105000
Solubility(mol/l): 0.000445
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

57524427

CC([C@H](C(=O)NCCc1ccccc1C)[NH3+])C

Physiochemical Properties

Formula: C14H23N2O
Mol.Weight: 235.35
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 72.18
TPSA: 56.74

Lipophilicity

ILOGP: 2.21
XLOGP3: 2.32
WLOGP: 0.92

MLOGP:-1.58
Silicos ITLogP: 2.54
Consensus LogP:1.28

Water solubility

ESOL
LogS: -2.63
Solubility(mg/ml): 0.557000
Solubility(mol/l): 0.002370
Class: Soluble

Ali
LogS: -3.15
Solubility(mg/ml): 0.167000
Solubility(mol/l): 0.000708
Class: Soluble

SilicosIT
LogS: -4.11
Solubility(mg/ml): 0.018100
Solubility(mol/l): 0.000077
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: -6.09

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: 2.12

35134230

CCNC(=O)C[NH2+]Cc1ccc2c(c1)cccc2

Physiochemical Properties

Formula: C15H19N2O
Mol.Weight: 243.32
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 75.20
TPSA: 45.71

Lipophilicity

ILOGP: 2.34
XLOGP3: 2.25
WLOGP: 0.89

MLOGP:-1.53
Silicos ITLogP: 2.83
Consensus LogP:1.35

Water solubility

ESOL
LogS: -2.78
Solubility(mg/ml): 0.403000
Solubility(mol/l): 0.001650
Class: Soluble

Ali
LogS: -2.85
Solubility(mg/ml): 0.347000
Solubility(mol/l): 0.001430
Class: Soluble

SilicosIT
LogS: -5.73
Solubility(mg/ml): 0.000450
Solubility(mol/l): 0.000002
Class: Moderately soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.45

50150162

OC[C@@H]1CCC[NH+]1CC(=O)Cc1ccccc1

Physiochemical Properties

Formula: C14H20NO2
Mol.Weight: 234.31
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 72.08
TPSA: 41.74

Lipophilicity

ILOGP: 2.46
XLOGP3: 1.48
WLOGP: -0.54

MLOGP:-2.37
Silicos ITLogP: 2.32
Consensus LogP:0.67

Water solubility

ESOL
LogS: -2.16
Solubility(mg/ml): 1.630000
Solubility(mol/l): 0.006980
Class: Soluble

Ali
LogS: -1.96
Solubility(mg/ml): 2.550000
Solubility(mol/l): 0.010900
Class: Very soluble

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.145000
Solubility(mol/l): 0.000621
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: -6.68

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.20

37481840

NC(=O)C[C@H](C(=O)Nc1ccccc1C)[NH3+]

Physiochemical Properties

Formula: C11H16N3O2
Mol.Weight: 222.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 62.21
TPSA: 99.83

Lipophilicity

ILOGP: 0.85
XLOGP3: -1.18
WLOGP: -0.77

MLOGP:-3.49
Silicos ITLogP: 0.29
Consensus LogP:-0.86

Water solubility

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

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

SilicosIT
LogS: -2.48
Solubility(mg/ml): 0.741000
Solubility(mol/l): 0.003330
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.49

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.11

44339556

CCOC(=O)[C@H](Cc1cnc2c(c1)cccc2)[NH3+]

Physiochemical Properties

Formula: C14H17N2O2
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.29
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 71.19
TPSA: 66.83

Lipophilicity

ILOGP: 1.88
XLOGP3: 1.83
WLOGP: 0.95

MLOGP:-2.35
Silicos ITLogP: 2.36
Consensus LogP:0.93

Water solubility

ESOL
LogS: -2.59
Solubility(mg/ml): 0.624000
Solubility(mol/l): 0.002540
Class: Soluble

Ali
LogS: -2.85
Solubility(mg/ml): 0.344000
Solubility(mol/l): 0.001400
Class: Soluble

SilicosIT
LogS: -4.28
Solubility(mg/ml): 0.012800
Solubility(mol/l): 0.000052
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: -6.50

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: 2.43

76678478

O=C1CCC[NH2+]C[C@@H]1CCc1ccccc1C

Physiochemical Properties

Formula: C15H22NO
Mol.Weight: 232.34
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 75.79
TPSA: 33.68

Lipophilicity

ILOGP: 2.55
XLOGP3: 2.32
WLOGP: 1.09

MLOGP:-1.24
Silicos ITLogP: 3.81
Consensus LogP:1.71

Water solubility

ESOL
LogS: -2.81
Solubility(mg/ml): 0.364000
Solubility(mol/l): 0.001570
Class: Soluble

Ali
LogS: -2.67
Solubility(mg/ml): 0.501000
Solubility(mol/l): 0.002160
Class: Soluble

SilicosIT
LogS: -4.98
Solubility(mg/ml): 0.002440
Solubility(mol/l): 0.000011
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: -6.07

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: 2.36

12508036

NC(=O)CCCSc1nc2c([nH]1)cccc2

Physiochemical Properties

Formula: C11H13N3OS
Mol.Weight: 235.31
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 65.14
TPSA: 97.07

Lipophilicity

ILOGP: 1.28
XLOGP3: 1.31
WLOGP: 1.92

MLOGP:1.09
Silicos ITLogP: 2.23
Consensus LogP:1.57

Water solubility

ESOL
LogS: -2.21
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.006160
Class: Soluble

Ali
LogS: -2.95
Solubility(mg/ml): 0.265000
Solubility(mol/l): 0.001120
Class: Soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.034600
Solubility(mol/l): 0.000147
Class: 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: 2.20

37680043

CCOc1cccc(c1)CNc1cccc([nH+]1)C

Physiochemical Properties

Formula: C15H19N2O
Mol.Weight: 243.32
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 75.19
TPSA: 35.40

Lipophilicity

ILOGP: 2.96
XLOGP3: 3.40
WLOGP: 2.48

MLOGP:2.34
Silicos ITLogP: 3.40
Consensus LogP:2.91

Water solubility

ESOL
LogS: -3.65
Solubility(mg/ml): 0.054000
Solubility(mol/l): 0.000222
Class: Soluble

Ali
LogS: -3.82
Solubility(mg/ml): 0.036600
Solubility(mol/l): 0.000150
Class: Soluble

SilicosIT
LogS: -5.92
Solubility(mg/ml): 0.000290
Solubility(mol/l): 0.000001
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -5.37

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.08

82277619

O=C(c1ccc[nH]1)N[C@@H]1CCc2c1cccc2F

Physiochemical Properties

Formula: C14H13FN2O
Mol.Weight: 244.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 65.89
TPSA: 44.89

Lipophilicity

ILOGP: 2.34
XLOGP3: 2.34
WLOGP: 2.67

MLOGP:2.17
Silicos ITLogP: 3.27
Consensus LogP:2.56

Water solubility

ESOL
LogS: -3.08
Solubility(mg/ml): 0.202000
Solubility(mol/l): 0.000826
Class: Soluble

Ali
LogS: -2.92
Solubility(mg/ml): 0.292000
Solubility(mol/l): 0.001200
Class: Soluble

SilicosIT
LogS: -5.01
Solubility(mg/ml): 0.002390
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.13

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: 2.50

62430674

OCc1nnn(c1)CCOc1cccc(c1)N

Physiochemical Properties

Formula: C11H14N4O2
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 62.64
TPSA: 86.19

Lipophilicity

ILOGP: 1.61
XLOGP3: -0.24
WLOGP: 0.29

MLOGP:0.03
Silicos ITLogP: 0.29
Consensus LogP:0.40

Water solubility

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

Ali
LogS: -1.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.077200
Class: Very soluble

SilicosIT
LogS: -2.58
Solubility(mg/ml): 0.612000
Solubility(mol/l): 0.002610
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: -7.90

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: 2.44

83659052

COc1ccc2c(c1O)CCN[C@@H]2c1n[nH]cn1

Physiochemical Properties

Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 3
MR: 68.73
TPSA: 83.06

Lipophilicity

ILOGP: 1.09
XLOGP3: 0.74
WLOGP: 0.05

MLOGP:-0.09
Silicos ITLogP: 1.51
Consensus LogP:0.66

Water solubility

ESOL
LogS: -2.15
Solubility(mg/ml): 1.730000
Solubility(mol/l): 0.007030
Class: Soluble

Ali
LogS: -2.06
Solubility(mg/ml): 2.130000
Solubility(mol/l): 0.008640
Class: Soluble

SilicosIT
LogS: -3.59
Solubility(mg/ml): 0.063300
Solubility(mol/l): 0.000257
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: -7.28

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: 2.86

82345247

[NH3+]CC[C@H](c1c[nH]c2c1cc(C)cc2)N(C)C

Physiochemical Properties

Formula: C14H22N3
Mol.Weight: 232.34
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 74.32
TPSA: 46.67

Lipophilicity

ILOGP: 2.28
XLOGP3: 1.70
WLOGP: 1.39

MLOGP:-2.19
Silicos ITLogP: 2.61
Consensus LogP:1.16

Water solubility

ESOL
LogS: -2.48
Solubility(mg/ml): 0.771000
Solubility(mol/l): 0.003320
Class: Soluble

Ali
LogS: -2.30
Solubility(mg/ml): 1.180000
Solubility(mol/l): 0.005070
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012000
Solubility(mol/l): 0.000052
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: -6.51

Druglikeness

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

Medicinal Chemistry

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

53567352

[NH3+]CC[C@H](c1c[nH]c2c1cc(C)cc2)N(C)C

Physiochemical Properties

Formula: C14H22N3
Mol.Weight: 232.34
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 74.32
TPSA: 46.67

Lipophilicity

ILOGP: 2.28
XLOGP3: 1.70
WLOGP: 1.39

MLOGP:-2.19
Silicos ITLogP: 2.61
Consensus LogP:1.16

Water solubility

ESOL
LogS: -2.48
Solubility(mg/ml): 0.771000
Solubility(mol/l): 0.003320
Class: Soluble

Ali
LogS: -2.30
Solubility(mg/ml): 1.180000
Solubility(mol/l): 0.005070
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012000
Solubility(mol/l): 0.000052
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: -6.51

Druglikeness

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

Medicinal Chemistry

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

76624781

[NH3+]C[C@@H](c1ccccn1)COc1ccccc1C

Physiochemical Properties

Formula: C15H19N2O
Mol.Weight: 243.32
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 73.76
TPSA: 49.76

Lipophilicity

ILOGP: 2.75
XLOGP3: 2.03
WLOGP: 1.79

MLOGP:-2.02
Silicos ITLogP: 3.03
Consensus LogP:1.52

Water solubility

ESOL
LogS: -2.79
Solubility(mg/ml): 0.394000
Solubility(mol/l): 0.001620
Class: Soluble

Ali
LogS: -2.70
Solubility(mg/ml): 0.482000
Solubility(mol/l): 0.001980
Class: Soluble

SilicosIT
LogS: -5.17
Solubility(mg/ml): 0.001630
Solubility(mol/l): 0.000007
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: 2.70

83378827

Cc1ccc(cn1)NCc1cccc2c1cccc2

Physiochemical Properties

Formula: C17H16N2
Mol.Weight: 248.32
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.12
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 80.50
TPSA: 24.92

Lipophilicity

ILOGP: 2.68
XLOGP3: 3.98
WLOGP: 3.81

MLOGP:2.84
Silicos ITLogP: 4.08
Consensus LogP:3.48

Water solubility

ESOL
LogS: -4.31
Solubility(mg/ml): 0.012100
Solubility(mol/l): 0.000049
Class: Moderately soluble

Ali
LogS: -4.20
Solubility(mg/ml): 0.015500
Solubility(mol/l): 0.000062
Class: Moderately soluble

SilicosIT
LogS: -7.07
Solubility(mg/ml): 0.000021
Solubility(mol/l): 0.000000
Class: Poorly soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -4.99

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: 2.05

76678497

O=C1CCC[NH2+]C[C@@H]1CCc1cccc(c1)C

Physiochemical Properties

Formula: C15H22NO
Mol.Weight: 232.34
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 75.79
TPSA: 33.68

Lipophilicity

ILOGP: 2.62
XLOGP3: 2.32
WLOGP: 1.09

MLOGP:-1.24
Silicos ITLogP: 3.81
Consensus LogP:1.72

Water solubility

ESOL
LogS: -2.81
Solubility(mg/ml): 0.364000
Solubility(mol/l): 0.001570
Class: Soluble

Ali
LogS: -2.67
Solubility(mg/ml): 0.501000
Solubility(mol/l): 0.002160
Class: Soluble

SilicosIT
LogS: -4.98
Solubility(mg/ml): 0.002440
Solubility(mol/l): 0.000011
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: -6.07

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: 2.27

83376925

OCCNC(=O)[C@@H](Cc1c[nH]c2c1cccc2)[NH3+]

Physiochemical Properties

Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 4
MR: 70.62
TPSA: 92.76

Lipophilicity

ILOGP: 1.21
XLOGP3: 0.29
WLOGP: -0.57

MLOGP:-3.81
Silicos ITLogP: 1.49
Consensus LogP:-0.28

Water solubility

ESOL
LogS: -1.54
Solubility(mg/ml): 7.220000
Solubility(mol/l): 0.029100
Class: Very soluble

Ali
LogS: -1.80
Solubility(mg/ml): 3.930000
Solubility(mol/l): 0.015800
Class: Very soluble

SilicosIT
LogS: -3.62
Solubility(mg/ml): 0.059700
Solubility(mol/l): 0.000240
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.61

Druglikeness

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

Medicinal Chemistry

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

96987236

O=C([C@H](Cc1ccc2c(c1)ccn2C)N)C1CC1

Physiochemical Properties

Formula: C15H18N2O
Mol.Weight: 242.32
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 72.99
TPSA: 48.02

Lipophilicity

ILOGP: 2.27
XLOGP3: 1.56
WLOGP: 1.96

MLOGP:1.66
Silicos ITLogP: 2.48
Consensus LogP:1.99

Water solubility

ESOL
LogS: -2.43
Solubility(mg/ml): 0.898000
Solubility(mol/l): 0.003710
Class: Soluble

Ali
LogS: -2.18
Solubility(mg/ml): 1.610000
Solubility(mol/l): 0.006630
Class: Soluble

SilicosIT
LogS: -3.49
Solubility(mg/ml): 0.077700
Solubility(mol/l): 0.000321
Class: Soluble

Phyarmacokinetics

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

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: 2.28

19667044

CN[C@@H](CCOc1c(C)ccc(c1C)C)C#N

Physiochemical Properties

Formula: C14H20N2O
Mol.Weight: 232.32
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 69.61
TPSA: 45.05

Lipophilicity

ILOGP: 2.71
XLOGP3: 2.74
WLOGP: 2.49

MLOGP:1.97
Silicos ITLogP: 3.34
Consensus LogP:2.65

Water solubility

ESOL
LogS: -2.94
Solubility(mg/ml): 0.268000
Solubility(mol/l): 0.001150
Class: Soluble

Ali
LogS: -3.34
Solubility(mg/ml): 0.106000
Solubility(mol/l): 0.000457
Class: Soluble

SilicosIT
LogS: -4.69
Solubility(mg/ml): 0.004740
Solubility(mol/l): 0.000020
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: -5.77

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.50

50249095

[NH3+]C[C@@H]1CCN(C1)Cc1cccc2c1nccc2

Physiochemical Properties

Formula: C15H20N3
Mol.Weight: 242.34
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 79.41
TPSA: 43.77

Lipophilicity

ILOGP: 2.53
XLOGP3: 1.47
WLOGP: 0.77

MLOGP:-1.98
Silicos ITLogP: 2.35
Consensus LogP:1.03

Water solubility

ESOL
LogS: -2.48
Solubility(mg/ml): 0.799000
Solubility(mol/l): 0.003300
Class: Soluble

Ali
LogS: -2.00
Solubility(mg/ml): 2.450000
Solubility(mol/l): 0.010100
Class: Very soluble

SilicosIT
LogS: -4.37
Solubility(mg/ml): 0.010300
Solubility(mol/l): 0.000043
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: -6.73

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: 2.23

50600138

O=C(N1CC[C@@H](C1)c1ccccc1)[C@H]1CCC[NH2+]1

Physiochemical Properties

Formula: C15H21N2O
Mol.Weight: 245.34
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 80.33
TPSA: 36.92

Lipophilicity

ILOGP: 2.67
XLOGP3: 1.73
WLOGP: -0.03

MLOGP:-1.71
Silicos ITLogP: 2.27
Consensus LogP:0.98

Water solubility

ESOL
LogS: -2.50
Solubility(mg/ml): 0.776000
Solubility(mol/l): 0.003160
Class: Soluble

Ali
LogS: -2.12
Solubility(mg/ml): 1.850000
Solubility(mol/l): 0.007560
Class: Soluble

SilicosIT
LogS: -3.50
Solubility(mg/ml): 0.078100
Solubility(mol/l): 0.000318
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: -6.57

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: 2.51

971267

O=C(c1ccc2c(n1)cccc2)Nn1cnnc1

Physiochemical Properties

Formula: C12H9N5O
Mol.Weight: 239.23
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 65.28
TPSA: 72.70

Lipophilicity

ILOGP: 1.55
XLOGP3: 1.30
WLOGP: 1.02

MLOGP:1.12
Silicos ITLogP: 0.50
Consensus LogP:1.10

Water solubility

ESOL
LogS: -2.56
Solubility(mg/ml): 0.658000
Solubility(mol/l): 0.002750
Class: Soluble

Ali
LogS: -2.43
Solubility(mg/ml): 0.895000
Solubility(mol/l): 0.003740
Class: Soluble

SilicosIT
LogS: -3.87
Solubility(mg/ml): 0.032600
Solubility(mol/l): 0.000136
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

5729795

COc1ccc(cc1)OCC(=O)Nc1[n-]ncn1

Physiochemical Properties

Formula: C11H11N4O3
Mol.Weight: 247.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 6
H-bond acceptors: 6
H-bond donors: 1
MR: 62.17
TPSA: 86.23

Lipophilicity

ILOGP: 0.11
XLOGP3: 1.17
WLOGP: 0.27

MLOGP:0.23
Silicos ITLogP: 0.97
Consensus LogP:0.55

Water solubility

ESOL
LogS: -2.17
Solubility(mg/ml): 1.690000
Solubility(mol/l): 0.006820
Class: Soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.656000
Solubility(mol/l): 0.002650
Class: Soluble

SilicosIT
LogS: -3.66
Solubility(mg/ml): 0.054200
Solubility(mol/l): 0.000219
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: 0.56

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18

35601976

C[C@H](C[NH2+][C@H](c1ccc2c(c1)cccc2)C)O

Physiochemical Properties

Formula: C15H20NO
Mol.Weight: 230.33
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 73.36
TPSA: 36.84

Lipophilicity

ILOGP: 2.57
XLOGP3: 2.68
WLOGP: 1.52

MLOGP:-0.97
Silicos ITLogP: 3.12
Consensus LogP:1.78

Water solubility

ESOL
LogS: -3.13
Solubility(mg/ml): 0.172000
Solubility(mol/l): 0.000745
Class: Soluble

Ali
LogS: -3.11
Solubility(mg/ml): 0.180000
Solubility(mol/l): 0.000784
Class: Soluble

SilicosIT
LogS: -4.83
Solubility(mg/ml): 0.003380
Solubility(mol/l): 0.000015
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: -5.80

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: 2.02

38010011

CC([C@H](C(=O)NC[C@@H]1Cc2c(O1)cccc2)[NH3+])C

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: 2
MR: 71.59
TPSA: 65.97

Lipophilicity

ILOGP: 1.99
XLOGP3: 1.76
WLOGP: 0.37

MLOGP:-2.55
Silicos ITLogP: 1.84
Consensus LogP:0.68

Water solubility

ESOL
LogS: -2.41
Solubility(mg/ml): 0.967000
Solubility(mol/l): 0.003880
Class: Soluble

Ali
LogS: -2.76
Solubility(mg/ml): 0.430000
Solubility(mol/l): 0.001730
Class: Soluble

SilicosIT
LogS: -3.38
Solubility(mg/ml): 0.103000
Solubility(mol/l): 0.000415
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: -6.57

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: 2.99

49238707

CNC(=O)[C@H]1CCC[NH+]1CCOc1ccccc1

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: 75.24
TPSA: 42.77

Lipophilicity

ILOGP: 2.45
XLOGP3: 1.80
WLOGP: -0.52

MLOGP:-2.55
Silicos ITLogP: 1.69
Consensus LogP:0.57

Water solubility

ESOL
LogS: -2.37
Solubility(mg/ml): 1.060000
Solubility(mol/l): 0.004260
Class: Soluble

Ali
LogS: -2.32
Solubility(mg/ml): 1.200000
Solubility(mol/l): 0.004820
Class: Soluble

SilicosIT
LogS: -3.56
Solubility(mg/ml): 0.069500
Solubility(mol/l): 0.000279
Class: Soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

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

76622059

[NH3+]C[C@@H](c1cccnc1)CCc1ccccc1C

Physiochemical Properties

Formula: C16H21N2
Mol.Weight: 241.35
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 77.04
TPSA: 40.53

Lipophilicity

ILOGP: 2.45
XLOGP3: 2.64
WLOGP: 2.35

MLOGP:-1.16
Silicos ITLogP: 3.88
Consensus LogP:2.03

Water solubility

ESOL
LogS: -3.16
Solubility(mg/ml): 0.166000
Solubility(mol/l): 0.000687
Class: Soluble

Ali
LogS: -3.14
Solubility(mg/ml): 0.174000
Solubility(mol/l): 0.000721
Class: Soluble

SilicosIT
LogS: -5.84
Solubility(mg/ml): 0.000350
Solubility(mol/l): 0.000001
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: -5.90

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: 2.55

83378426

OC[C@H](C(=O)NCCc1nc2c([nH]1)cccc2)[NH3+]

Physiochemical Properties

Formula: C12H17N4O2
Mol.Weight: 249.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 4
MR: 68.42
TPSA: 105.65

Lipophilicity

ILOGP: 0.99
XLOGP3: -0.46
WLOGP: -1.18

MLOGP:-4.22
Silicos ITLogP: 0.95
Consensus LogP:-0.78

Water solubility

ESOL
LogS: -1.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.085200
Class: Very soluble

Ali
LogS: -1.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.051000
Class: Very soluble

SilicosIT
LogS: -3.25
Solubility(mg/ml): 0.141000
Solubility(mol/l): 0.000568
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.15

Druglikeness

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

Medicinal Chemistry

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

35605577

O[C@@H](c1ccccc1)CNC(=O)[C@@H](C(C)C)[NH3+]

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: 3
MR: 68.38
TPSA: 76.97

Lipophilicity

ILOGP: 1.94
XLOGP3: 0.84
WLOGP: -0.22

MLOGP:-2.69
Silicos ITLogP: 1.26
Consensus LogP:0.23

Water solubility

ESOL
LogS: -1.71
Solubility(mg/ml): 4.670000
Solubility(mol/l): 0.019700
Class: Very soluble

Ali
LogS: -2.04
Solubility(mg/ml): 2.170000
Solubility(mol/l): 0.009140
Class: Soluble

SilicosIT
LogS: -2.80
Solubility(mg/ml): 0.380000
Solubility(mol/l): 0.001600
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.15

Druglikeness

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

Medicinal Chemistry

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

38053314

Clc1cnn(c1)CCOc1ccccc1N

Physiochemical Properties

Formula: C11H12ClN3O
Mol.Weight: 237.69
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 63.72
TPSA: 53.07

Lipophilicity

ILOGP: 2.11
XLOGP3: 1.78
WLOGP: 2.21

MLOGP:1.41
Silicos ITLogP: 1.59
Consensus LogP:1.82

Water solubility

ESOL
LogS: -2.68
Solubility(mg/ml): 0.497000
Solubility(mol/l): 0.002090
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.730000
Solubility(mol/l): 0.003070
Class: Soluble

SilicosIT
LogS: -3.74
Solubility(mg/ml): 0.043200
Solubility(mol/l): 0.000182
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.49

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: 1.99

82553180

OC[C@H]([NH2+]CCc1c(C)n(c2c1cccc2)C)C

Physiochemical Properties

Formula: C15H23N2O
Mol.Weight: 247.36
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.47
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 77.58
TPSA: 41.77

Lipophilicity

ILOGP: 2.94
XLOGP3: 1.98
WLOGP: 0.97

MLOGP:-1.94
Silicos ITLogP: 2.76
Consensus LogP:1.34

Water solubility

ESOL
LogS: -2.66
Solubility(mg/ml): 0.540000
Solubility(mol/l): 0.002180
Class: Soluble

Ali
LogS: -2.48
Solubility(mg/ml): 0.813000
Solubility(mol/l): 0.003290
Class: Soluble

SilicosIT
LogS: -4.37
Solubility(mg/ml): 0.010700
Solubility(mol/l): 0.000043
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: -6.40

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: 2.65

83071699

[NH3+][CH][C@@H](c1cn2c3c1cccc3CCC2)O

Physiochemical Properties

Formula: C13H16N2O
Mol.Weight: 216.28
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 64.70
TPSA: 52.80

Lipophilicity

ILOGP: 0.00
XLOGP3: 0.53
WLOGP: 0.41

MLOGP:-2.46
Silicos ITLogP: 1.77
Consensus LogP:0.05

Water solubility

ESOL
LogS: -1.80
Solubility(mg/ml): 3.440000
Solubility(mol/l): 0.015900
Class: Very soluble

Ali
LogS: -1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.061700
Class: Very soluble

SilicosIT
LogS: -2.81
Solubility(mg/ml): 0.332000
Solubility(mol/l): 0.001530
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: -7.24

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: 2.73

41299385

O=C([C@H]1CCC[NH2+]1)CCOc1c(C)cccc1C

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: 77.47
TPSA: 42.91

Lipophilicity

ILOGP: 2.93
XLOGP3: 2.40
WLOGP: 0.99

MLOGP:-1.85
Silicos ITLogP: 3.55
Consensus LogP:1.60

Water solubility

ESOL
LogS: -2.81
Solubility(mg/ml): 0.386000
Solubility(mol/l): 0.001550
Class: Soluble

Ali
LogS: -2.94
Solubility(mg/ml): 0.283000
Solubility(mol/l): 0.001140
Class: Soluble

SilicosIT
LogS: -4.61
Solubility(mg/ml): 0.006150
Solubility(mol/l): 0.000025
Class: Moderately soluble

Phyarmacokinetics

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

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: 2.63

20054047

NC(=O)c1ccccc1C[NH2+]Cc1ccccn1

Physiochemical Properties

Formula: C14H16N3O
Mol.Weight: 242.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 70.65
TPSA: 72.59

Lipophilicity

ILOGP: 1.77
XLOGP3: 0.63
WLOGP: 0.14

MLOGP:-2.80
Silicos ITLogP: 2.05
Consensus LogP:0.36

Water solubility

ESOL
LogS: -1.90
Solubility(mg/ml): 3.030000
Solubility(mol/l): 0.012500
Class: Very soluble

Ali
LogS: -1.73
Solubility(mg/ml): 4.520000
Solubility(mol/l): 0.018600
Class: Very soluble

SilicosIT
LogS: -5.00
Solubility(mg/ml): 0.002430
Solubility(mol/l): 0.000010
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: -7.33

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: 1.77

51789260

c1ccc([nH]1)CNc1ccc2c(c1)nccn2

Physiochemical Properties

Formula: C13H12N4
Mol.Weight: 224.26
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 67.68
TPSA: 53.60

Lipophilicity

ILOGP: 1.72
XLOGP3: 1.51
WLOGP: 2.23

MLOGP:0.67
Silicos ITLogP: 2.56
Consensus LogP:1.74

Water solubility

ESOL
LogS: -2.64
Solubility(mg/ml): 0.518000
Solubility(mol/l): 0.002310
Class: Soluble

Ali
LogS: -2.24
Solubility(mg/ml): 1.280000
Solubility(mol/l): 0.005710
Class: Soluble

SilicosIT
LogS: -5.52
Solubility(mg/ml): 0.000679
Solubility(mol/l): 0.000003
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
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: 1.98

83376971

C[C@@H](CNC(=O)[C@H](c1ccc2c(c1)cc[nH]2)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: 1.48
XLOGP3: 0.20
WLOGP: 0.34

MLOGP:-0.13
Silicos ITLogP: 1.32
Consensus LogP:0.64

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: 2.47

76354276

OCC[NH2+]C[C@@H]1CCN(C1)c1cc(C)cc(c1)C

Physiochemical Properties

Formula: C15H25N2O
Mol.Weight: 249.37
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.60
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 80.66
TPSA: 40.08

Lipophilicity

ILOGP: 2.81
XLOGP3: 2.05
WLOGP: 0.30

MLOGP:-1.76
Silicos ITLogP: 2.63
Consensus LogP:1.21

Water solubility

ESOL
LogS: -2.59
Solubility(mg/ml): 0.635000
Solubility(mol/l): 0.002550
Class: Soluble

Ali
LogS: -2.52
Solubility(mg/ml): 0.753000
Solubility(mol/l): 0.003020
Class: Soluble

SilicosIT
LogS: -4.08
Solubility(mg/ml): 0.020600
Solubility(mol/l): 0.000083
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: -6.37

Druglikeness

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

Medicinal Chemistry

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

83376961

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: 1.48
XLOGP3: 0.20
WLOGP: 0.34

MLOGP:-0.13
Silicos ITLogP: 1.32
Consensus LogP:0.64

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

96985337

O=C([C@@H](Cc1cn(c2c1cccc2)C)[NH3+])C(C)C

Physiochemical Properties

Formula: C15H21N2O
Mol.Weight: 245.34
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 76.37
TPSA: 49.64

Lipophilicity

ILOGP: 2.39
XLOGP3: 2.15
WLOGP: 1.56

MLOGP:-2.02
Silicos ITLogP: 2.54
Consensus LogP:1.33

Water solubility

ESOL
LogS: -2.82
Solubility(mg/ml): 0.370000
Solubility(mol/l): 0.001510
Class: Soluble

Ali
LogS: -2.82
Solubility(mg/ml): 0.367000
Solubility(mol/l): 0.001500
Class: Soluble

SilicosIT
LogS: -3.72
Solubility(mg/ml): 0.047100
Solubility(mol/l): 0.000192
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: -6.27

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: 2.67

77299788

C[C@@H](CC(=O)N(c1ccccc1)C)[NH2+]C

Physiochemical Properties

Formula: C12H19N2O
Mol.Weight: 207.29
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 64.14
TPSA: 36.92

Lipophilicity

ILOGP: 2.50
XLOGP3: 1.22
WLOGP: 0.62

MLOGP:-1.84
Silicos ITLogP: 1.42
Consensus LogP:0.78

Water solubility

ESOL
LogS: -1.86
Solubility(mg/ml): 2.860000
Solubility(mol/l): 0.013800
Class: Very soluble

Ali
LogS: -1.59
Solubility(mg/ml): 5.300000
Solubility(mol/l): 0.025600
Class: Very soluble

SilicosIT
LogS: -3.35
Solubility(mg/ml): 0.091500
Solubility(mol/l): 0.000442
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.70

Druglikeness

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

Medicinal Chemistry

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

82365541

COc1ccc2c(c1)c(c[nH]2)[C@@H](CC[NH3+])O

Physiochemical Properties

Formula: C12H17N2O2
Mol.Weight: 221.28
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 64.50
TPSA: 72.89

Lipophilicity

ILOGP: 1.75
XLOGP3: 0.59
WLOGP: 0.52

MLOGP:-3.31
Silicos ITLogP: 2.02
Consensus LogP:0.31

Water solubility

ESOL
LogS: -1.74
Solubility(mg/ml): 4.070000
Solubility(mol/l): 0.018400
Class: Very soluble

Ali
LogS: -1.69
Solubility(mg/ml): 4.480000
Solubility(mol/l): 0.020200
Class: Very soluble

SilicosIT
LogS: -3.34
Solubility(mg/ml): 0.100000
Solubility(mol/l): 0.000454
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.23

Druglikeness

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

Medicinal Chemistry

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

42896434

O[C@@H]1COC[C@@H]1[NH2+]CCOc1cccc(c1)C

Physiochemical Properties

Formula: C13H20NO3
Mol.Weight: 238.30
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 66.13
TPSA: 55.30

Lipophilicity

ILOGP: 2.70
XLOGP3: 0.90
WLOGP: -0.30

MLOGP:-3.13
Silicos ITLogP: 1.77
Consensus LogP:0.39

Water solubility

ESOL
LogS: -1.82
Solubility(mg/ml): 3.640000
Solubility(mol/l): 0.015300
Class: Very soluble

Ali
LogS: -1.65
Solubility(mg/ml): 5.380000
Solubility(mol/l): 0.022600
Class: Very soluble

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.148000
Solubility(mol/l): 0.000621
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: 2.85

72344404

C1COC[C@H](C[NH2+]1)Cc1cccc2c1nccc2

Physiochemical Properties

Formula: C15H19N2O
Mol.Weight: 243.32
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.40
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 77.39
TPSA: 38.73

Lipophilicity

ILOGP: 2.52
XLOGP3: 1.85
WLOGP: 0.61

MLOGP:-1.98
Silicos ITLogP: 3.16
Consensus LogP:1.23

Water solubility

ESOL
LogS: -2.79
Solubility(mg/ml): 0.392000
Solubility(mol/l): 0.001610
Class: Soluble

Ali
LogS: -2.28
Solubility(mg/ml): 1.260000
Solubility(mol/l): 0.005200
Class: Soluble

SilicosIT
LogS: -5.06
Solubility(mg/ml): 0.002110
Solubility(mol/l): 0.000009
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: -6.47

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: 2.56

76622090

[NH3+]C[C@@H](c1ccncc1)CCc1cccc(c1)C

Physiochemical Properties

Formula: C16H21N2
Mol.Weight: 241.35
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 77.04
TPSA: 40.53

Lipophilicity

ILOGP: 2.64
XLOGP3: 2.64
WLOGP: 2.35

MLOGP:-1.16
Silicos ITLogP: 3.88
Consensus LogP:2.07

Water solubility

ESOL
LogS: -3.16
Solubility(mg/ml): 0.166000
Solubility(mol/l): 0.000687
Class: Soluble

Ali
LogS: -3.14
Solubility(mg/ml): 0.174000
Solubility(mol/l): 0.000721
Class: Soluble

SilicosIT
LogS: -5.84
Solubility(mg/ml): 0.000350
Solubility(mol/l): 0.000001
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: -5.90

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: 2.21

76625672

C=CCN(C(=O)C[NH3+])Cc1c[nH]c2c1cccc2

Physiochemical Properties

Formula: C14H18N3O
Mol.Weight: 244.31
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.21
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 73.89
TPSA: 63.74

Lipophilicity

ILOGP: 1.70
XLOGP3: 0.98
WLOGP: 0.77

MLOGP:-2.80
Silicos ITLogP: 2.19
Consensus LogP:0.57

Water solubility

ESOL
LogS: -1.95
Solubility(mg/ml): 2.770000
Solubility(mol/l): 0.011300
Class: Very soluble

Ali
LogS: -1.91
Solubility(mg/ml): 3.030000
Solubility(mol/l): 0.012400
Class: Very soluble

SilicosIT
LogS: -3.88
Solubility(mg/ml): 0.032500
Solubility(mol/l): 0.000133
Class: 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: 1
Leadlikeness: 1
Synthetic Accessibility: 1.96

79100139

CNC(=O)C[NH+]1CCC[C@H]1COc1ccccc1

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: 75.24
TPSA: 42.77

Lipophilicity

ILOGP: 2.42
XLOGP3: 1.83
WLOGP: -0.52

MLOGP:-2.55
Silicos ITLogP: 1.69
Consensus LogP:0.57

Water solubility

ESOL
LogS: -2.39
Solubility(mg/ml): 1.020000
Solubility(mol/l): 0.004080
Class: Soluble

Ali
LogS: -2.35
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.004480
Class: Soluble

SilicosIT
LogS: -3.56
Solubility(mg/ml): 0.069500
Solubility(mol/l): 0.000279
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.52

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: 2.54

76613202

[NH3+]C[C@@H](c1cccn1C)CCc1ccccc1

Physiochemical Properties

Formula: C15H21N2
Mol.Weight: 229.34
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 0
H-bond donors: 1
MR: 73.53
TPSA: 32.57

Lipophilicity

ILOGP: 2.86
XLOGP3: 2.12
WLOGP: 1.98

MLOGP:-1.37
Silicos ITLogP: 2.89
Consensus LogP:1.70

Water solubility

ESOL
LogS: -2.75
Solubility(mg/ml): 0.411000
Solubility(mol/l): 0.001790
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.842000
Solubility(mol/l): 0.003670
Class: Soluble

SilicosIT
LogS: -4.60
Solubility(mg/ml): 0.005790
Solubility(mol/l): 0.000025
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: -6.19

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: 2.72

82550856

Nc1cccc(c1)[C@H](CNCc1cccnc1)O

Physiochemical Properties

Formula: C14H17N3O
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.21
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 71.67
TPSA: 71.17

Lipophilicity

ILOGP: 1.97
XLOGP3: 0.38
WLOGP: 1.02

MLOGP:0.56
Silicos ITLogP: 1.72
Consensus LogP:1.13

Water solubility

ESOL
LogS: -1.75
Solubility(mg/ml): 4.310000
Solubility(mol/l): 0.017700
Class: Very soluble

Ali
LogS: -1.44
Solubility(mg/ml): 8.830000
Solubility(mol/l): 0.036300
Class: Very soluble

SilicosIT
LogS: -4.52
Solubility(mg/ml): 0.007280
Solubility(mol/l): 0.000030
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: -7.51

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: 2.21

71691385

OCC[NH2+][C@@H]([C@@H](c1ccc2c(c1)cccc2)O)C

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: 74.53
TPSA: 57.07

Lipophilicity

ILOGP: 2.22
XLOGP3: 1.63
WLOGP: 0.49

MLOGP:-1.85
Silicos ITLogP: 2.51
Consensus LogP:1.00

Water solubility

ESOL
LogS: -2.48
Solubility(mg/ml): 0.825000
Solubility(mol/l): 0.003350
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.892000
Solubility(mol/l): 0.003620
Class: Soluble

SilicosIT
LogS: -4.27
Solubility(mg/ml): 0.013100
Solubility(mol/l): 0.000053
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: -6.65

Druglikeness

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

Medicinal Chemistry

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

76616446

[NH3+]CC[C@H](c1ccccc1)C(=O)NC(C)(C)C

Physiochemical Properties

Formula: C14H23N2O
Mol.Weight: 235.35
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 72.06
TPSA: 56.74

Lipophilicity

ILOGP: 2.45
XLOGP3: 1.57
WLOGP: 1.32

MLOGP:-1.58
Silicos ITLogP: 2.26
Consensus LogP:1.20

Water solubility

ESOL
LogS: -2.15
Solubility(mg/ml): 1.650000
Solubility(mol/l): 0.007020
Class: Soluble

Ali
LogS: -2.37
Solubility(mg/ml): 0.999000
Solubility(mol/l): 0.004250
Class: Soluble

SilicosIT
LogS: -4.11
Solubility(mg/ml): 0.018100
Solubility(mol/l): 0.000077
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: -6.62

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21

76622069

[NH3+]C[C@@H](c1cccnc1)CCc1cccc(c1)C

Physiochemical Properties

Formula: C16H21N2
Mol.Weight: 241.35
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 77.04
TPSA: 40.53

Lipophilicity

ILOGP: 2.57
XLOGP3: 2.64
WLOGP: 2.35

MLOGP:-1.16
Silicos ITLogP: 3.88
Consensus LogP:2.06

Water solubility

ESOL
LogS: -3.16
Solubility(mg/ml): 0.166000
Solubility(mol/l): 0.000687
Class: Soluble

Ali
LogS: -3.14
Solubility(mg/ml): 0.174000
Solubility(mol/l): 0.000721
Class: Soluble

SilicosIT
LogS: -5.84
Solubility(mg/ml): 0.000350
Solubility(mol/l): 0.000001
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: -5.90

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: 2.46

76688855

O[C@H]1CC[NH2+]C[C@@H]1CCc1c[nH]c2c1cccc2

Physiochemical Properties

Formula: C15H21N2O
Mol.Weight: 245.34
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.47
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 3
MR: 78.83
TPSA: 52.63

Lipophilicity

ILOGP: 2.18
XLOGP3: 2.14
WLOGP: 0.66

MLOGP:-1.94
Silicos ITLogP: 3.06
Consensus LogP:1.22

Water solubility

ESOL
LogS: -2.88
Solubility(mg/ml): 0.322000
Solubility(mol/l): 0.001310
Class: Soluble

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

SilicosIT
LogS: -4.50
Solubility(mg/ml): 0.007700
Solubility(mol/l): 0.000031
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.28

Druglikeness

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

Medicinal Chemistry

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

76688885

O[C@@H]1CCC[NH2+]C[C@@H]1Cc1c[nH]c2c1cccc2

Physiochemical Properties

Formula: C15H21N2O
Mol.Weight: 245.34
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.47
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 3
MR: 78.83
TPSA: 52.63

Lipophilicity

ILOGP: 2.18
XLOGP3: 2.01
WLOGP: 0.66

MLOGP:-1.94
Silicos ITLogP: 2.94
Consensus LogP:1.17

Water solubility

ESOL
LogS: -2.87
Solubility(mg/ml): 0.334000
Solubility(mol/l): 0.001360
Class: Soluble

Ali
LogS: -2.74
Solubility(mg/ml): 0.444000
Solubility(mol/l): 0.001810
Class: Soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.010300
Solubility(mol/l): 0.000042
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
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: 2.84

77364021

C[NH2+][C@H](CC(=O)N1CCCc2c1cccc2)C

Physiochemical Properties

Formula: C14H21N2O
Mol.Weight: 233.33
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 74.73
TPSA: 36.92

Lipophilicity

ILOGP: 2.69
XLOGP3: 1.61
WLOGP: 0.56

MLOGP:-1.70
Silicos ITLogP: 2.26
Consensus LogP:1.08

Water solubility

ESOL
LogS: -2.30
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.005030
Class: Soluble

Ali
LogS: -2.00
Solubility(mg/ml): 2.350000
Solubility(mol/l): 0.010100
Class: Very soluble

SilicosIT
LogS: -3.80
Solubility(mg/ml): 0.037100
Solubility(mol/l): 0.000159
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: -6.58

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: 2.55

33465046

Cc1ccccc1OCC[C@@H](C1CCCC1)[NH3+]

Physiochemical Properties

Formula: C15H24NO
Mol.Weight: 234.36
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.60
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 73.40
TPSA: 36.87

Lipophilicity

ILOGP: 3.15
XLOGP3: 3.57
WLOGP: 2.56

MLOGP:-0.88
Silicos ITLogP: 3.43
Consensus LogP:2.37

Water solubility

ESOL
LogS: -3.47
Solubility(mg/ml): 0.078800
Solubility(mol/l): 0.000336
Class: Soluble

Ali
LogS: -4.03
Solubility(mg/ml): 0.021900
Solubility(mol/l): 0.000093
Class: Moderately soluble

SilicosIT
LogS: -4.19
Solubility(mg/ml): 0.015200
Solubility(mol/l): 0.000065
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: -5.19

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: 2.55

44287873

CCC[NH2+]CC(=O)Nc1ccc2c(c1)cccc2

Physiochemical Properties

Formula: C15H19N2O
Mol.Weight: 243.32
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 76.74
TPSA: 45.71

Lipophilicity

ILOGP: 2.31
XLOGP3: 2.84
WLOGP: 1.56

MLOGP:-1.26
Silicos ITLogP: 2.83
Consensus LogP:1.66

Water solubility

ESOL
LogS: -3.15
Solubility(mg/ml): 0.171000
Solubility(mol/l): 0.000703
Class: Soluble

Ali
LogS: -3.46
Solubility(mg/ml): 0.084700
Solubility(mol/l): 0.000348
Class: Soluble

SilicosIT
LogS: -5.73
Solubility(mg/ml): 0.000450
Solubility(mol/l): 0.000002
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: -5.77

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.67

82546718

OC[C@@H]([NH2+]CCc1c(C)[nH]c2c1cccc2)C

Physiochemical Properties

Formula: C14H21N2O
Mol.Weight: 233.33
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 3
MR: 72.68
TPSA: 52.63

Lipophilicity

ILOGP: 2.30
XLOGP3: 2.03
WLOGP: 0.96

MLOGP:-2.19
Silicos ITLogP: 3.29
Consensus LogP:1.28

Water solubility

ESOL
LogS: -2.63
Solubility(mg/ml): 0.550000
Solubility(mol/l): 0.002360
Class: Soluble

Ali
LogS: -2.76
Solubility(mg/ml): 0.403000
Solubility(mol/l): 0.001730
Class: Soluble

SilicosIT
LogS: -4.80
Solubility(mg/ml): 0.003660
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: -6.28

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: 2.43

28522145

Cc1cccc(c1)COCC[C@H]1CCCC[NH2+]1

Physiochemical Properties

Formula: C15H24NO
Mol.Weight: 234.36
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.60
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 76.67
TPSA: 25.84

Lipophilicity

ILOGP: 3.20
XLOGP3: 2.78
WLOGP: 1.48

MLOGP:-1.15
Silicos ITLogP: 3.77
Consensus LogP:2.02

Water solubility

ESOL
LogS: -2.98
Solubility(mg/ml): 0.248000
Solubility(mol/l): 0.001060
Class: Soluble

Ali
LogS: -2.98
Solubility(mg/ml): 0.246000
Solubility(mol/l): 0.001050
Class: Soluble

SilicosIT
LogS: -4.96
Solubility(mg/ml): 0.002600
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: -5.76

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: 2.73

76626661

[NH3+]C[C@@H](c1cccnc1)CCc1ccccc1F

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: 72.03
TPSA: 40.53

Lipophilicity

ILOGP: 2.50
XLOGP3: 2.38
WLOGP: 2.60

MLOGP:-1.01
Silicos ITLogP: 3.78
Consensus LogP:2.05

Water solubility

ESOL
LogS: -3.02
Solubility(mg/ml): 0.232000
Solubility(mol/l): 0.000947
Class: Soluble

Ali
LogS: -2.87
Solubility(mg/ml): 0.329000
Solubility(mol/l): 0.001340
Class: Soluble

SilicosIT
LogS: -5.73
Solubility(mg/ml): 0.000456
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: -6.11

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: 2.56

82302220

C[C@@H](c1ccccc1)NC(=O)[C@@H](CC(=O)[O-])[NH3+]

Physiochemical Properties

Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 62.24
TPSA: 96.87

Lipophilicity

ILOGP: 1.30
XLOGP3: -2.22
WLOGP: -1.71

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

Water solubility

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

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

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

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.32

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22

95534764

CC([C@H](c1n[nH]c(n1)c1ccccc1C)[NH3+])C

Physiochemical Properties

Formula: C13H19N4
Mol.Weight: 231.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 70.14
TPSA: 69.21

Lipophilicity

ILOGP: 1.92
XLOGP3: 2.27
WLOGP: 1.39

MLOGP:-1.72
Silicos ITLogP: 2.79
Consensus LogP:1.33

Water solubility

ESOL
LogS: -2.99
Solubility(mg/ml): 0.239000
Solubility(mol/l): 0.001030
Class: Soluble

Ali
LogS: -3.36
Solubility(mg/ml): 0.101000
Solubility(mol/l): 0.000436
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.011900
Solubility(mol/l): 0.000052
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: 3.32

75655327

C1Cc2cc3OCOc3cc2[C@H](N1)c1n[nH]cn1

Physiochemical Properties

Formula: C12H12N4O2
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 1
H-bond acceptors: 5
H-bond donors: 2
MR: 66.27
TPSA: 72.06

Lipophilicity

ILOGP: 1.37
XLOGP3: 0.93
WLOGP: 0.06

MLOGP:0.31
Silicos ITLogP: 1.90
Consensus LogP:0.91

Water solubility

ESOL
LogS: -2.33
Solubility(mg/ml): 1.150000
Solubility(mol/l): 0.004720
Class: Soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.280000
Solubility(mol/l): 0.009340
Class: Soluble

SilicosIT
LogS: -3.79
Solubility(mg/ml): 0.039600
Solubility(mol/l): 0.000162
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
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: 2.95

37469951

O=C(N([C@H]1C[NH2+]CC1)C)Oc1ccccc1

Physiochemical Properties

Formula: C12H17N2O2
Mol.Weight: 221.28
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 66.02
TPSA: 46.15

Lipophilicity

ILOGP: 2.43
XLOGP3: 1.45
WLOGP: 0.07

MLOGP:-2.28
Silicos ITLogP: 0.96
Consensus LogP:0.53

Water solubility

ESOL
LogS: -2.14
Solubility(mg/ml): 1.610000
Solubility(mol/l): 0.007260
Class: Soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.090000
Solubility(mol/l): 0.009440
Class: Soluble

SilicosIT
LogS: -2.75
Solubility(mg/ml): 0.395000
Solubility(mol/l): 0.001790
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.62

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.67

37767077

C[C@@H](Cc1ccccc1C)NC(=O)[C@H](C(C)C)[NH3+]

Physiochemical Properties

Formula: C15H25N2O
Mol.Weight: 249.37
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 76.99
TPSA: 56.74

Lipophilicity

ILOGP: 2.53
XLOGP3: 2.75
WLOGP: 1.31

MLOGP:-1.32
Silicos ITLogP: 2.77
Consensus LogP:1.61

Water solubility

ESOL
LogS: -2.97
Solubility(mg/ml): 0.268000
Solubility(mol/l): 0.001070
Class: Soluble

Ali
LogS: -3.60
Solubility(mg/ml): 0.063200
Solubility(mol/l): 0.000253
Class: 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: -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: 2.57

77399375

C[NH2+]CC(=O)NCCc1cn(c2c1cccc2)C

Physiochemical Properties

Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 74.46
TPSA: 50.64

Lipophilicity

ILOGP: 2.14
XLOGP3: 1.18
WLOGP: 0.03

MLOGP:-2.72
Silicos ITLogP: 1.79
Consensus LogP:0.49

Water solubility

ESOL
LogS: -2.08
Solubility(mg/ml): 2.030000
Solubility(mol/l): 0.008230
Class: Soluble

Ali
LogS: -1.84
Solubility(mg/ml): 3.570000
Solubility(mol/l): 0.014500
Class: Very soluble

SilicosIT
LogS: -4.50
Solubility(mg/ml): 0.007700
Solubility(mol/l): 0.000031
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: -6.96

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: 1.99

83372723

COc1ccc2c(c1CNC(=O)C[NH3+])cccc2

Physiochemical Properties

Formula: C14H17N2O2
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 71.99
TPSA: 65.97

Lipophilicity

ILOGP: 2.04
XLOGP3: 1.35
WLOGP: 0.55

MLOGP:-2.37
Silicos ITLogP: 2.05
Consensus LogP:0.73

Water solubility

ESOL
LogS: -2.29
Solubility(mg/ml): 1.250000
Solubility(mol/l): 0.005100
Class: Soluble

Ali
LogS: -2.34
Solubility(mg/ml): 1.130000
Solubility(mol/l): 0.004600
Class: Soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.005390
Solubility(mol/l): 0.000022
Class: Moderately soluble

Phyarmacokinetics

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

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.56

77395845

O=C([C@@H]1CCCN1)OCc1c[nH]c2c1cccc2

Physiochemical Properties

Formula: C14H16N2O2
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 73.19
TPSA: 54.12

Lipophilicity

ILOGP: 2.08
XLOGP3: 1.86
WLOGP: 1.43

MLOGP:1.37
Silicos ITLogP: 2.77
Consensus LogP:1.90

Water solubility

ESOL
LogS: -2.63
Solubility(mg/ml): 0.570000
Solubility(mol/l): 0.002330
Class: Soluble

Ali
LogS: -2.62
Solubility(mg/ml): 0.589000
Solubility(mol/l): 0.002410
Class: Soluble

SilicosIT
LogS: -4.31
Solubility(mg/ml): 0.011900
Solubility(mol/l): 0.000049
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
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: 2.47

83349267

Fc1ccc(cc1)/C=C/CNc1ncn[nH]1

Physiochemical Properties

Formula: C11H11FN4
Mol.Weight: 218.23
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 60.07
TPSA: 53.60

Lipophilicity

ILOGP: 1.40
XLOGP3: 2.54
WLOGP: 2.19

MLOGP:2.14
Silicos ITLogP: 2.46
Consensus LogP:2.15

Water solubility

ESOL
LogS: -3.04
Solubility(mg/ml): 0.200000
Solubility(mol/l): 0.000916
Class: Soluble

Ali
LogS: -3.31
Solubility(mg/ml): 0.106000
Solubility(mol/l): 0.000487
Class: Soluble

SilicosIT
LogS: -4.21
Solubility(mg/ml): 0.013400
Solubility(mol/l): 0.000061
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: -5.83

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: 2.38

49319213

O=C(c1cnn[nH]1)N[C@@H]1CCc2c1cccc2F

Physiochemical Properties

Formula: C12H11FN4O
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 61.48
TPSA: 70.67

Lipophilicity

ILOGP: 1.57
XLOGP3: 1.30
WLOGP: 1.46

MLOGP:1.59
Silicos ITLogP: 2.19
Consensus LogP:1.62

Water solubility

ESOL
LogS: -2.44
Solubility(mg/ml): 0.894000
Solubility(mol/l): 0.003630
Class: Soluble

Ali
LogS: -2.38
Solubility(mg/ml): 1.020000
Solubility(mol/l): 0.004130
Class: Soluble

SilicosIT
LogS: -4.26
Solubility(mg/ml): 0.013400
Solubility(mol/l): 0.000054
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: -6.88

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: 2.67

60222444

OC[C@@H](CCOc1cccc2c1cccc2)[NH3+]

Physiochemical Properties

Formula: C14H18NO2
Mol.Weight: 232.30
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.29
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 69.99
TPSA: 57.10

Lipophilicity

ILOGP: 2.42
XLOGP3: 1.98
WLOGP: 1.21

MLOGP:-1.84
Silicos ITLogP: 2.38
Consensus LogP:1.23

Water solubility

ESOL
LogS: -2.63
Solubility(mg/ml): 0.541000
Solubility(mol/l): 0.002330
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.364000
Solubility(mol/l): 0.001570
Class: Soluble

SilicosIT
LogS: -4.15
Solubility(mg/ml): 0.016400
Solubility(mol/l): 0.000071
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: -6.31

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: 2.36

76684212

C[NH+]1CC(=O)[C@H](C1)CCc1ccccc1Cl

Physiochemical Properties

Formula: C13H17ClNO
Mol.Weight: 238.73
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 71.12
TPSA: 21.51

Lipophilicity

ILOGP: 2.64
XLOGP3: 2.79
WLOGP: 0.61

MLOGP:-1.23
Silicos ITLogP: 3.36
Consensus LogP:1.63

Water solubility

ESOL
LogS: -3.16
Solubility(mg/ml): 0.166000
Solubility(mol/l): 0.000696
Class: Soluble

Ali
LogS: -2.90
Solubility(mg/ml): 0.302000
Solubility(mol/l): 0.001260
Class: Soluble

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.011400
Solubility(mol/l): 0.000048
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: -5.78

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21

49346762

O=C(c1n[nH]c(=O)[nH]1)NCC#Cc1ccccc1

Physiochemical Properties

Formula: C12H10N4O2
Mol.Weight: 242.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 64.47
TPSA: 90.64

Lipophilicity

ILOGP: 1.41
XLOGP3: 0.79
WLOGP: -0.04

MLOGP:0.62
Silicos ITLogP: 1.93
Consensus LogP:0.94

Water solubility

ESOL
LogS: -2.09
Solubility(mg/ml): 1.950000
Solubility(mol/l): 0.008060
Class: Soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.290000
Solubility(mol/l): 0.005320
Class: Soluble

SilicosIT
LogS: -3.78
Solubility(mg/ml): 0.040000
Solubility(mol/l): 0.000165
Class: 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: 1
Leadlikeness: 1
Synthetic Accessibility: 2.59

76686849

O=C1CCCN[C@@H]1Cc1cn(c2c1cccc2)C

Physiochemical Properties

Formula: C15H18N2O
Mol.Weight: 242.32
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.40
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 77.00
TPSA: 34.03

Lipophilicity

ILOGP: 2.58
XLOGP3: 1.77
WLOGP: 1.66

MLOGP:1.66
Silicos ITLogP: 2.73
Consensus LogP:2.08

Water solubility

ESOL
LogS: -2.70
Solubility(mg/ml): 0.489000
Solubility(mol/l): 0.002020
Class: Soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.910000
Solubility(mol/l): 0.007900
Class: Soluble

SilicosIT
LogS: -4.35
Solubility(mg/ml): 0.010700
Solubility(mol/l): 0.000044
Class: Moderately soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.52

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: 2.60

48942949

C[C@@H](Cc1ccccc1F)NC(=O)c1cnn[nH]1

Physiochemical Properties

Formula: C12H13FN4O
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 63.44
TPSA: 70.67

Lipophilicity

ILOGP: 1.77
XLOGP3: 1.77
WLOGP: 1.73

MLOGP:1.59
Silicos ITLogP: 2.37
Consensus LogP:1.84

Water solubility

ESOL
LogS: -2.62
Solubility(mg/ml): 0.600000
Solubility(mol/l): 0.002420
Class: Soluble

Ali
LogS: -2.87
Solubility(mg/ml): 0.333000
Solubility(mol/l): 0.001340
Class: Soluble

SilicosIT
LogS: -4.51
Solubility(mg/ml): 0.007740
Solubility(mol/l): 0.000031
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: -6.56

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: 2.64

82347304

CCC(=O)[C@@H](Cc1cn(c2c1cccc2)C)[NH3+]

Physiochemical Properties

Formula: C14H19N2O
Mol.Weight: 231.31
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 71.56
TPSA: 49.64

Lipophilicity

ILOGP: 2.08
XLOGP3: 1.58
WLOGP: 1.31

MLOGP:-2.28
Silicos ITLogP: 2.33
Consensus LogP:1.01

Water solubility

ESOL
LogS: -2.40
Solubility(mg/ml): 0.927000
Solubility(mol/l): 0.004010
Class: Soluble

Ali
LogS: -2.23
Solubility(mg/ml): 1.350000
Solubility(mol/l): 0.005850
Class: Soluble

SilicosIT
LogS: -3.69
Solubility(mg/ml): 0.047400
Solubility(mol/l): 0.000205
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: -6.59

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: 2.56

83327151

[NH3+]C[C@@H](c1ccc2c(n1)cccc2)CC(=O)[O-]

Physiochemical Properties

Formula: C13H14N2O2
Mol.Weight: 230.26
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 64.92
TPSA: 80.66

Lipophilicity

ILOGP: 1.64
XLOGP3: -1.44
WLOGP: -0.30

MLOGP:-2.62
Silicos ITLogP: 1.83
Consensus LogP:-0.18

Water solubility

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

Ali
LogS: 0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.780000
Class: Highly soluble

SilicosIT
LogS: -3.58
Solubility(mg/ml): 0.060400
Solubility(mol/l): 0.000262
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.73

Druglikeness

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

Medicinal Chemistry

PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21

38053312

Clc1cnn(c1)CCOc1cccc(c1)N

Physiochemical Properties

Formula: C11H12ClN3O
Mol.Weight: 237.69
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 63.72
TPSA: 53.07

Lipophilicity

ILOGP: 2.22
XLOGP3: 1.78
WLOGP: 2.21

MLOGP:1.41
Silicos ITLogP: 1.59
Consensus LogP:1.84

Water solubility

ESOL
LogS: -2.68
Solubility(mg/ml): 0.497000
Solubility(mol/l): 0.002090
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.730000
Solubility(mol/l): 0.003070
Class: Soluble

SilicosIT
LogS: -3.74
Solubility(mg/ml): 0.043200
Solubility(mol/l): 0.000182
Class: Soluble

Phyarmacokinetics

GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.49

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: 2.04

40397846

[NH3+][C@H](c1ccccc1)CNc1ccccc1

Physiochemical Properties

Formula: C14H17N2
Mol.Weight: 213.30
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 0
H-bond donors: 2
MR: 69.01
TPSA: 39.67

Lipophilicity

ILOGP: 2.16
XLOGP3: 2.49
WLOGP: 1.57

MLOGP:-1.00
Silicos ITLogP: 2.40
Consensus LogP:1.52

Water solubility

ESOL
LogS: -3.02
Solubility(mg/ml): 0.203000
Solubility(mol/l): 0.000950
Class: Soluble

Ali
LogS: -2.97
Solubility(mg/ml): 0.230000
Solubility(mol/l): 0.001080
Class: Soluble

SilicosIT
LogS: -5.07
Solubility(mg/ml): 0.001830
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: Yes
CYP3A4: No
Log kp: -5.83

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: 1.82