ADME PROPERTIES of IL2 ligands
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ZINC ID           RADAR PROPERTIES
63887176

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09
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
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
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
37477202

CC([NH2+]CC(=O)N(C1CCCCCC1)C)C
Physiochemical Properties
Formula: C13H27N2O
Mol.Weight: 227.37
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.92
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 69.65
TPSA: 36.92

Lipophilicity
ILOGP: 2.93
XLOGP3: 2.48
WLOGP: 1.14

MLOGP:-1.94
Silicos ITLogP: 1.81
Consensus LogP:1.28

Water solubility
ESOL
LogS: -2.48
Solubility(mg/ml): 0.749000
Solubility(mol/l): 0.003300
Class: Soluble

Ali
LogS: -2.90
Solubility(mg/ml): 0.286000
Solubility(mol/l): 0.001260
Class: Soluble

SilicosIT
LogS: -2.56
Solubility(mg/ml): 0.633000
Solubility(mol/l): 0.002790
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: -5.93
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.95
37609830

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

Lipophilicity
ILOGP: 2.84
XLOGP3: 2.04
WLOGP: 0.78

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

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

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

SilicosIT
LogS: -3.95
Solubility(mg/ml): 0.027500
Solubility(mol/l): 0.000111
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42
37386085

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

Lipophilicity
ILOGP: 2.54
XLOGP3: 1.78
WLOGP: 1.52

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

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

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

SilicosIT
LogS: -4.24
Solubility(mg/ml): 0.013100
Solubility(mol/l): 0.000057
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.43
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.90
37394684

O=C(Nc1nc2c(s1)cccc2)C[NH2+]C(C)C
Physiochemical Properties
Formula: C12H16N3OS
Mol.Weight: 250.34
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 72.41
TPSA: 86.84

Lipophilicity
ILOGP: 2.16
XLOGP3: 1.85
WLOGP: 1.02

MLOGP:-2.31
Silicos ITLogP: 2.73
Consensus LogP:1.09

Water solubility
ESOL
LogS: -2.62
Solubility(mg/ml): 0.601000
Solubility(mol/l): 0.002400
Class: Soluble

Ali
LogS: -3.29
Solubility(mg/ml): 0.127000
Solubility(mol/l): 0.000507
Class: Soluble

SilicosIT
LogS: -4.25
Solubility(mg/ml): 0.013900
Solubility(mol/l): 0.000056
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: 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: 0
Synthetic Accessibility: 2.66
50582536

C[NH2+]Cc1ccc(cc1C)N1CCOC[C@H]1CC
Physiochemical Properties
Formula: C15H25N2O
Mol.Weight: 249.37
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 80.58
TPSA: 29.08

Lipophilicity
ILOGP: 3.02
XLOGP3: 2.36
WLOGP: 0.77

MLOGP:-1.76
Silicos ITLogP: 2.88
Consensus LogP:1.45

Water solubility
ESOL
LogS: -2.86
Solubility(mg/ml): 0.348000
Solubility(mol/l): 0.001390
Class: Soluble

Ali
LogS: -2.61
Solubility(mg/ml): 0.611000
Solubility(mol/l): 0.002450
Class: Soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.010400
Solubility(mol/l): 0.000042
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: -6.15
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 2
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
82751812

Cn1cc[nH+]c1Cc1n[nH]c(n1)[C@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C11H18N6
Mol.Weight: 234.30
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.55
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 68.73
TPSA: 77.25

Lipophilicity
ILOGP: 1.23
XLOGP3: 0.00
WLOGP: -1.76

MLOGP:-4.15
Silicos ITLogP: 1.28
Consensus LogP:-0.68

Water solubility
ESOL
LogS: -1.53
Solubility(mg/ml): 6.920000
Solubility(mol/l): 0.029500
Class: Very soluble

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

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.177000
Solubility(mol/l): 0.000755
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: -7.73
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.28
37477087

CC([NH2+]CC(=O)Nc1ncccn1)C
Physiochemical Properties
Formula: C9H15N4O
Mol.Weight: 195.24
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.44
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 54.83
TPSA: 71.49

Lipophilicity
ILOGP: 1.44
XLOGP3: -0.35
WLOGP: -0.80

MLOGP:-3.98
Silicos ITLogP: 0.44
Consensus LogP:-0.65

Water solubility
ESOL
LogS: -0.82
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.152000
Class: Very soluble

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

SilicosIT
LogS: -2.94
Solubility(mg/ml): 0.226000
Solubility(mol/l): 0.001160
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.74
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.87
22927770

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

Lipophilicity
ILOGP: 2.56
XLOGP3: 1.98
WLOGP: 0.40

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58
72376508

C1CC[C@H]([NH2+]1)c1cncc(n1)Nc1cnccn1
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: 1.34
XLOGP3: -0.22
WLOGP: -0.30

MLOGP:-4.22
Silicos ITLogP: 1.06
Consensus LogP:-0.47

Water solubility
ESOL
LogS: -1.51
Solubility(mg/ml): 7.600000
Solubility(mol/l): 0.031300
Class: Very soluble

Ali
LogS: -1.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.098400
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: -7.94
Druglikeness
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
86864967

O[C@H]([C@H](O[S@@](=O)O)O)O[S@@](=O)O
Physiochemical Properties
Formula: C2H6O8S2
Mol.Weight: 222.19
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 5
H-bond acceptors: 8
H-bond donors: 4
MR: 35.92
TPSA: 171.94

Lipophilicity
ILOGP: -0.94
XLOGP3: -1.53
WLOGP: -0.34

MLOGP:-3.12
Silicos ITLogP: -3.27
Consensus LogP:-1.84

Water solubility
ESOL
LogS: 0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.190000
Class: Highly soluble

Ali
LogS: -1.57
Solubility(mg/ml): 5.920000
Solubility(mol/l): 0.026700
Class: Very soluble

SilicosIT
LogS: 2.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.74
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 1
Egan: 1
Muegge: 2
Bioavalability Score: 0.11

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 4.31
76213254

[NH3+]C[C@@H](c1cccc2c1n(C)c(n2)C(C)(C)C)C
Physiochemical Properties
Formula: C15H24N3
Mol.Weight: 246.37
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.53
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 78.81
TPSA: 45.46

Lipophilicity
ILOGP: 2.85
XLOGP3: 2.80
WLOGP: 2.22

MLOGP:-1.26
Silicos ITLogP: 2.81
Consensus LogP:1.88

Water solubility
ESOL
LogS: -3.30
Solubility(mg/ml): 0.122000
Solubility(mol/l): 0.000497
Class: Soluble

Ali
LogS: -3.41
Solubility(mg/ml): 0.095500
Solubility(mol/l): 0.000388
Class: Soluble

SilicosIT
LogS: -4.17
Solubility(mg/ml): 0.016600
Solubility(mol/l): 0.000068
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: -5.81
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: 2.89
20052857

C[C@H]1CCCC[C@H]1[NH2+]CC(=O)N1CCOCC1
Physiochemical Properties
Formula: C13H25N2O2
Mol.Weight: 241.35
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.92
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 72.53
TPSA: 46.15

Lipophilicity
ILOGP: 2.90
XLOGP3: 1.20
WLOGP: -0.39

MLOGP:-2.79
Silicos ITLogP: 1.52
Consensus LogP:0.49

Water solubility
ESOL
LogS: -1.83
Solubility(mg/ml): 3.580000
Solubility(mol/l): 0.014800
Class: Very soluble

Ali
LogS: -1.77
Solubility(mg/ml): 4.140000
Solubility(mol/l): 0.017200
Class: Very soluble

SilicosIT
LogS: -2.07
Solubility(mg/ml): 2.050000
Solubility(mol/l): 0.008490
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.92
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.96
63527772

C[NH+]1CCC[C@@]2(C1)OCCN(C2)c1cc[nH+]cc1
Physiochemical Properties
Formula: C14H23N3O
Mol.Weight: 249.35
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.64
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 2
MR: 80.59
TPSA: 31.05

Lipophilicity
ILOGP: 2.35
XLOGP3: 1.01
WLOGP: -1.38

MLOGP:-2.87
Silicos ITLogP: 1.51
Consensus LogP:0.13

Water solubility
ESOL
LogS: -2.20
Solubility(mg/ml): 1.560000
Solubility(mol/l): 0.006270
Class: Soluble

Ali
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.056100
Class: Very soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.228000
Solubility(mol/l): 0.000916
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.10
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: 3.27
86864969

O[C@@H]([C@@H](O[S@@](=O)O)O)O[S@@](=O)O
Physiochemical Properties
Formula: C2H6O8S2
Mol.Weight: 222.19
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 5
H-bond acceptors: 8
H-bond donors: 4
MR: 35.92
TPSA: 171.94

Lipophilicity
ILOGP: -1.10
XLOGP3: -1.53
WLOGP: -0.34

MLOGP:-3.12
Silicos ITLogP: -3.27
Consensus LogP:-1.87

Water solubility
ESOL
LogS: 0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.190000
Class: Highly soluble

Ali
LogS: -1.57
Solubility(mg/ml): 5.920000
Solubility(mol/l): 0.026700
Class: Very soluble

SilicosIT
LogS: 2.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.74
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 1
Egan: 1
Muegge: 2
Bioavalability Score: 0.11

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 4.31
40727512

CO[C@H]1C[NH2+]C[C@@H]1Nc1ncnc(c1)C
Physiochemical Properties
Formula: C10H17N4O
Mol.Weight: 209.27
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 62.18
TPSA: 63.65

Lipophilicity
ILOGP: 1.86
XLOGP3: 0.25
WLOGP: -1.41

MLOGP:-4.40
Silicos ITLogP: 0.66
Consensus LogP:-0.61

Water solubility
ESOL
LogS: -1.39
Solubility(mg/ml): 8.470000
Solubility(mol/l): 0.040500
Class: Very soluble

Ali
LogS: -1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.071200
Class: Very soluble

SilicosIT
LogS: -2.92
Solubility(mg/ml): 0.249000
Solubility(mol/l): 0.001190
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: -7.40
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: 2.95
37386054

CC([NH2+]CC(=O)Nc1ccc(cc1)C#N)C
Physiochemical Properties
Formula: C12H16N3O
Mol.Weight: 218.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 63.95
TPSA: 69.50

Lipophilicity
ILOGP: 2.19
XLOGP3: 1.77
WLOGP: 0.28

MLOGP:-2.78
Silicos ITLogP: 1.53
Consensus LogP:0.60

Water solubility
ESOL
LogS: -2.26
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.005550
Class: Soluble

Ali
LogS: -2.85
Solubility(mg/ml): 0.310000
Solubility(mol/l): 0.001420
Class: Soluble

SilicosIT
LogS: -3.77
Solubility(mg/ml): 0.037000
Solubility(mol/l): 0.000169
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: -6.37
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: 1.76
3710595

C[NH2+]Cc1scc(n1)c1ccc(cc1)CC
Physiochemical Properties
Formula: C13H17N2S
Mol.Weight: 233.35
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 71.16
TPSA: 57.74

Lipophilicity
ILOGP: 2.98
XLOGP3: 2.82
WLOGP: 1.91

MLOGP:-1.89
Silicos ITLogP: 4.50
Consensus LogP:2.06

Water solubility
ESOL
LogS: -3.31
Solubility(mg/ml): 0.115000
Solubility(mol/l): 0.000492
Class: Soluble

Ali
LogS: -3.69
Solubility(mg/ml): 0.047600
Solubility(mol/l): 0.000204
Class: Soluble

SilicosIT
LogS: -5.45
Solubility(mg/ml): 0.000820
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.72
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: 2.66
44608383

OC[C@H]1[NH2+][C@@H](O[S@@](=O)O)[C@@H]([C@H]([C@H]1O)O)O
Physiochemical Properties
Formula: C6H14NO7S
Mol.Weight: 244.24
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 3
H-bond acceptors: 7
H-bond donors: 6
MR: 52.10
TPSA: 163.27

Lipophilicity
ILOGP: 0.46
XLOGP3: -2.54
WLOGP: -4.03

MLOGP:-6.95
Silicos ITLogP: -4.15
Consensus LogP:-3.44

Water solubility
ESOL
LogS: 0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.780000
Class: Highly soluble

Ali
LogS: -0.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.453000
Class: Very soluble

SilicosIT
LogS: 2.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.59
Druglikeness
Lipinski: 1
Ghose: 1
Veber: 1
Egan: 1
Muegge: 3
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 4.14
35499758

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

Lipophilicity
ILOGP: 2.85
XLOGP3: 2.75
WLOGP: 1.99

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

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

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

SilicosIT
LogS: -4.45
Solubility(mg/ml): 0.008730
Solubility(mol/l): 0.000035
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.86
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.33
22029086

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

Lipophilicity
ILOGP: 2.51
XLOGP3: 1.98
WLOGP: 0.40

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58
37477083

CC([NH2+]CC(=O)Nc1ccncc1)C
Physiochemical Properties
Formula: C10H16N3O
Mol.Weight: 194.25
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 57.03
TPSA: 58.60

Lipophilicity
ILOGP: 1.61
XLOGP3: 0.43
WLOGP: -0.20

MLOGP:-3.66
Silicos ITLogP: 0.95
Consensus LogP:-0.17

Water solubility
ESOL
LogS: -1.30
Solubility(mg/ml): 9.680000
Solubility(mol/l): 0.049800
Class: Very soluble

Ali
LogS: -1.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.059200
Class: Very soluble

SilicosIT
LogS: -3.31
Solubility(mg/ml): 0.095600
Solubility(mol/l): 0.000492
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.18
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.57
5119404

O=C1CCC[C@@H]1C[NH2+]Cc1ccccc1
Physiochemical Properties
Formula: C13H18NO
Mol.Weight: 204.29
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 62.40
TPSA: 33.68

Lipophilicity
ILOGP: 2.51
XLOGP3: 2.04
WLOGP: 0.97

MLOGP:-1.76
Silicos ITLogP: 2.97
Consensus LogP:1.35

Water solubility
ESOL
LogS: -2.42
Solubility(mg/ml): 0.770000
Solubility(mol/l): 0.003770
Class: Soluble

Ali
LogS: -2.38
Solubility(mg/ml): 0.861000
Solubility(mol/l): 0.004210
Class: Soluble

SilicosIT
LogS: -4.31
Solubility(mg/ml): 0.010000
Solubility(mol/l): 0.000049
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: -6.10
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: 1.78
50912293

CC([NH2+][C@H](C(=O)[O-])C[NH+]1Cc2c(C1)cccc2)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: 74.76
TPSA: 61.18

Lipophilicity
ILOGP: 2.09
XLOGP3: -0.95
WLOGP: -3.01

MLOGP:-6.10
Silicos ITLogP: 1.60
Consensus LogP:-1.27

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

Ali
LogS: 0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.410000
Class: Highly soluble

SilicosIT
LogS: -2.99
Solubility(mg/ml): 0.254000
Solubility(mol/l): 0.001020
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: -8.50
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
2561024

[NH3+]CC(=O)NCC(=O)NCC(=O)N
Physiochemical Properties
Formula: C6H13N4O3
Mol.Weight: 189.19
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 7
H-bond acceptors: 3
H-bond donors: 4
MR: 43.83
TPSA: 128.93

Lipophilicity
ILOGP: 0.03
XLOGP3: -1.05
WLOGP: -4.05

MLOGP:-6.38
Silicos ITLogP: -2.09
Consensus LogP:-2.71

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

Ali
LogS: -1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.067700
Class: Very soluble

SilicosIT
LogS: -0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.470000
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: -8.20
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.50
71479536

C[NH+]1CC[C@](C1)(C)Cn1cc[nH+]c1c1c[nH]cn1
Physiochemical Properties
Formula: C13H21N5
Mol.Weight: 247.34
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.54
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 3
MR: 76.21
TPSA: 52.19

Lipophilicity
ILOGP: 2.24
XLOGP3: 0.60
WLOGP: -0.76

MLOGP:-3.32
Silicos ITLogP: 1.69
Consensus LogP:0.09

Water solubility
ESOL
LogS: -1.96
Solubility(mg/ml): 2.680000
Solubility(mol/l): 0.010800
Class: Very soluble

Ali
LogS: -1.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.053700
Class: Very soluble

SilicosIT
LogS: -3.38
Solubility(mg/ml): 0.102000
Solubility(mol/l): 0.000413
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: -7.38
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.22
20050650

O=C(N1CCCC1)C[NH2+]CCc1ccccc1
Physiochemical Properties
Formula: C14H21N2O
Mol.Weight: 233.33
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 1
MR: 74.01
TPSA: 36.92

Lipophilicity
ILOGP: 2.51
XLOGP3: 1.77
WLOGP: 0.03

MLOGP:-1.97
Silicos ITLogP: 2.44
Consensus LogP:0.96

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

Ali
LogS: -2.16
Solubility(mg/ml): 1.600000
Solubility(mol/l): 0.006870
Class: Soluble

SilicosIT
LogS: -4.07
Solubility(mg/ml): 0.020100
Solubility(mol/l): 0.000086
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: -6.47
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.57
37469148

C[NH2+][C@H](c1ncccn1)C(C)C
Physiochemical Properties
Formula: C9H16N3
Mol.Weight: 166.24
Heavy atoms: 12
Aromatic heavy atoms:6
Fraction Csp3: 0.56
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 50.29
TPSA: 42.39

Lipophilicity
ILOGP: 2.23
XLOGP3: 0.97
WLOGP: 0.04

MLOGP:-3.29
Silicos ITLogP: 1.48
Consensus LogP:0.29

Water solubility
ESOL
LogS: -1.65
Solubility(mg/ml): 3.690000
Solubility(mol/l): 0.022200
Class: Very soluble

Ali
LogS: -1.45
Solubility(mg/ml): 5.930000
Solubility(mol/l): 0.035600
Class: Very soluble

SilicosIT
LogS: -2.95
Solubility(mg/ml): 0.185000
Solubility(mol/l): 0.001110
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.29
76091546

[NH3+]CC[C@@H]1CCCc2c1[nH+]c([nH]2)C(C)(C)C
Physiochemical Properties
Formula: C13H25N3
Mol.Weight: 223.36
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.77
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 3
MR: 69.76
TPSA: 57.57

Lipophilicity
ILOGP: 2.36
XLOGP3: 2.06
WLOGP: 1.18

MLOGP:-2.09
Silicos ITLogP: 3.06
Consensus LogP:1.31

Water solubility
ESOL
LogS: -2.56
Solubility(mg/ml): 0.621000
Solubility(mol/l): 0.002780
Class: Soluble

Ali
LogS: -2.90
Solubility(mg/ml): 0.283000
Solubility(mol/l): 0.001270
Class: Soluble

SilicosIT
LogS: -3.78
Solubility(mg/ml): 0.036900
Solubility(mol/l): 0.000165
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: 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: 3.41
20209546

Oc1ccc(cc1)C[NH2+]Cc1ccc(cc1)Cl
Physiochemical Properties
Formula: C14H15ClNO
Mol.Weight: 248.73
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 71.79
TPSA: 36.84

Lipophilicity
ILOGP: 2.55
XLOGP3: 3.06
WLOGP: 2.01

MLOGP:-0.48
Silicos ITLogP: 3.57
Consensus LogP:2.14

Water solubility
ESOL
LogS: -3.57
Solubility(mg/ml): 0.067200
Solubility(mol/l): 0.000270
Class: Soluble

Ali
LogS: -3.50
Solubility(mg/ml): 0.078600
Solubility(mol/l): 0.000316
Class: Soluble

SilicosIT
LogS: -5.82
Solubility(mg/ml): 0.000375
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: -5.64
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: 1.39
76089745

[NH3+]C[C@H]([C@@H]1CCCc2c1n(C)c([nH+]2)C)C
Physiochemical Properties
Formula: C12H23N3
Mol.Weight: 209.33
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.75
Rotatable bonds: 2
H-bond acceptors: 0
H-bond donors: 2
MR: 65.17
TPSA: 46.71

Lipophilicity
ILOGP: 2.11
XLOGP3: 1.14
WLOGP: 0.45

MLOGP:-2.37
Silicos ITLogP: 1.93
Consensus LogP:0.65

Water solubility
ESOL
LogS: -1.97
Solubility(mg/ml): 2.240000
Solubility(mol/l): 0.010700
Class: Very soluble

Ali
LogS: -1.72
Solubility(mg/ml): 4.030000
Solubility(mol/l): 0.019300
Class: Very soluble

SilicosIT
LogS: -2.55
Solubility(mg/ml): 0.589000
Solubility(mol/l): 0.002810
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: -6.77
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: 3.64
71209010

O=C([C@H](Cc1ccccc1)[NH3+])N[C@H]1CCC[C@@H]1C
Physiochemical Properties
Formula: C15H23N2O
Mol.Weight: 247.36
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 74.72
TPSA: 56.74

Lipophilicity
ILOGP: 2.63
XLOGP3: 2.33
WLOGP: 1.14

MLOGP:-1.71
Silicos ITLogP: 2.23
Consensus LogP:1.32

Water solubility
ESOL
LogS: -2.76
Solubility(mg/ml): 0.432000
Solubility(mol/l): 0.001750
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.171000
Solubility(mol/l): 0.000691
Class: Soluble

SilicosIT
LogS: -3.81
Solubility(mg/ml): 0.038100
Solubility(mol/l): 0.000154
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.15
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.67
82969085

[NH3+]CC1(CCC1)c1cccc2n1c(C)c[nH+]2
Physiochemical Properties
Formula: C13H19N3
Mol.Weight: 217.31
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.46
Rotatable bonds: 2
H-bond acceptors: 0
H-bond donors: 2
MR: 66.98
TPSA: 46.19

Lipophilicity
ILOGP: 2.17
XLOGP3: 2.35
WLOGP: 0.73

MLOGP:-2.05
Silicos ITLogP: 2.18
Consensus LogP:1.07

Water solubility
ESOL
LogS: -2.95
Solubility(mg/ml): 0.243000
Solubility(mol/l): 0.001120
Class: Soluble

Ali
LogS: -2.96
Solubility(mg/ml): 0.238000
Solubility(mol/l): 0.001100
Class: Soluble

SilicosIT
LogS: -3.62
Solubility(mg/ml): 0.051800
Solubility(mol/l): 0.000238
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.96
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: 2.36
37815452

O=C(N1CCO[C@H]2[C@@H]1CCCC2)C[NH2+]C(C)C
Physiochemical Properties
Formula: C13H25N2O2
Mol.Weight: 241.35
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.92
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 72.53
TPSA: 46.15

Lipophilicity
ILOGP: 2.75
XLOGP3: 1.09
WLOGP: -0.25

MLOGP:-2.79
Silicos ITLogP: 1.33
Consensus LogP:0.43

Water solubility
ESOL
LogS: -1.76
Solubility(mg/ml): 4.200000
Solubility(mol/l): 0.017400
Class: Very soluble

Ali
LogS: -1.65
Solubility(mg/ml): 5.390000
Solubility(mol/l): 0.022300
Class: Very soluble

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.710000
Solubility(mol/l): 0.011200
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.12
37469094

C[NH2+][C@@H](c1nccnc1)C1CCCCC1
Physiochemical Properties
Formula: C12H20N3
Mol.Weight: 206.31
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.67
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 62.59
TPSA: 42.39

Lipophilicity
ILOGP: 2.36
XLOGP3: 1.59
WLOGP: 0.97

MLOGP:-2.82
Silicos ITLogP: 2.29
Consensus LogP:0.88

Water solubility
ESOL
LogS: -2.22
Solubility(mg/ml): 1.250000
Solubility(mol/l): 0.006040
Class: Soluble

Ali
LogS: -2.09
Solubility(mg/ml): 1.670000
Solubility(mol/l): 0.008100
Class: Soluble

SilicosIT
LogS: -3.58
Solubility(mg/ml): 0.054000
Solubility(mol/l): 0.000262
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.43
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.97
53704331

[NH3+]C[C@@H]1CC[C@H](N(C1)c1cc[nH+]cc1)C
Physiochemical Properties
Formula: C12H21N3
Mol.Weight: 207.32
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.58
Rotatable bonds: 2
H-bond acceptors: 0
H-bond donors: 2
MR: 68.16
TPSA: 45.02

Lipophilicity
ILOGP: 2.05
XLOGP3: 1.21
WLOGP: -0.03

MLOGP:-2.55
Silicos ITLogP: 1.27
Consensus LogP:0.39

Water solubility
ESOL
LogS: -2.05
Solubility(mg/ml): 1.840000
Solubility(mol/l): 0.008880
Class: Soluble

Ali
LogS: -1.75
Solubility(mg/ml): 3.670000
Solubility(mol/l): 0.017700
Class: Very soluble

SilicosIT
LogS: -2.73
Solubility(mg/ml): 0.389000
Solubility(mol/l): 0.001870
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: -6.71
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: 2.50
96983752

[O-]C(=O)[C@@H]1[NH2+]C[C@@H](c2c3c1c[nH]c3c(cc2)C)O
Physiochemical Properties
Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 3
MR: 69.37
TPSA: 92.76

Lipophilicity
ILOGP: 1.11
XLOGP3: -1.78
WLOGP: -2.15

MLOGP:-3.41
Silicos ITLogP: 1.50
Consensus LogP:-0.95

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

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

SilicosIT
LogS: -2.90
Solubility(mg/ml): 0.313000
Solubility(mol/l): 0.001270
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.07
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10
37469174

CC[C@@H](c1ncccn1)[NH2+]CC
Physiochemical Properties
Formula: C9H16N3
Mol.Weight: 166.24
Heavy atoms: 12
Aromatic heavy atoms:6
Fraction Csp3: 0.56
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 50.29
TPSA: 42.39

Lipophilicity
ILOGP: 2.38
XLOGP3: 0.90
WLOGP: 0.19

MLOGP:-3.29
Silicos ITLogP: 1.65
Consensus LogP:0.36

Water solubility
ESOL
LogS: -1.54
Solubility(mg/ml): 4.750000
Solubility(mol/l): 0.028600
Class: Very soluble

Ali
LogS: -1.38
Solubility(mg/ml): 7.010000
Solubility(mol/l): 0.042100
Class: Very soluble

SilicosIT
LogS: -3.33
Solubility(mg/ml): 0.078100
Solubility(mol/l): 0.000470
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.68
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30
50464081

Cn1cnnc1CNC(=O)[C@@H]1C[C@@H]1[NH3+]
Physiochemical Properties
Formula: C8H14N5O
Mol.Weight: 196.23
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.62
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 50.33
TPSA: 87.45

Lipophilicity
ILOGP: 0.13
XLOGP3: -1.65
WLOGP: -2.09

MLOGP:-4.93
Silicos ITLogP: -0.89
Consensus LogP:-1.89

Water solubility
ESOL
LogS: -0.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.961000
Class: Very soluble

Ali
LogS: 0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.110000
Class: Highly soluble

SilicosIT
LogS: -0.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.143000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.67
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: 2.85
73640633

O=C(OC(C)(C)C)N[C@@H]1CCCN(C1)C(=[NH2+])N
Physiochemical Properties
Formula: C11H23N4O2
Mol.Weight: 243.33
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.82
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 71.17
TPSA: 93.18

Lipophilicity
ILOGP: 1.96
XLOGP3: 0.50
WLOGP: -1.33

MLOGP:0.62
Silicos ITLogP: -0.36
Consensus LogP:0.28

Water solubility
ESOL
LogS: -1.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.046400
Class: Very soluble

Ali
LogS: -2.03
Solubility(mg/ml): 2.290000
Solubility(mol/l): 0.009400
Class: Soluble

SilicosIT
LogS: -1.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.085900
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.43
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 3.16
4106720

O=C(C[NH+]1CCOCC1)Nc1onc(c1)C
Physiochemical Properties
Formula: C10H16N3O3
Mol.Weight: 226.25
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 61.75
TPSA: 68.80

Lipophilicity
ILOGP: 2.08
XLOGP3: -0.03
WLOGP: -1.73

MLOGP:-4.04
Silicos ITLogP: 0.72
Consensus LogP:-0.60

Water solubility
ESOL
LogS: -1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.064400
Class: Very soluble

Ali
LogS: -0.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.108000
Class: Very soluble

SilicosIT
LogS: -2.23
Solubility(mg/ml): 1.350000
Solubility(mol/l): 0.005960
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: -7.70
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58
86864968

O[C@H]([C@@H](O[S@@](=O)O)O)O[S@@](=O)O
Physiochemical Properties
Formula: C2H6O8S2
Mol.Weight: 222.19
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 5
H-bond acceptors: 8
H-bond donors: 4
MR: 35.92
TPSA: 171.94

Lipophilicity
ILOGP: -0.24
XLOGP3: -1.53
WLOGP: -0.34

MLOGP:-3.12
Silicos ITLogP: -3.27
Consensus LogP:-1.70

Water solubility
ESOL
LogS: 0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.190000
Class: Highly soluble

Ali
LogS: -1.57
Solubility(mg/ml): 5.920000
Solubility(mol/l): 0.026700
Class: Very soluble

SilicosIT
LogS: 2.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.74
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 1
Egan: 1
Muegge: 2
Bioavalability Score: 0.11

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 4.31
39079849

[O-][C@@H]([C@@H]([NH+](C)C)[O-])[NH+](C)C
Physiochemical Properties
Formula: C6H16N2O2
Mol.Weight: 148.20
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 38.52
TPSA: 55.00

Lipophilicity
ILOGP: 0.43
XLOGP3: -0.74
WLOGP: -3.21

MLOGP:-7.68
Silicos ITLogP: -1.80
Consensus LogP:-2.60

Water solubility
ESOL
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.804000
Class: Very soluble

Ali
LogS: 0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.150000
Class: Highly soluble

SilicosIT
LogS: 0.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.350000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.73
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.32
82850353

[NH3+]Cc1cc2c(n1C)c[nH+]cc2
Physiochemical Properties
Formula: C9H13N3
Mol.Weight: 163.22
Heavy atoms: 12
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 1
H-bond acceptors: 0
H-bond donors: 2
MR: 50.82
TPSA: 46.71

Lipophilicity
ILOGP: 1.37
XLOGP3: -0.18
WLOGP: -0.42

MLOGP:-3.60
Silicos ITLogP: 1.02
Consensus LogP:-0.36

Water solubility
ESOL
LogS: -1.23
Solubility(mg/ml): 9.670000
Solubility(mol/l): 0.059200
Class: Very soluble

Ali
LogS: -0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.452000
Class: Very soluble

SilicosIT
LogS: -2.51
Solubility(mg/ml): 0.508000
Solubility(mol/l): 0.003110
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.42
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.75
76122489

[O-]C(=O)[C@H](n1c(N)[nH+]c2c1CC[C@@H](C2)[NH3+])C
Physiochemical Properties
Formula: C10H17N4O2
Mol.Weight: 225.27
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 59.63
TPSA: 112.86

Lipophilicity
ILOGP: 0.48
XLOGP3: -2.67
WLOGP: -2.70

MLOGP:-4.04
Silicos ITLogP: -0.69
Consensus LogP:-1.92

Water solubility
ESOL
LogS: 0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.220000
Class: Highly soluble

Ali
LogS: 0.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.070000
Class: Highly soluble

SilicosIT
LogS: -0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.409000
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: -9.57
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.63
83364977

CC([C@@H]1C[NH2+]CCN1C(=O)c1nc[nH]c1N)C
Physiochemical Properties
Formula: C11H20N5O
Mol.Weight: 238.31
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 74.40
TPSA: 91.62

Lipophilicity
ILOGP: 0.97
XLOGP3: 0.80
WLOGP: -1.72

MLOGP:-4.29
Silicos ITLogP: 0.35
Consensus LogP:-0.78

Water solubility
ESOL
LogS: -1.84
Solubility(mg/ml): 3.440000
Solubility(mol/l): 0.014400
Class: Very soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.180000
Solubility(mol/l): 0.004950
Class: Soluble

SilicosIT
LogS: -1.92
Solubility(mg/ml): 2.850000
Solubility(mol/l): 0.012000
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: -7.19
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: 2.76
76087796

Cn1c[nH+]c2c1[C@H](CC[NH3+])CCC2
Physiochemical Properties
Formula: C10H19N3
Mol.Weight: 181.28
Heavy atoms: 13
Aromatic heavy atoms:5
Fraction Csp3: 0.70
Rotatable bonds: 2
H-bond acceptors: 0
H-bond donors: 2
MR: 55.39
TPSA: 46.71

Lipophilicity
ILOGP: 1.72
XLOGP3: 0.30
WLOGP: -0.11

MLOGP:-2.94
Silicos ITLogP: 1.27
Consensus LogP:0.05

Water solubility
ESOL
LogS: -1.31
Solubility(mg/ml): 8.970000
Solubility(mol/l): 0.049500
Class: Very soluble

Ali
LogS: -0.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.143000
Class: Very soluble

SilicosIT
LogS: -2.12
Solubility(mg/ml): 1.360000
Solubility(mol/l): 0.007500
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: -7.19
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.11
76595604

CN1Cc2c[nH+]cn2C[C@@H]1C[NH3+]
Physiochemical Properties
Formula: C8H16N4
Mol.Weight: 168.24
Heavy atoms: 12
Aromatic heavy atoms:5
Fraction Csp3: 0.62
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 2
MR: 52.43
TPSA: 49.95

Lipophilicity
ILOGP: 1.32
XLOGP3: -1.28
WLOGP: -2.17

MLOGP:-4.41
Silicos ITLogP: -0.53
Consensus LogP:-1.42

Water solubility
ESOL
LogS: -0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.480000
Class: Very soluble

Ali
LogS: 0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.350000
Class: Highly soluble

SilicosIT
LogS: -0.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.169000
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: -8.24
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: 2.91
83070700

CC(c1c[nH+]c2n1cccc2)([C@@H]1C[NH2+]CC1)C
Physiochemical Properties
Formula: C14H21N3
Mol.Weight: 231.34
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.50
Rotatable bonds: 2
H-bond acceptors: 0
H-bond donors: 2
MR: 75.34
TPSA: 35.16

Lipophilicity
ILOGP: 2.49
XLOGP3: 2.89
WLOGP: 0.23

MLOGP:-1.79
Silicos ITLogP: 2.13
Consensus LogP:1.19

Water solubility
ESOL
LogS: -3.35
Solubility(mg/ml): 0.102000
Solubility(mol/l): 0.000442
Class: Soluble

Ali
LogS: -3.29
Solubility(mg/ml): 0.119000
Solubility(mol/l): 0.000515
Class: Soluble

SilicosIT
LogS: -3.85
Solubility(mg/ml): 0.033000
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: -5.66
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.93
49564180

Nc1c[nH+]ccc1N[C@H]1CC[NH+]2[C@@H]1CCCC2
Physiochemical Properties
Formula: C13H22N4
Mol.Weight: 234.34
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.62
Rotatable bonds: 2
H-bond acceptors: 0
H-bond donors: 4
MR: 76.04
TPSA: 56.63

Lipophilicity
ILOGP: 1.96
XLOGP3: 1.30
WLOGP: -0.86

MLOGP:-2.86
Silicos ITLogP: 0.77
Consensus LogP:0.06

Water solubility
ESOL
LogS: -2.24
Solubility(mg/ml): 1.350000
Solubility(mol/l): 0.005740
Class: Soluble

Ali
LogS: -2.09
Solubility(mg/ml): 1.910000
Solubility(mol/l): 0.008140
Class: Soluble

SilicosIT
LogS: -2.82
Solubility(mg/ml): 0.356000
Solubility(mol/l): 0.001520
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: -6.81
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.20
35763463

[NH3+]Cc1cccc(c1)C(=O)Nc1c[nH]nc1
Physiochemical Properties
Formula: C11H13N4O
Mol.Weight: 217.25
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 61.73
TPSA: 85.42

Lipophilicity
ILOGP: 0.84
XLOGP3: -0.09
WLOGP: 0.06

MLOGP:-3.33
Silicos ITLogP: 1.22
Consensus LogP:-0.26

Water solubility
ESOL
LogS: -1.37
Solubility(mg/ml): 9.160000
Solubility(mol/l): 0.042200
Class: Very soluble

Ali
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.056000
Class: Very soluble

SilicosIT
LogS: -3.81
Solubility(mg/ml): 0.034000
Solubility(mol/l): 0.000156
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.69
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.78
71214640

CC(c1ccc(cc1)NC(=O)C[NH+]1CC(C1)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: 76.58
TPSA: 53.77

Lipophilicity
ILOGP: 2.20
XLOGP3: 1.45
WLOGP: -0.56

MLOGP:-2.55
Silicos ITLogP: 1.62
Consensus LogP:0.43

Water solubility
ESOL
LogS: -2.22
Solubility(mg/ml): 1.520000
Solubility(mol/l): 0.006080
Class: Soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.630000
Solubility(mol/l): 0.006530
Class: 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: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.79
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
96033439

C[C@H]1OCC[C@H]1[NH2+]CCCn1c[nH+]cc1
Physiochemical Properties
Formula: C11H21N3O
Mol.Weight: 211.30
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.73
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 61.06
TPSA: 44.91

Lipophilicity
ILOGP: 2.21
XLOGP3: 0.36
WLOGP: -0.57

MLOGP:-3.50
Silicos ITLogP: 1.03
Consensus LogP:-0.09

Water solubility
ESOL
LogS: -1.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.050900
Class: Very soluble

Ali
LogS: -0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.136000
Class: Very soluble

SilicosIT
LogS: -2.46
Solubility(mg/ml): 0.736000
Solubility(mol/l): 0.003480
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: -7.33
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.92
41031337

CCC[NH2+][C@H]1C[S@](=O)c2c1cccc2OC
Physiochemical Properties
Formula: C12H18NO2S
Mol.Weight: 240.34
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 66.67
TPSA: 62.12

Lipophilicity
ILOGP: 2.55
XLOGP3: 1.02
WLOGP: 1.37

MLOGP:-2.37
Silicos ITLogP: 1.65
Consensus LogP:0.84

Water solubility
ESOL
LogS: -1.99
Solubility(mg/ml): 2.480000
Solubility(mol/l): 0.010300
Class: Very soluble

Ali
LogS: -1.91
Solubility(mg/ml): 2.930000
Solubility(mol/l): 0.012200
Class: Very soluble

SilicosIT
LogS: -4.12
Solubility(mg/ml): 0.018300
Solubility(mol/l): 0.000076
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.04
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: 3.67
40602172

C[NH2+]C[C@@H]1CCCN(C1)c1cc[nH+]cc1
Physiochemical Properties
Formula: C12H21N3
Mol.Weight: 207.32
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.58
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 2
MR: 68.25
TPSA: 33.99

Lipophilicity
ILOGP: 2.23
XLOGP3: 1.29
WLOGP: -0.47

MLOGP:-2.55
Silicos ITLogP: 1.62
Consensus LogP:0.42

Water solubility
ESOL
LogS: -2.04
Solubility(mg/ml): 1.910000
Solubility(mol/l): 0.009200
Class: Soluble

Ali
LogS: -1.60
Solubility(mg/ml): 5.160000
Solubility(mol/l): 0.024900
Class: Very soluble

SilicosIT
LogS: -3.37
Solubility(mg/ml): 0.088800
Solubility(mol/l): 0.000429
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.65
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21
95078115

[O-]C(=O)[C@@H]1[NH2+]CCN(C1)C(=O)c1cnccn1
Physiochemical Properties
Formula: C10H12N4O3
Mol.Weight: 236.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 63.66
TPSA: 102.83

Lipophilicity
ILOGP: 0.77
XLOGP3: -3.73
WLOGP: -4.15

MLOGP:-5.38
Silicos ITLogP: -0.60
Consensus LogP:-2.62

Water solubility
ESOL
LogS: 0.98
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.600000
Class: Highly soluble

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

SilicosIT
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.056400
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.39
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
41059067

[NH3+]C[C@@H]1OCCN(C1)c1cc[nH+]cc1
Physiochemical Properties
Formula: C10H17N3O
Mol.Weight: 195.26
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 59.63
TPSA: 54.25

Lipophilicity
ILOGP: 1.64
XLOGP3: -0.27
WLOGP: -1.43

MLOGP:-3.98
Silicos ITLogP: 0.62
Consensus LogP:-0.68

Water solubility
ESOL
LogS: -1.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.086000
Class: Very soluble

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

SilicosIT
LogS: -2.03
Solubility(mg/ml): 1.830000
Solubility(mol/l): 0.009350
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: -7.68
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: 2.30
83352737

C[C@@H]1C[NH2+][C@H](CN1C(=O)c1nc[nH]c1N)C
Physiochemical Properties
Formula: C10H18N5O
Mol.Weight: 224.28
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 69.60
TPSA: 91.62

Lipophilicity
ILOGP: 1.01
XLOGP3: 0.27
WLOGP: -1.97

MLOGP:-4.58
Silicos ITLogP: -0.11
Consensus LogP:-1.07

Water solubility
ESOL
LogS: -1.50
Solubility(mg/ml): 7.090000
Solubility(mol/l): 0.031600
Class: Very soluble

Ali
LogS: -1.76
Solubility(mg/ml): 3.940000
Solubility(mol/l): 0.017600
Class: Very soluble

SilicosIT
LogS: -1.64
Solubility(mg/ml): 5.100000
Solubility(mol/l): 0.022800
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.48
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.96
37467440

C[NH2+][C@@H](c1ccccn1)C1CCCCC1
Physiochemical Properties
Formula: C13H21N2
Mol.Weight: 205.32
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.62
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 64.80
TPSA: 29.50

Lipophilicity
ILOGP: 2.64
XLOGP3: 2.66
WLOGP: 1.57

MLOGP:-1.67
Silicos ITLogP: 2.83
Consensus LogP:1.61

Water solubility
ESOL
LogS: -2.89
Solubility(mg/ml): 0.266000
Solubility(mol/l): 0.001300
Class: Soluble

Ali
LogS: -2.93
Solubility(mg/ml): 0.241000
Solubility(mol/l): 0.001170
Class: Soluble

SilicosIT
LogS: -3.95
Solubility(mg/ml): 0.022800
Solubility(mol/l): 0.000111
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.66
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
75687566

O[C@H]1C[NH2+][C@H](C1)[C@H]1NCCc2c1ccc(c2O)C
Physiochemical Properties
Formula: C14H21N2O2
Mol.Weight: 249.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.57
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 4
MR: 78.73
TPSA: 69.10

Lipophilicity
ILOGP: 2.17
XLOGP3: 0.52
WLOGP: -1.50

MLOGP:-2.87
Silicos ITLogP: 1.56
Consensus LogP:-0.03

Water solubility
ESOL
LogS: -1.89
Solubility(mg/ml): 3.180000
Solubility(mol/l): 0.012800
Class: Very soluble

Ali
LogS: -1.54
Solubility(mg/ml): 7.160000
Solubility(mol/l): 0.028700
Class: Very soluble

SilicosIT
LogS: -2.99
Solubility(mg/ml): 0.255000
Solubility(mol/l): 0.001020
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: -7.45
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.26
82970108

C[C@H](C(=O)c1ccccc1n1nncc1)N
Physiochemical Properties
Formula: C11H12N4O
Mol.Weight: 216.24
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 59.07
TPSA: 73.80

Lipophilicity
ILOGP: 1.36
XLOGP3: 0.52
WLOGP: 0.80

MLOGP:0.50
Silicos ITLogP: 0.61
Consensus LogP:0.76

Water solubility
ESOL
LogS: -1.82
Solubility(mg/ml): 3.280000
Solubility(mol/l): 0.015200
Class: Very soluble

Ali
LogS: -1.64
Solubility(mg/ml): 4.950000
Solubility(mol/l): 0.022900
Class: Very soluble

SilicosIT
LogS: -2.59
Solubility(mg/ml): 0.560000
Solubility(mol/l): 0.002590
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.25
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.53
82548339

[O-]C(=O)C[C@@H]([NH3+])C(=O)Nc1cccc(c1C)C
Physiochemical Properties
Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 64.10
TPSA: 96.87

Lipophilicity
ILOGP: 1.06
XLOGP3: -2.31
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.84

Water solubility
ESOL
LogS: 0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.660000
Class: Highly soluble

Ali
LogS: 0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.480000
Class: Highly soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.531000
Solubility(mol/l): 0.002250
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.38
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: 2.24
20433743

O[C@@H]1C[C@@H]([NH2+]C1)C(=O)Nc1ccccc1
Physiochemical Properties
Formula: C11H15N2O2
Mol.Weight: 207.25
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 61.90
TPSA: 65.94

Lipophilicity
ILOGP: 1.24
XLOGP3: 0.25
WLOGP: -1.25

MLOGP:-3.37
Silicos ITLogP: 0.62
Consensus LogP:-0.50

Water solubility
ESOL
LogS: -1.38
Solubility(mg/ml): 8.630000
Solubility(mol/l): 0.041600
Class: Very soluble

Ali
LogS: -1.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.063800
Class: Very soluble

SilicosIT
LogS: -2.53
Solubility(mg/ml): 0.614000
Solubility(mol/l): 0.002960
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.39
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.45
74247474

[NH3+]C[C@@H]1CCc2c(C1)[nH+]c([nH]2)C(C)C
Physiochemical Properties
Formula: C11H21N3
Mol.Weight: 195.30
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.73
Rotatable bonds: 2
H-bond acceptors: 0
H-bond donors: 3
MR: 60.27
TPSA: 57.57

Lipophilicity
ILOGP: 1.81
XLOGP3: 1.26
WLOGP: 0.30

MLOGP:-2.65
Silicos ITLogP: 2.49
Consensus LogP:0.64

Water solubility
ESOL
LogS: -1.98
Solubility(mg/ml): 2.060000
Solubility(mol/l): 0.010500
Class: Very soluble

Ali
LogS: -2.07
Solubility(mg/ml): 1.670000
Solubility(mol/l): 0.008560
Class: Soluble

SilicosIT
LogS: -2.99
Solubility(mg/ml): 0.202000
Solubility(mol/l): 0.001030
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.60
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.22
77293611

O=C([C@H]1CCCC[NH2+]1)Nc1c(C)cc(cc1C)O
Physiochemical Properties
Formula: C14H21N2O2
Mol.Weight: 249.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 77.50
TPSA: 65.94

Lipophilicity
ILOGP: 2.25
XLOGP3: 1.95
WLOGP: 0.49

MLOGP:-2.28
Silicos ITLogP: 2.26
Consensus LogP:0.93

Water solubility
ESOL
LogS: -2.66
Solubility(mg/ml): 0.542000
Solubility(mol/l): 0.002170
Class: Soluble

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

SilicosIT
LogS: -3.81
Solubility(mg/ml): 0.038400
Solubility(mol/l): 0.000154
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: -6.44
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: 2.39
57218567

[NH2+]1CC(C1)Oc1ccncc1
Physiochemical Properties
Formula: C8H11N2O
Mol.Weight: 151.19
Heavy atoms: 11
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 45.91
TPSA: 38.73

Lipophilicity
ILOGP: 1.68
XLOGP3: 0.23
WLOGP: -0.97

MLOGP:-3.75
Silicos ITLogP: 1.30
Consensus LogP:-0.30

Water solubility
ESOL
LogS: -1.19
Solubility(mg/ml): 9.670000
Solubility(mol/l): 0.064000
Class: Very soluble

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

SilicosIT
LogS: -2.40
Solubility(mg/ml): 0.606000
Solubility(mol/l): 0.004010
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.06
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.22
83356712

OCc1ccc(cc1)NCc1ccc[nH+]c1N
Physiochemical Properties
Formula: C13H16N3O
Mol.Weight: 230.29
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 4
MR: 69.46
TPSA: 72.42

Lipophilicity
ILOGP: 1.94
XLOGP3: 1.10
WLOGP: 0.70

MLOGP:0.97
Silicos ITLogP: 1.66
Consensus LogP:1.27

Water solubility
ESOL
LogS: -2.22
Solubility(mg/ml): 1.390000
Solubility(mol/l): 0.006040
Class: Soluble

Ali
LogS: -2.21
Solubility(mg/ml): 1.410000
Solubility(mol/l): 0.006120
Class: Soluble

SilicosIT
LogS: -4.48
Solubility(mg/ml): 0.007680
Solubility(mol/l): 0.000033
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.92
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91
75947517

Nc1[nH+]c2c(n1c1ccncc1)cccc2
Physiochemical Properties
Formula: C12H11N4
Mol.Weight: 211.24
Heavy atoms: 16
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 2
MR: 64.16
TPSA: 57.98

Lipophilicity
ILOGP: 1.44
XLOGP3: 1.54
WLOGP: 1.43

MLOGP:1.48
Silicos ITLogP: 1.25
Consensus LogP:1.43

Water solubility
ESOL
LogS: -2.75
Solubility(mg/ml): 0.378000
Solubility(mol/l): 0.001790
Class: Soluble

Ali
LogS: -2.37
Solubility(mg/ml): 0.908000
Solubility(mol/l): 0.004300
Class: Soluble

SilicosIT
LogS: -3.88
Solubility(mg/ml): 0.028000
Solubility(mol/l): 0.000132
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log kp: -6.50
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: 1.86
41031325

COc1cccc2c1[S@@](=O)C[C@@H]2[NH2+]CC
Physiochemical Properties
Formula: C11H16NO2S
Mol.Weight: 226.32
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 61.87
TPSA: 62.12

Lipophilicity
ILOGP: 2.32
XLOGP3: 0.49
WLOGP: 0.98

MLOGP:-2.66
Silicos ITLogP: 1.28
Consensus LogP:0.48

Water solubility
ESOL
LogS: -1.65
Solubility(mg/ml): 5.070000
Solubility(mol/l): 0.022400
Class: Very soluble

Ali
LogS: -1.36
Solubility(mg/ml): 9.780000
Solubility(mol/l): 0.043200
Class: Very soluble

SilicosIT
LogS: -3.71
Solubility(mg/ml): 0.043600
Solubility(mol/l): 0.000193
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 3.60
82405026

[NH3+]Cc1cc2c(n1C)cc[nH+]c2
Physiochemical Properties
Formula: C9H13N3
Mol.Weight: 163.22
Heavy atoms: 12
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 1
H-bond acceptors: 0
H-bond donors: 2
MR: 50.82
TPSA: 46.71

Lipophilicity
ILOGP: 1.46
XLOGP3: -0.18
WLOGP: -0.42

MLOGP:-3.60
Silicos ITLogP: 1.02
Consensus LogP:-0.35

Water solubility
ESOL
LogS: -1.23
Solubility(mg/ml): 9.670000
Solubility(mol/l): 0.059200
Class: Very soluble

Ali
LogS: -0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.452000
Class: Very soluble

SilicosIT
LogS: -2.51
Solubility(mg/ml): 0.508000
Solubility(mol/l): 0.003110
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.42
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.53
35387065

[O-]C(=O)[C@H]([NH2+]Cc1cn2c(n1)c(C)ccc2)C
Physiochemical Properties
Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 63.43
TPSA: 74.04

Lipophilicity
ILOGP: 1.87
XLOGP3: -0.75
WLOGP: -1.31

MLOGP:-3.27
Silicos ITLogP: 0.84
Consensus LogP:-0.52

Water solubility
ESOL
LogS: -0.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.114000
Class: Very soluble

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

SilicosIT
LogS: -2.75
Solubility(mg/ml): 0.419000
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: -8.26
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: 2.62
82789755

OC[C@H](CN1CCc2c(C1)cccc2C[NH3+])O
Physiochemical Properties
Formula: C13H21N2O2
Mol.Weight: 237.32
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 71.55
TPSA: 71.34

Lipophilicity
ILOGP: 1.74
XLOGP3: -0.65
WLOGP: -1.54

MLOGP:-3.40
Silicos ITLogP: 1.19
Consensus LogP:-0.53

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

Ali
LogS: -0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.422000
Class: Very soluble

SilicosIT
LogS: -2.33
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.004730
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: -8.21
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.59
74210691

Nc1[nH+]c[nH]c1N1Cc2c(C1)cncn2
Physiochemical Properties
Formula: C9H11N6
Mol.Weight: 203.22
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.22
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 3
MR: 59.15
TPSA: 84.97

Lipophilicity
ILOGP: 0.61
XLOGP3: -0.45
WLOGP: -0.96

MLOGP:-0.97
Silicos ITLogP: 0.42
Consensus LogP:-0.27

Water solubility
ESOL
LogS: -1.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.050900
Class: Very soluble

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

SilicosIT
LogS: -2.54
Solubility(mg/ml): 0.585000
Solubility(mol/l): 0.002880
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.86
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
52093989

Cc1ncnc(c1)N[C@@H]1C[NH2+]CC1
Physiochemical Properties
Formula: C9H15N4
Mol.Weight: 179.24
Heavy atoms: 13
Aromatic heavy atoms:6
Fraction Csp3: 0.56
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 56.29
TPSA: 54.42

Lipophilicity
ILOGP: 1.83
XLOGP3: 0.69
WLOGP: -1.04

MLOGP:-3.87
Silicos ITLogP: 1.11
Consensus LogP:-0.26

Water solubility
ESOL
LogS: -1.60
Solubility(mg/ml): 4.550000
Solubility(mol/l): 0.025400
Class: Very soluble

Ali
LogS: -1.41
Solubility(mg/ml): 6.970000
Solubility(mol/l): 0.038900
Class: Very soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.172000
Solubility(mol/l): 0.000957
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.90
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: 2.44
71532895

[NH3+]Cc1nc([nH]c1c1c[nH]c2c1cccc2)C
Physiochemical Properties
Formula: C13H15N4
Mol.Weight: 227.28
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.15
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 3
MR: 69.78
TPSA: 72.11

Lipophilicity
ILOGP: 1.16
XLOGP3: 1.14
WLOGP: 1.46

MLOGP:-3.10
Silicos ITLogP: 3.18
Consensus LogP:0.77

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.816000
Solubility(mol/l): 0.003590
Class: Soluble

Ali
LogS: -2.25
Solubility(mg/ml): 1.280000
Solubility(mol/l): 0.005640
Class: Soluble

SilicosIT
LogS: -5.08
Solubility(mg/ml): 0.001890
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
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: 2.59
83334735

C[NH+]1CCN[C@H](CC1)c1cc[nH+]c(c1)N(C)C
Physiochemical Properties
Formula: C13H24N4
Mol.Weight: 236.36
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.62
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 3
MR: 80.72
TPSA: 33.85

Lipophilicity
ILOGP: 2.40
XLOGP3: 0.88
WLOGP: -1.97

MLOGP:-2.72
Silicos ITLogP: 0.96
Consensus LogP:-0.09

Water solubility
ESOL
LogS: -1.99
Solubility(mg/ml): 2.420000
Solubility(mol/l): 0.010300
Class: Very soluble

Ali
LogS: -1.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.066800
Class: Very soluble

SilicosIT
LogS: -3.08
Solubility(mg/ml): 0.198000
Solubility(mol/l): 0.000839
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.12
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: 2.91
51890460

CCc1[nH+]ccn1C[C@H]1C[NH2+]CC1
Physiochemical Properties
Formula: C10H19N3
Mol.Weight: 181.28
Heavy atoms: 13
Aromatic heavy atoms:5
Fraction Csp3: 0.70
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 2
MR: 58.95
TPSA: 35.68

Lipophilicity
ILOGP: 1.96
XLOGP3: 0.74
WLOGP: -0.93

MLOGP:-2.94
Silicos ITLogP: 1.59
Consensus LogP:0.08

Water solubility
ESOL
LogS: -1.52
Solubility(mg/ml): 5.520000
Solubility(mol/l): 0.030400
Class: Very soluble

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

SilicosIT
LogS: -2.54
Solubility(mg/ml): 0.529000
Solubility(mol/l): 0.002920
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: -6.88
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: 2.65
82926232

[NH3+]CC[C@@H](c1cccc2c1n(C)cn2)C
Physiochemical Properties
Formula: C12H18N3
Mol.Weight: 204.29
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.42
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 64.35
TPSA: 45.46

Lipophilicity
ILOGP: 1.98
XLOGP3: 1.44
WLOGP: 1.31

MLOGP:-2.05
Silicos ITLogP: 1.87
Consensus LogP:0.91

Water solubility
ESOL
LogS: -2.26
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.005500
Class: Soluble

Ali
LogS: -2.00
Solubility(mg/ml): 2.040000
Solubility(mol/l): 0.010000
Class: Soluble

SilicosIT
LogS: -3.37
Solubility(mg/ml): 0.088200
Solubility(mol/l): 0.000432
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.52
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
66475461

O[C@H](Cn1c[nH+]cc1)C[NH+]1CCC(CC1)C
Physiochemical Properties
Formula: C12H23N3O
Mol.Weight: 225.33
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.75
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 69.66
TPSA: 43.74

Lipophilicity
ILOGP: 2.13
XLOGP3: 0.65
WLOGP: -1.40

MLOGP:-3.22
Silicos ITLogP: 0.80
Consensus LogP:-0.21

Water solubility
ESOL
LogS: -1.61
Solubility(mg/ml): 5.480000
Solubility(mol/l): 0.024300
Class: Very soluble

Ali
LogS: -1.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.071700
Class: Very soluble

SilicosIT
LogS: -1.58
Solubility(mg/ml): 5.900000
Solubility(mol/l): 0.026200
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.99
77384673

[NH3+]Cc1nccnc1c1ccc2c(c1)nc([nH]2)C
Physiochemical Properties
Formula: C13H14N5
Mol.Weight: 240.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.15
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 71.02
TPSA: 82.10

Lipophilicity
ILOGP: 1.34
XLOGP3: 0.30
WLOGP: 0.92

MLOGP:-3.70
Silicos ITLogP: 2.56
Consensus LogP:0.28

Water solubility
ESOL
LogS: -2.00
Solubility(mg/ml): 2.380000
Solubility(mol/l): 0.009920
Class: Soluble

Ali
LogS: -1.59
Solubility(mg/ml): 6.220000
Solubility(mol/l): 0.025900
Class: Very soluble

SilicosIT
LogS: -5.12
Solubility(mg/ml): 0.001810
Solubility(mol/l): 0.000008
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: -7.55
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: 2.39
37769583

O[C@@H]1C[NH2+][C@H](C1)C(=O)Nc1cccc2c1cn[nH]2
Physiochemical Properties
Formula: C12H15N4O2
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 4
MR: 71.55
TPSA: 94.62

Lipophilicity
ILOGP: 0.64
XLOGP3: -0.12
WLOGP: -1.37

MLOGP:-3.82
Silicos ITLogP: 0.65
Consensus LogP:-0.80

Water solubility
ESOL
LogS: -1.47
Solubility(mg/ml): 8.390000
Solubility(mol/l): 0.033900
Class: Very soluble

Ali
LogS: -1.41
Solubility(mg/ml): 9.540000
Solubility(mol/l): 0.038600
Class: Very soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.224000
Solubility(mol/l): 0.000908
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.89
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.75
82752023

Cn1cc[nH+]c1Cc1[nH]nc(n1)[C@@H]1CCC[NH2+]C1
Physiochemical Properties
Formula: C12H20N6
Mol.Weight: 248.33
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.58
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 73.54
TPSA: 77.25

Lipophilicity
ILOGP: 1.28
XLOGP3: 0.22
WLOGP: -1.39

MLOGP:-3.46
Silicos ITLogP: 1.50
Consensus LogP:-0.37

Water solubility
ESOL
LogS: -1.73
Solubility(mg/ml): 4.610000
Solubility(mol/l): 0.018600
Class: Very soluble

Ali
LogS: -1.40
Solubility(mg/ml): 9.850000
Solubility(mol/l): 0.039700
Class: Very soluble

SilicosIT
LogS: -3.40
Solubility(mg/ml): 0.098900
Solubility(mol/l): 0.000398
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: -7.66
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.29
83364972

CC[C@H]1C[NH2+][C@@H](CN1C(=O)c1nc[nH]c1N)C
Physiochemical Properties
Formula: C11H20N5O
Mol.Weight: 238.31
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 74.40
TPSA: 91.62

Lipophilicity
ILOGP: 1.35
XLOGP3: 0.80
WLOGP: -1.58

MLOGP:-4.29
Silicos ITLogP: 0.24
Consensus LogP:-0.70

Water solubility
ESOL
LogS: -1.84
Solubility(mg/ml): 3.440000
Solubility(mol/l): 0.014400
Class: Very soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.180000
Solubility(mol/l): 0.004950
Class: Soluble

SilicosIT
LogS: -2.05
Solubility(mg/ml): 2.130000
Solubility(mol/l): 0.008950
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: -7.19
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: 3.03
19904331

COC[C@H]([NH2+]Cc1ccc(cc1)Cl)C
Physiochemical Properties
Formula: C11H17ClNO
Mol.Weight: 214.71
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 60.79
TPSA: 25.84

Lipophilicity
ILOGP: 2.92
XLOGP3: 2.20
WLOGP: 1.29

MLOGP:-1.28
Silicos ITLogP: 2.90
Consensus LogP:1.61

Water solubility
ESOL
LogS: -2.54
Solubility(mg/ml): 0.613000
Solubility(mol/l): 0.002860
Class: Soluble

Ali
LogS: -2.38
Solubility(mg/ml): 0.902000
Solubility(mol/l): 0.004200
Class: Soluble

SilicosIT
LogS: -4.45
Solubility(mg/ml): 0.007710
Solubility(mol/l): 0.000036
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.05
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.86
20542143

CN(C[C@H](n1cc[nH+]c1C)C)Cc1[nH]cc([nH+]1)C
Physiochemical Properties
Formula: C13H23N5
Mol.Weight: 249.36
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.54
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 3
MR: 73.97
TPSA: 52.24

Lipophilicity
ILOGP: 1.93
XLOGP3: 0.86
WLOGP: 0.60

MLOGP:0.09
Silicos ITLogP: 1.79
Consensus LogP:1.06

Water solubility
ESOL
LogS: -2.01
Solubility(mg/ml): 2.440000
Solubility(mol/l): 0.009800
Class: Soluble

Ali
LogS: -1.54
Solubility(mg/ml): 7.180000
Solubility(mol/l): 0.028800
Class: Very soluble

SilicosIT
LogS: -3.51
Solubility(mg/ml): 0.076400
Solubility(mol/l): 0.000306
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.21
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: 3.10
20052851

O=C(N1CCCCC1)C[NH2+][C@@H]1CCCC[C@@H]1C
Physiochemical Properties
Formula: C14H27N2O
Mol.Weight: 239.38
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.93
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 76.25
TPSA: 36.92

Lipophilicity
ILOGP: 2.98
XLOGP3: 2.42
WLOGP: 0.76

MLOGP:-1.67
Silicos ITLogP: 2.14
Consensus LogP:1.33

Water solubility
ESOL
LogS: -2.58
Solubility(mg/ml): 0.623000
Solubility(mol/l): 0.002600
Class: Soluble

Ali
LogS: -2.84
Solubility(mg/ml): 0.348000
Solubility(mol/l): 0.001450
Class: Soluble

SilicosIT
LogS: -2.61
Solubility(mg/ml): 0.588000
Solubility(mol/l): 0.002450
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: -6.04
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: 2.77
82546859

N#Cc1cccc(c1)NC(=O)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C11H11N3O3
Mol.Weight: 233.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 58.88
TPSA: 120.66

Lipophilicity
ILOGP: 0.99
XLOGP3: -2.84
WLOGP: -1.94

MLOGP:-3.97
Silicos ITLogP: 0.07
Consensus LogP:-1.54

Water solubility
ESOL
LogS: 0.57
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.730000
Class: Highly soluble

Ali
LogS: 0.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.280000
Class: Highly soluble

SilicosIT
LogS: -1.96
Solubility(mg/ml): 2.560000
Solubility(mol/l): 0.011000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.74
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13
77386304

Cn1cc(c2c1cccc2)[C@@H](Cn1cccn1)[NH3+]
Physiochemical Properties
Formula: C14H17N4
Mol.Weight: 241.31
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.21
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 73.51
TPSA: 50.39

Lipophilicity
ILOGP: 2.21
XLOGP3: 0.83
WLOGP: 1.03

MLOGP:-2.43
Silicos ITLogP: 1.15
Consensus LogP:0.56

Water solubility
ESOL
LogS: -2.24
Solubility(mg/ml): 1.400000
Solubility(mol/l): 0.005800
Class: Soluble

Ali
LogS: -1.47
Solubility(mg/ml): 8.160000
Solubility(mol/l): 0.033800
Class: Very soluble

SilicosIT
LogS: -3.48
Solubility(mg/ml): 0.080600
Solubility(mol/l): 0.000334
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -7.18
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.64
82327332

COc1ccc2c(c1Cl)[C@H]([NH3+])CCC(=O)N2
Physiochemical Properties
Formula: C11H14ClN2O2
Mol.Weight: 241.69
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 66.82
TPSA: 65.97

Lipophilicity
ILOGP: 1.91
XLOGP3: 0.65
WLOGP: 0.47

MLOGP:-2.55
Silicos ITLogP: 1.78
Consensus LogP:0.45

Water solubility
ESOL
LogS: -1.96
Solubility(mg/ml): 2.650000
Solubility(mol/l): 0.011000
Class: Very soluble

Ali
LogS: -1.61
Solubility(mg/ml): 5.920000
Solubility(mol/l): 0.024500
Class: Very soluble

SilicosIT
LogS: -3.61
Solubility(mg/ml): 0.059600
Solubility(mol/l): 0.000247
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: -7.31
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: 2.71
82969069

Cc1cnc2n1c(ccc2)C[C@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C13H18N3
Mol.Weight: 216.30
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.46
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 1
MR: 69.92
TPSA: 33.91

Lipophilicity
ILOGP: 2.40
XLOGP3: 2.58
WLOGP: 0.53

MLOGP:-2.05
Silicos ITLogP: 2.24
Consensus LogP:1.14

Water solubility
ESOL
LogS: -3.09
Solubility(mg/ml): 0.176000
Solubility(mol/l): 0.000811
Class: Soluble

Ali
LogS: -2.94
Solubility(mg/ml): 0.248000
Solubility(mol/l): 0.001150
Class: Soluble

SilicosIT
LogS: -3.81
Solubility(mg/ml): 0.033100
Solubility(mol/l): 0.000153
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.79
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: 2.71
49234170

Nc1c[nH]c(c1)C(=O)Nc1scc(n1)C1CC1
Physiochemical Properties
Formula: C11H12N4OS
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 67.55
TPSA: 112.04

Lipophilicity
ILOGP: 0.91
XLOGP3: 1.14
WLOGP: 1.94

MLOGP:0.26
Silicos ITLogP: 2.50
Consensus LogP:1.35

Water solubility
ESOL
LogS: -2.27
Solubility(mg/ml): 1.340000
Solubility(mol/l): 0.005380
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.203000
Solubility(mol/l): 0.000818
Class: Soluble

SilicosIT
LogS: -3.27
Solubility(mg/ml): 0.134000
Solubility(mol/l): 0.000540
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: -7.01
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.60
98096322

[O-]C(=O)[C@@H]1[NH2+]CCc2c1[nH]c1c2c[nH+]cc1
Physiochemical Properties
Formula: C11H12N3O2
Mol.Weight: 218.23
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 3
MR: 61.93
TPSA: 86.67

Lipophilicity
ILOGP: 0.69
XLOGP3: -2.07
WLOGP: -2.81

MLOGP:-3.96
Silicos ITLogP: 1.39
Consensus LogP:-1.35

Water solubility
ESOL
LogS: -0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.577000
Class: Very soluble

Ali
LogS: 0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.980000
Class: Highly soluble

SilicosIT
LogS: -2.94
Solubility(mg/ml): 0.249000
Solubility(mol/l): 0.001140
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: -9.10
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: 2.59
77371498

C[C@@H](C(=O)c1cc([nH]c1C)C)N1CC[NH2+]CC1
Physiochemical Properties
Formula: C13H22N3O
Mol.Weight: 236.33
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.62
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 77.33
TPSA: 52.71

Lipophilicity
ILOGP: 2.44
XLOGP3: 1.01
WLOGP: -0.68

MLOGP:-3.44
Silicos ITLogP: 2.51
Consensus LogP:0.37

Water solubility
ESOL
LogS: -1.96
Solubility(mg/ml): 2.580000
Solubility(mol/l): 0.010900
Class: Very soluble

Ali
LogS: -1.71
Solubility(mg/ml): 4.650000
Solubility(mol/l): 0.019700
Class: Very soluble

SilicosIT
LogS: -3.27
Solubility(mg/ml): 0.127000
Solubility(mol/l): 0.000536
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: -7.02
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: 2.72
95970975

CC[C@@H](C(=O)Nn1cnc2c1cccc2)[NH3+]
Physiochemical Properties
Formula: C11H15N4O
Mol.Weight: 219.26
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 63.36
TPSA: 74.56

Lipophilicity
ILOGP: 1.59
XLOGP3: 1.07
WLOGP: -0.06

MLOGP:-2.61
Silicos ITLogP: 0.14
Consensus LogP:0.02

Water solubility
ESOL
LogS: -2.03
Solubility(mg/ml): 2.070000
Solubility(mol/l): 0.009420
Class: Soluble

Ali
LogS: -2.23
Solubility(mg/ml): 1.300000
Solubility(mol/l): 0.005930
Class: Soluble

SilicosIT
LogS: -2.58
Solubility(mg/ml): 0.583000
Solubility(mol/l): 0.002660
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.90
36158261

N#Cc1c(cccc1F)NC(=O)[C@H]1CCCC[NH2+]1
Physiochemical Properties
Formula: C13H15FN3O
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 70.22
TPSA: 69.50

Lipophilicity
ILOGP: 1.84
XLOGP3: 1.95
WLOGP: 0.60

MLOGP:-2.50
Silicos ITLogP: 2.17
Consensus LogP:0.81

Water solubility
ESOL
LogS: -2.66
Solubility(mg/ml): 0.548000
Solubility(mol/l): 0.002210
Class: Soluble

Ali
LogS: -3.03
Solubility(mg/ml): 0.229000
Solubility(mol/l): 0.000924
Class: Soluble

SilicosIT
LogS: -3.98
Solubility(mg/ml): 0.026100
Solubility(mol/l): 0.000105
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: -6.43
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: 2.58
82257913

O=C([C@H]1CCC[NH2+]1)Nc1ccc2c(c1)nc[nH]2
Physiochemical Properties
Formula: C12H15N4O
Mol.Weight: 231.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 70.39
TPSA: 74.39

Lipophilicity
ILOGP: 0.98
XLOGP3: 0.79
WLOGP: -0.34

MLOGP:-3.14
Silicos ITLogP: 1.56
Consensus LogP:-0.03

Water solubility
ESOL
LogS: -1.97
Solubility(mg/ml): 2.500000
Solubility(mol/l): 0.010800
Class: Very soluble

Ali
LogS: -1.93
Solubility(mg/ml): 2.700000
Solubility(mol/l): 0.011700
Class: Very soluble

SilicosIT
LogS: -3.85
Solubility(mg/ml): 0.032700
Solubility(mol/l): 0.000142
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.15
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: 2.28
82913148

C1[NH2+]C[C@@H](C1)Cc1cnc2n1cccc2
Physiochemical Properties
Formula: C12H16N3
Mol.Weight: 202.28
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.42
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 1
MR: 64.95
TPSA: 33.91

Lipophilicity
ILOGP: 2.26
XLOGP3: 2.02
WLOGP: 0.08

MLOGP:-2.32
Silicos ITLogP: 1.78
Consensus LogP:0.76

Water solubility
ESOL
LogS: -2.68
Solubility(mg/ml): 0.424000
Solubility(mol/l): 0.002100
Class: Soluble

Ali
LogS: -2.36
Solubility(mg/ml): 0.884000
Solubility(mol/l): 0.004370
Class: Soluble

SilicosIT
LogS: -3.42
Solubility(mg/ml): 0.076000
Solubility(mol/l): 0.000376
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: -6.10
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69
96983758

[O-]C(=O)[C@@H]1[NH2+]C[C@H](c2c3c1c[nH]c3cc(c2)C)O
Physiochemical Properties
Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 3
MR: 69.37
TPSA: 92.76

Lipophilicity
ILOGP: 0.78
XLOGP3: -1.78
WLOGP: -2.15

MLOGP:-3.41
Silicos ITLogP: 1.50
Consensus LogP:-1.01

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

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

SilicosIT
LogS: -2.90
Solubility(mg/ml): 0.313000
Solubility(mol/l): 0.001270
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.07
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10
83703224

O[C@H]1C[NH2+][C@@H](C1)[C@H]1NCCc2c1cccc2O
Physiochemical Properties
Formula: C13H19N2O2
Mol.Weight: 235.30
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 4
MR: 73.76
TPSA: 69.10

Lipophilicity
ILOGP: 1.57
XLOGP3: 0.15
WLOGP: -1.81

MLOGP:-3.13
Silicos ITLogP: 1.08
Consensus LogP:-0.43

Water solubility
ESOL
LogS: -1.59
Solubility(mg/ml): 6.070000
Solubility(mol/l): 0.025800
Class: Very soluble

Ali
LogS: -1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.069500
Class: Very soluble

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.584000
Solubility(mol/l): 0.002480
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: -7.63
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.15
37483178

COc1ccccc1Cn1cc[nH+]c1N
Physiochemical Properties
Formula: C11H14N3O
Mol.Weight: 204.25
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 59.77
TPSA: 54.32

Lipophilicity
ILOGP: 1.72
XLOGP3: 1.23
WLOGP: 0.95

MLOGP:0.86
Silicos ITLogP: 1.09
Consensus LogP:1.17

Water solubility
ESOL
LogS: -2.23
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.005940
Class: Soluble

Ali
LogS: -1.97
Solubility(mg/ml): 2.200000
Solubility(mol/l): 0.010800
Class: Very soluble

SilicosIT
LogS: -3.11
Solubility(mg/ml): 0.160000
Solubility(mol/l): 0.000783
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: -6.67
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: 1.68
83321928

CN1CCn2c(C1)nc(c2)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C10H16N4O2
Mol.Weight: 224.26
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 61.14
TPSA: 88.83

Lipophilicity
ILOGP: 1.11
XLOGP3: -4.26
WLOGP: -3.11

MLOGP:-4.71
Silicos ITLogP: -0.70
Consensus LogP:-2.33

Water solubility
ESOL
LogS: 1.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 3.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

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

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.69
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.27
82850072

c1[nH]c2c(c1)c1C[NH2+]Cc1[nH+]c2
Physiochemical Properties
Formula: C9H11N3
Mol.Weight: 161.20
Heavy atoms: 12
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 0
H-bond acceptors: 0
H-bond donors: 3
MR: 52.49
TPSA: 46.54

Lipophilicity
ILOGP: 1.18
XLOGP3: -0.04
WLOGP: -1.13

MLOGP:-3.60
Silicos ITLogP: 2.29
Consensus LogP:-0.26

Water solubility
ESOL
LogS: -1.37
Solubility(mg/ml): 6.890000
Solubility(mol/l): 0.042700
Class: Very soluble

Ali
LogS: -0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.326000
Class: Very soluble

SilicosIT
LogS: -3.50
Solubility(mg/ml): 0.050900
Solubility(mol/l): 0.000316
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: -7.31
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.88
71214364

CCc1ccc(cc1)NC(=O)C[NH+]1CC(C1)O
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: 3
MR: 71.77
TPSA: 53.77

Lipophilicity
ILOGP: 1.95
XLOGP3: 1.83
WLOGP: -1.12

MLOGP:-2.82
Silicos ITLogP: 1.41
Consensus LogP:0.25

Water solubility
ESOL
LogS: -2.38
Solubility(mg/ml): 0.974000
Solubility(mol/l): 0.004140
Class: Soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.620000
Solubility(mol/l): 0.002630
Class: Soluble

SilicosIT
LogS: -2.96
Solubility(mg/ml): 0.256000
Solubility(mol/l): 0.001090
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: -6.44
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
52014586

O[C@H](C[NH+]1CCCC1)C[NH2+][C@H]1CCCC[C@H]1O
Physiochemical Properties
Formula: C13H28N2O2
Mol.Weight: 244.37
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 4
MR: 74.53
TPSA: 61.51

Lipophilicity
ILOGP: 2.64
XLOGP3: 0.35
WLOGP: -2.49

MLOGP:-6.73
Silicos ITLogP: 0.95
Consensus LogP:-1.06

Water solubility
ESOL
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.056800
Class: Very soluble

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

SilicosIT
LogS: -1.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.050400
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: -7.54
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: 3.14
82387047

CN1CCC[NH2+]C[C@@H]1Cc1c[nH]c[nH+]1
Physiochemical Properties
Formula: C10H20N4
Mol.Weight: 196.29
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.70
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 3
MR: 65.67
TPSA: 49.78

Lipophilicity
ILOGP: 1.41
XLOGP3: 0.16
WLOGP: -2.12

MLOGP:-3.79
Silicos ITLogP: 1.28
Consensus LogP:-0.61

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

Ali
LogS: -0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.173000
Class: Very soluble

SilicosIT
LogS: -2.58
Solubility(mg/ml): 0.521000
Solubility(mol/l): 0.002650
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.38
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: 2.94
77387359

[NH3+]Cc1c(=O)[nH]cnc1c1ccc2c(c1)nc[nH]2
Physiochemical Properties
Formula: C12H12N5O
Mol.Weight: 242.26
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 3
MR: 68.88
TPSA: 102.07

Lipophilicity
ILOGP: 0.67
XLOGP3: -0.09
WLOGP: -0.10

MLOGP:-3.64
Silicos ITLogP: 2.21
Consensus LogP:-0.19

Water solubility
ESOL
LogS: -1.77
Solubility(mg/ml): 4.110000
Solubility(mol/l): 0.017000
Class: Very soluble

Ali
LogS: -1.60
Solubility(mg/ml): 6.070000
Solubility(mol/l): 0.025000
Class: Very soluble

SilicosIT
LogS: -4.64
Solubility(mg/ml): 0.005510
Solubility(mol/l): 0.000023
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: -7.84
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.23
76087904

Cn1c[nH+]c2c1[C@@H](CCC2)C[C@@H]([NH3+])C
Physiochemical Properties
Formula: C11H21N3
Mol.Weight: 195.30
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.73
Rotatable bonds: 2
H-bond acceptors: 0
H-bond donors: 2
MR: 60.20
TPSA: 46.71

Lipophilicity
ILOGP: 1.99
XLOGP3: 0.74
WLOGP: 0.28

MLOGP:-2.65
Silicos ITLogP: 1.44
Consensus LogP:0.36

Water solubility
ESOL
LogS: -1.65
Solubility(mg/ml): 4.380000
Solubility(mol/l): 0.022400
Class: Very soluble

Ali
LogS: -1.30
Solubility(mg/ml): 9.790000
Solubility(mol/l): 0.050100
Class: Very soluble

SilicosIT
LogS: -2.16
Solubility(mg/ml): 1.350000
Solubility(mol/l): 0.006920
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: -6.97
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.49
83070765

[NH3+]CC1(CCC1)c1cccc2n1c(C)c([nH+]2)C
Physiochemical Properties
Formula: C14H21N3
Mol.Weight: 231.34
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.50
Rotatable bonds: 2
H-bond acceptors: 0
H-bond donors: 2
MR: 71.95
TPSA: 46.19

Lipophilicity
ILOGP: 2.32
XLOGP3: 2.75
WLOGP: 1.03

MLOGP:-1.79
Silicos ITLogP: 2.66
Consensus LogP:1.40

Water solubility
ESOL
LogS: -3.27
Solubility(mg/ml): 0.125000
Solubility(mol/l): 0.000541
Class: Soluble

Ali
LogS: -3.37
Solubility(mg/ml): 0.097600
Solubility(mol/l): 0.000422
Class: Soluble

SilicosIT
LogS: -4.01
Solubility(mg/ml): 0.022600
Solubility(mol/l): 0.000098
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: -5.76
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: 2.51
83301343

[NH3+]C[C@@H](c1cn(c2c1cc[nH+]c2)C)C(C)C
Physiochemical Properties
Formula: C13H21N3
Mol.Weight: 219.33
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.46
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 2
MR: 70.05
TPSA: 46.71

Lipophilicity
ILOGP: 2.35
XLOGP3: 1.37
WLOGP: 0.97

MLOGP:-2.46
Silicos ITLogP: 2.07
Consensus LogP:0.86

Water solubility
ESOL
LogS: -2.28
Solubility(mg/ml): 1.150000
Solubility(mol/l): 0.005230
Class: Soluble

Ali
LogS: -1.95
Solubility(mg/ml): 2.440000
Solubility(mol/l): 0.011100
Class: Very soluble

SilicosIT
LogS: -3.40
Solubility(mg/ml): 0.087900
Solubility(mol/l): 0.000401
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: -6.67
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: 2.74
76093661

[NH3+]C[C@H]([C@@H]1CCCc2c1nc([nH]2)C(F)(F)F)C
Physiochemical Properties
Formula: C11H17F3N3
Mol.Weight: 248.27
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.73
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 59.41
TPSA: 56.32

Lipophilicity
ILOGP: 1.79
XLOGP3: 1.71
WLOGP: 2.88

MLOGP:-1.96
Silicos ITLogP: 3.04
Consensus LogP:1.49

Water solubility
ESOL
LogS: -2.48
Solubility(mg/ml): 0.829000
Solubility(mol/l): 0.003340
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.770000
Solubility(mol/l): 0.003100
Class: Soluble

SilicosIT
LogS: -3.49
Solubility(mg/ml): 0.080700
Solubility(mol/l): 0.000325
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.60
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.33
83364974

CC[C@H]1C[NH2+][C@H](CN1C(=O)c1nc[nH]c1N)C
Physiochemical Properties
Formula: C11H20N5O
Mol.Weight: 238.31
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 74.40
TPSA: 91.62

Lipophilicity
ILOGP: 1.37
XLOGP3: 0.80
WLOGP: -1.58

MLOGP:-4.29
Silicos ITLogP: 0.24
Consensus LogP:-0.69

Water solubility
ESOL
LogS: -1.84
Solubility(mg/ml): 3.440000
Solubility(mol/l): 0.014400
Class: Very soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.180000
Solubility(mol/l): 0.004950
Class: Soluble

SilicosIT
LogS: -2.05
Solubility(mg/ml): 2.130000
Solubility(mol/l): 0.008950
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: -7.19
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: 3.03
75783037

[nH]1ccc(n1)[C@@H]1NCCc2c1c1cc[nH]c1cc2
Physiochemical Properties
Formula: C14H14N4
Mol.Weight: 238.29
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.21
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 3
MR: 74.27
TPSA: 56.50

Lipophilicity
ILOGP: 1.41
XLOGP3: 1.48
WLOGP: 1.42

MLOGP:1.25
Silicos ITLogP: 3.09
Consensus LogP:1.73

Water solubility
ESOL
LogS: -2.76
Solubility(mg/ml): 0.415000
Solubility(mol/l): 0.001740
Class: Soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.270000
Solubility(mol/l): 0.005330
Class: Soluble

SilicosIT
LogS: -5.30
Solubility(mg/ml): 0.001210
Solubility(mol/l): 0.000005
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
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: 2.75
37920024

O=C([C@H]1CCCC[NH2+]1)NCc1n[nH]cn1
Physiochemical Properties
Formula: C9H16N5O
Mol.Weight: 210.26
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 58.76
TPSA: 87.28

Lipophilicity
ILOGP: 0.72
XLOGP3: -0.38
WLOGP: -2.00

MLOGP:-4.20
Silicos ITLogP: 0.62
Consensus LogP:-1.05

Water solubility
ESOL
LogS: -0.89
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.130000
Class: Very soluble

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

SilicosIT
LogS: -2.48
Solubility(mg/ml): 0.690000
Solubility(mol/l): 0.003280
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.85
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58
82751732

C[NH2+]Cc1n[n-]c(n1)CCN1CCOCC1
Physiochemical Properties
Formula: C10H19N5O
Mol.Weight: 225.29
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.80
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 63.97
TPSA: 67.75

Lipophilicity
ILOGP: 1.75
XLOGP3: -0.65
WLOGP: -2.53

MLOGP:-4.62
Silicos ITLogP: 1.13
Consensus LogP:-0.98

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

Ali
LogS: -0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.502000
Class: Very soluble

SilicosIT
LogS: -2.71
Solubility(mg/ml): 0.439000
Solubility(mol/l): 0.001950
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: -8.14
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: 2.82
37482074

C[C@H](CNC(=O)[C@H](CC(=O)N)[NH3+])O
Physiochemical Properties
Formula: C7H16N3O3
Mol.Weight: 190.22
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 4
MR: 46.80
TPSA: 120.06

Lipophilicity
ILOGP: 0.37
XLOGP3: -2.74
WLOGP: -3.03

MLOGP:-5.54
Silicos ITLogP: -1.55
Consensus LogP:-2.50

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

Ali
LogS: 0.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.900000
Class: Highly soluble

SilicosIT
LogS: 0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.470000
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: -9.41
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
95078122

[O-]C(=O)[C@H]1[NH2+]CCN(C1)c1ccc(nn1)Cl
Physiochemical Properties
Formula: C9H11ClN4O2
Mol.Weight: 242.66
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.44
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 64.00
TPSA: 85.76

Lipophilicity
ILOGP: 1.53
XLOGP3: -2.04
WLOGP: -3.13

MLOGP:-3.41
Silicos ITLogP: 0.18
Consensus LogP:-1.37

Water solubility
ESOL
LogS: -0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.624000
Class: Very soluble

Ali
LogS: 0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.820000
Class: Highly soluble

SilicosIT
LogS: -1.92
Solubility(mg/ml): 2.940000
Solubility(mol/l): 0.012100
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: 2.76
19411164

O=C([C@H]1CCCC[NH2+]1)Nc1ccccc1C(C)C
Physiochemical Properties
Formula: C15H23N2O
Mol.Weight: 247.36
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 80.13
TPSA: 45.71

Lipophilicity
ILOGP: 2.73
XLOGP3: 2.19
WLOGP: 1.29

MLOGP:-1.44
Silicos ITLogP: 2.81
Consensus LogP:1.52

Water solubility
ESOL
LogS: -2.74
Solubility(mg/ml): 0.454000
Solubility(mol/l): 0.001840
Class: Soluble

Ali
LogS: -2.78
Solubility(mg/ml): 0.407000
Solubility(mol/l): 0.001650
Class: Soluble

SilicosIT
LogS: -4.44
Solubility(mg/ml): 0.009060
Solubility(mol/l): 0.000037
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: -6.25
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: 2.49
19433512

COC[C@H](NC(=O)[C@H]1[NH2+]Cc2c(C1)cccc2)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: 74.87
TPSA: 54.94

Lipophilicity
ILOGP: 2.36
XLOGP3: 0.99
WLOGP: -0.71

MLOGP:-2.82
Silicos ITLogP: 1.96
Consensus LogP:0.36

Water solubility
ESOL
LogS: -1.93
Solubility(mg/ml): 2.960000
Solubility(mol/l): 0.011900
Class: Very soluble

Ali
LogS: -1.73
Solubility(mg/ml): 4.620000
Solubility(mol/l): 0.018500
Class: Very soluble

SilicosIT
LogS: -4.02
Solubility(mg/ml): 0.023600
Solubility(mol/l): 0.000095
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.12
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: 2.86
82408006

[NH3+][C@H]1CC[C@@H](C1)n1cncc1
Physiochemical Properties
Formula: C8H14N3
Mol.Weight: 152.22
Heavy atoms: 11
Aromatic heavy atoms:5
Fraction Csp3: 0.62
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 1
MR: 44.57
TPSA: 45.46

Lipophilicity
ILOGP: 1.45
XLOGP3: -0.05
WLOGP: 0.22

MLOGP:-3.56
Silicos ITLogP: 0.29
Consensus LogP:-0.33

Water solubility
ESOL
LogS: -1.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.094900
Class: Very soluble

Ali
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.352000
Class: Very soluble

SilicosIT
LogS: -0.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.110000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.26
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.56
83111995

COc1cccc2c1N(C)C[C@@](C2)([NH3+])C(=O)[O-]
Physiochemical Properties
Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 66.37
TPSA: 80.24

Lipophilicity
ILOGP: 1.37
XLOGP3: -1.72
WLOGP: -1.96

MLOGP:-3.24
Silicos ITLogP: 0.51
Consensus LogP:-1.01

Water solubility
ESOL
LogS: -0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.446000
Class: Very soluble

Ali
LogS: 0.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.540000
Class: Highly soluble

SilicosIT
LogS: -2.09
Solubility(mg/ml): 1.920000
Solubility(mol/l): 0.008150
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.96
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: 2.58
411467

O=C(Nc1cccc(c1)C)C[NH2+]Cc1ccco1
Physiochemical Properties
Formula: C14H17N2O2
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 71.34
TPSA: 58.85

Lipophilicity
ILOGP: 2.49
XLOGP3: 1.66
WLOGP: 0.95

MLOGP:-2.76
Silicos ITLogP: 2.42
Consensus LogP:0.95

Water solubility
ESOL
LogS: -2.46
Solubility(mg/ml): 0.845000
Solubility(mol/l): 0.003440
Class: Soluble

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

SilicosIT
LogS: -5.38
Solubility(mg/ml): 0.001020
Solubility(mol/l): 0.000004
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.62
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: 2.17
4969134

O=C(N1CCOCC1)C[NH2+]C[C@@H]1CCCO1
Physiochemical Properties
Formula: C11H21N2O3
Mol.Weight: 229.30
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.91
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 64.00
TPSA: 55.38

Lipophilicity
ILOGP: 2.49
XLOGP3: -0.64
WLOGP: -1.79

MLOGP:-4.17
Silicos ITLogP: 0.95
Consensus LogP:-0.63

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

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

SilicosIT
LogS: -1.50
Solubility(mg/ml): 7.200000
Solubility(mol/l): 0.031400
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: -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: 2.59
82341973

COC(=O)N1C[C@H]([C@H](C1)c1ccccc1)C[NH3+]
Physiochemical Properties
Formula: C13H19N2O2
Mol.Weight: 235.30
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 70.59
TPSA: 57.18

Lipophilicity
ILOGP: 2.41
XLOGP3: 0.97
WLOGP: 0.33

MLOGP:-2.27
Silicos ITLogP: 0.96
Consensus LogP:0.48

Water solubility
ESOL
LogS: -1.91
Solubility(mg/ml): 2.910000
Solubility(mol/l): 0.012400
Class: Very soluble

Ali
LogS: -1.76
Solubility(mg/ml): 4.100000
Solubility(mol/l): 0.017400
Class: Very soluble

SilicosIT
LogS: -2.51
Solubility(mg/ml): 0.725000
Solubility(mol/l): 0.003080
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.71
37748687

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

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

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

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

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

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.235000
Solubility(mol/l): 0.000955
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.87
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.65
74324956

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

Lipophilicity
ILOGP: 2.53
XLOGP3: 1.45
WLOGP: -0.60

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

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

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

SilicosIT
LogS: -2.87
Solubility(mg/ml): 0.339000
Solubility(mol/l): 0.001360
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.79
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.68
83338845

[O-]C(=O)C[C@H](c1nn2c(n1)N(C)CCCC2)[NH3+]
Physiochemical Properties
Formula: C10H17N5O2
Mol.Weight: 239.27
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.70
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 64.30
TPSA: 101.72

Lipophilicity
ILOGP: 1.44
XLOGP3: -2.97
WLOGP: -2.77

MLOGP:-3.62
Silicos ITLogP: -0.97
Consensus LogP:-1.78

Water solubility
ESOL
LogS: 0.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.370000
Class: Highly soluble

Ali
LogS: 1.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.452000
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: 3.62
54073262

C[NH2+][C@@H](C(=O)Nc1ccccc1N1CCCC1)C
Physiochemical Properties
Formula: C14H22N3O
Mol.Weight: 248.34
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 79.07
TPSA: 48.95

Lipophilicity
ILOGP: 2.47
XLOGP3: 1.71
WLOGP: 0.24

MLOGP:-2.28
Silicos ITLogP: 1.61
Consensus LogP:0.75

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 1.050000
Solubility(mol/l): 0.004230
Class: Soluble

Ali
LogS: -2.35
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004430
Class: Soluble

SilicosIT
LogS: -3.72
Solubility(mg/ml): 0.046900
Solubility(mol/l): 0.000189
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: -6.60
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: 2.52
83327384

O=C1NCC[NH2+][C@@H](C1)c1c[nH]c2c1cc[nH+]c2
Physiochemical Properties
Formula: C12H16N4O
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 4
MR: 73.66
TPSA: 75.64

Lipophilicity
ILOGP: 1.06
XLOGP3: -0.60
WLOGP: -1.98

MLOGP:-4.08
Silicos ITLogP: 1.70
Consensus LogP:-0.78

Water solubility
ESOL
LogS: -1.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.059200
Class: Very soluble

Ali
LogS: -0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.304000
Class: Very soluble

SilicosIT
LogS: -4.07
Solubility(mg/ml): 0.019900
Solubility(mol/l): 0.000086
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: -8.14
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: 2.60
19943394

Oc1ccc(cc1)C[NH2+]Cc1ccc(cc1)F
Physiochemical Properties
Formula: C14H15FNO
Mol.Weight: 232.27
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 66.74
TPSA: 36.84

Lipophilicity
ILOGP: 2.49
XLOGP3: 2.53
WLOGP: 1.91

MLOGP:-0.61
Silicos ITLogP: 3.35
Consensus LogP:1.93

Water solubility
ESOL
LogS: -3.13
Solubility(mg/ml): 0.171000
Solubility(mol/l): 0.000737
Class: Soluble

Ali
LogS: -2.95
Solubility(mg/ml): 0.260000
Solubility(mol/l): 0.001120
Class: Soluble

SilicosIT
LogS: -5.49
Solubility(mg/ml): 0.000757
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: No
CYP3A4: No
Log kp: -5.92
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.38
82890486

[NH3+]C[C@H]1CN([C@H](C1)c1cccnc1)C
Physiochemical Properties
Formula: C11H18N3
Mol.Weight: 192.28
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.55
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 61.90
TPSA: 43.77

Lipophilicity
ILOGP: 1.89
XLOGP3: 0.17
WLOGP: -0.39

MLOGP:-3.10
Silicos ITLogP: 1.03
Consensus LogP:-0.08

Water solubility
ESOL
LogS: -1.32
Solubility(mg/ml): 9.110000
Solubility(mol/l): 0.047400
Class: Very soluble

Ali
LogS: -0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.226000
Class: Very soluble

SilicosIT
LogS: -2.44
Solubility(mg/ml): 0.690000
Solubility(mol/l): 0.003590
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: -7.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.62
97813734

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

Lipophilicity
ILOGP: 1.06
XLOGP3: 0.85
WLOGP: -0.79

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.23
76088192

[NH3+]C[C@@H]1CCCc2c1n(c[nH+]2)C(C)C
Physiochemical Properties
Formula: C11H21N3
Mol.Weight: 195.30
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.73
Rotatable bonds: 2
H-bond acceptors: 0
H-bond donors: 2
MR: 60.20
TPSA: 46.71

Lipophilicity
ILOGP: 1.92
XLOGP3: 0.65
WLOGP: 0.54

MLOGP:-2.65
Silicos ITLogP: 1.44
Consensus LogP:0.38

Water solubility
ESOL
LogS: -1.59
Solubility(mg/ml): 4.990000
Solubility(mol/l): 0.025500
Class: Very soluble

Ali
LogS: -1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.062100
Class: Very soluble

SilicosIT
LogS: -2.16
Solubility(mg/ml): 1.350000
Solubility(mol/l): 0.006920
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.03
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.25
40973829

CCC[NH2+][C@H]1C[S@](=O)c2c1cc(Cl)cc2
Physiochemical Properties
Formula: C11H15ClNOS
Mol.Weight: 244.76
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 65.19
TPSA: 52.89

Lipophilicity
ILOGP: 2.63
XLOGP3: 1.68
WLOGP: 2.02

MLOGP:-1.49
Silicos ITLogP: 2.25
Consensus LogP:1.42

Water solubility
ESOL
LogS: -2.51
Solubility(mg/ml): 0.750000
Solubility(mol/l): 0.003060
Class: Soluble

Ali
LogS: -2.41
Solubility(mg/ml): 0.963000
Solubility(mol/l): 0.003930
Class: Soluble

SilicosIT
LogS: -4.61
Solubility(mg/ml): 0.006060
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: -6.60
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: 3.44
96983578

[NH3+][C@H]([C@@H](c1ccccc1F)O)Cc1cccnc1
Physiochemical Properties
Formula: C14H16FN2O
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 68.39
TPSA: 60.76

Lipophilicity
ILOGP: 2.16
XLOGP3: 1.18
WLOGP: 1.20

MLOGP:-2.15
Silicos ITLogP: 2.62
Consensus LogP:1.00

Water solubility
ESOL
LogS: -2.35
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.004510
Class: Soluble

Ali
LogS: -2.05
Solubility(mg/ml): 2.200000
Solubility(mol/l): 0.008880
Class: Soluble

SilicosIT
LogS: -4.39
Solubility(mg/ml): 0.009960
Solubility(mol/l): 0.000040
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: -6.97
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.79
82850343

[NH3+]CCc1c[nH+]cc2c1cc[nH]2
Physiochemical Properties
Formula: C9H13N3
Mol.Weight: 163.22
Heavy atoms: 12
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 2
H-bond acceptors: 0
H-bond donors: 3
MR: 50.73
TPSA: 57.57

Lipophilicity
ILOGP: 1.14
XLOGP3: 0.30
WLOGP: -0.23

MLOGP:-3.60
Silicos ITLogP: 1.93
Consensus LogP:-0.09

Water solubility
ESOL
LogS: -1.46
Solubility(mg/ml): 5.610000
Solubility(mol/l): 0.034400
Class: Very soluble

Ali
LogS: -1.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.084800
Class: Very soluble

SilicosIT
LogS: -3.35
Solubility(mg/ml): 0.072900
Solubility(mol/l): 0.000447
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.08
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.73
82870650

Cc1c(CCC[NH3+])[nH]c2n1ccn2
Physiochemical Properties
Formula: C9H15N4
Mol.Weight: 179.24
Heavy atoms: 13
Aromatic heavy atoms:8
Fraction Csp3: 0.44
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 53.05
TPSA: 60.73

Lipophilicity
ILOGP: 1.80
XLOGP3: 1.08
WLOGP: 0.15

MLOGP:-3.33
Silicos ITLogP: 1.18
Consensus LogP:0.17

Water solubility
ESOL
LogS: -1.89
Solubility(mg/ml): 2.310000
Solubility(mol/l): 0.012900
Class: Very soluble

Ali
LogS: -1.95
Solubility(mg/ml): 2.020000
Solubility(mol/l): 0.011300
Class: Very soluble

SilicosIT
LogS: -2.54
Solubility(mg/ml): 0.521000
Solubility(mol/l): 0.002900
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
37540916

O=C(N([C@@H]1CCC[NH2+]C1)C)CCn1cncc1
Physiochemical Properties
Formula: C12H21N4O
Mol.Weight: 237.32
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 70.61
TPSA: 54.74

Lipophilicity
ILOGP: 2.02
XLOGP3: -0.50
WLOGP: -0.92

MLOGP:-3.73
Silicos ITLogP: 0.33
Consensus LogP:-0.56

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

Ali
LogS: -0.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.658000
Class: Very soluble

SilicosIT
LogS: -2.11
Solubility(mg/ml): 1.850000
Solubility(mol/l): 0.007800
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: -8.10
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
1828218

CCCC[NH2+]Cc1cccs1
Physiochemical Properties
Formula: C9H16NS
Mol.Weight: 170.30
Heavy atoms: 11
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 5
H-bond acceptors: 0
H-bond donors: 1
MR: 52.57
TPSA: 44.85

Lipophilicity
ILOGP: 2.81
XLOGP3: 2.26
WLOGP: 1.46

MLOGP:-1.84
Silicos ITLogP: 3.48
Consensus LogP:1.63

Water solubility
ESOL
LogS: -2.33
Solubility(mg/ml): 0.804000
Solubility(mol/l): 0.004720
Class: Soluble

Ali
LogS: -2.84
Solubility(mg/ml): 0.247000
Solubility(mol/l): 0.001450
Class: Soluble

SilicosIT
LogS: -3.72
Solubility(mg/ml): 0.032600
Solubility(mol/l): 0.000191
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -5.73
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.82
67805974

[NH3+]C[C@H]1Cc2c(O1)c(ccc2)c1cn[nH]c1
Physiochemical Properties
Formula: C12H14N3O
Mol.Weight: 216.26
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 62.14
TPSA: 65.55

Lipophilicity
ILOGP: 1.33
XLOGP3: 0.97
WLOGP: 0.62

MLOGP:-2.81
Silicos ITLogP: 2.26
Consensus LogP:0.47

Water solubility
ESOL
LogS: -2.17
Solubility(mg/ml): 1.470000
Solubility(mol/l): 0.006780
Class: Soluble

Ali
LogS: -1.93
Solubility(mg/ml): 2.520000
Solubility(mol/l): 0.011600
Class: Very soluble

SilicosIT
LogS: -3.87
Solubility(mg/ml): 0.029400
Solubility(mol/l): 0.000136
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: -6.93
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.87
77485455

CO[C@@H]1C[NH2+]C[C@H]1Nc1cc(C)[nH+]c(n1)C
Physiochemical Properties
Formula: C11H20N4O
Mol.Weight: 224.30
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.64
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 68.04
TPSA: 64.90

Lipophilicity
ILOGP: 2.30
XLOGP3: 0.65
WLOGP: -1.69

MLOGP:-4.11
Silicos ITLogP: 1.13
Consensus LogP:-0.34

Water solubility
ESOL
LogS: -1.72
Solubility(mg/ml): 4.280000
Solubility(mol/l): 0.019100
Class: Very soluble

Ali
LogS: -1.59
Solubility(mg/ml): 5.780000
Solubility(mol/l): 0.025800
Class: Very soluble

SilicosIT
LogS: -3.31
Solubility(mg/ml): 0.109000
Solubility(mol/l): 0.000485
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.17
35570947

CC[NH2+][C@@H](c1ccc2c(c1)C[C@H](O2)C)CC(C)C
Physiochemical Properties
Formula: C16H26NO
Mol.Weight: 248.38
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.62
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 78.46
TPSA: 25.84

Lipophilicity
ILOGP: 3.68
XLOGP3: 3.82
WLOGP: 2.36

MLOGP:-0.63
Silicos ITLogP: 4.04
Consensus LogP:2.65

Water solubility
ESOL
LogS: -3.70
Solubility(mg/ml): 0.049200
Solubility(mol/l): 0.000198
Class: Soluble

Ali
LogS: -4.06
Solubility(mg/ml): 0.021700
Solubility(mol/l): 0.000088
Class: Moderately soluble

SilicosIT
LogS: -4.97
Solubility(mg/ml): 0.002660
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: Yes
CYP3A4: No
Log kp: -5.10
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 3.11
43472199

CCc1[nH+]ccn1C[C@H]1CCC[NH2+]C1
Physiochemical Properties
Formula: C11H21N3
Mol.Weight: 195.30
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.73
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 2
MR: 63.76
TPSA: 35.68

Lipophilicity
ILOGP: 2.26
XLOGP3: 1.10
WLOGP: -0.54

MLOGP:-2.65
Silicos ITLogP: 1.83
Consensus LogP:0.40

Water solubility
ESOL
LogS: -1.81
Solubility(mg/ml): 3.020000
Solubility(mol/l): 0.015500
Class: Very soluble

Ali
LogS: -1.44
Solubility(mg/ml): 7.060000
Solubility(mol/l): 0.036100
Class: Very soluble

SilicosIT
LogS: -2.82
Solubility(mg/ml): 0.296000
Solubility(mol/l): 0.001520
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: -6.71
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
76894580

NC(=O)[C@H](N1CCNc2c1cccc2)C
Physiochemical Properties
Formula: C11H15N3O
Mol.Weight: 205.26
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 66.23
TPSA: 58.36

Lipophilicity
ILOGP: 1.58
XLOGP3: 1.15
WLOGP: -0.16

MLOGP:0.58
Silicos ITLogP: 0.54
Consensus LogP:0.74

Water solubility
ESOL
LogS: -2.00
Solubility(mg/ml): 2.050000
Solubility(mol/l): 0.009970
Class: Soluble

Ali
LogS: -1.97
Solubility(mg/ml): 2.200000
Solubility(mol/l): 0.010700
Class: Very soluble

SilicosIT
LogS: -2.37
Solubility(mg/ml): 0.880000
Solubility(mol/l): 0.004290
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: -6.74
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
83336748

CCc1nc[nH]c(=O)c1[C@H]1NCCC[NH+](C1)C
Physiochemical Properties
Formula: C12H21N4O
Mol.Weight: 237.32
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.67
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 3
MR: 76.01
TPSA: 62.22

Lipophilicity
ILOGP: 2.09
XLOGP3: -0.32
WLOGP: -2.20

MLOGP:-3.37
Silicos ITLogP: 1.79
Consensus LogP:-0.40

Water solubility
ESOL
LogS: -1.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.057700
Class: Very soluble

Ali
LogS: -0.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.298000
Class: Very soluble

SilicosIT
LogS: -3.29
Solubility(mg/ml): 0.121000
Solubility(mol/l): 0.000511
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: -7.97
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.16
52042609

CCC/[NH+]=C(\N[C@H]1CCOc2c1cccc2)/N
Physiochemical Properties
Formula: C13H20N3O
Mol.Weight: 234.32
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 69.68
TPSA: 61.25

Lipophilicity
ILOGP: 2.50
XLOGP3: 1.61
WLOGP: -0.42

MLOGP:1.68
Silicos ITLogP: 2.00
Consensus LogP:1.47

Water solubility
ESOL
LogS: -2.30
Solubility(mg/ml): 1.160000
Solubility(mol/l): 0.004960
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.727000
Solubility(mol/l): 0.003100
Class: Soluble

SilicosIT
LogS: -3.73
Solubility(mg/ml): 0.043900
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: -6.59
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 3.17
83301197

Cn1cc(c2c1c[nH+]cc2)[C@@H]1COCC[NH2+]1
Physiochemical Properties
Formula: C12H17N3O
Mol.Weight: 219.28
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.42
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 2
MR: 67.93
TPSA: 44.91

Lipophilicity
ILOGP: 2.13
XLOGP3: -0.04
WLOGP: -1.08

MLOGP:-3.58
Silicos ITLogP: 1.56
Consensus LogP:-0.20

Water solubility
ESOL
LogS: -1.52
Solubility(mg/ml): 6.550000
Solubility(mol/l): 0.029900
Class: Very soluble

Ali
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.353000
Class: Very soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.155000
Solubility(mol/l): 0.000706
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: -7.67
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.67
83351258

CC(c1nnc(o1)[C@@H](Cc1c[nH]cn1)[NH3+])C
Physiochemical Properties
Formula: C10H16N5O
Mol.Weight: 222.27
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 59.25
TPSA: 95.24

Lipophilicity
ILOGP: 1.23
XLOGP3: -0.03
WLOGP: 0.12

MLOGP:-4.03
Silicos ITLogP: 1.53
Consensus LogP:-0.24

Water solubility
ESOL
LogS: -1.40
Solubility(mg/ml): 8.900000
Solubility(mol/l): 0.040000
Class: Very soluble

Ali
LogS: -1.52
Solubility(mg/ml): 6.710000
Solubility(mol/l): 0.030200
Class: Very soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.159000
Solubility(mol/l): 0.000714
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.68
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.51
96988479

Clc1cc2[nH]cc3c2c(c1Cl)[C@@H]([NH3+])CC3
Physiochemical Properties
Formula: C11H11Cl2N2
Mol.Weight: 242.12
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 0
H-bond acceptors: 0
H-bond donors: 2
MR: 64.91
TPSA: 43.43

Lipophilicity
ILOGP: 1.98
XLOGP3: 2.59
WLOGP: 2.38

MLOGP:-1.04
Silicos ITLogP: 3.76
Consensus LogP:1.93

Water solubility
ESOL
LogS: -3.42
Solubility(mg/ml): 0.092700
Solubility(mol/l): 0.000383
Class: Soluble

Ali
LogS: -3.15
Solubility(mg/ml): 0.171000
Solubility(mol/l): 0.000707
Class: Soluble

SilicosIT
LogS: -4.76
Solubility(mg/ml): 0.004190
Solubility(mol/l): 0.000017
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: -5.94
Druglikeness
Lipinski: 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
49474140

CC[NH+]1CCc2c(C1)c(=O)[nH]c(n2)N
Physiochemical Properties
Formula: C9H15N4O
Mol.Weight: 195.24
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.56
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 3
MR: 59.27
TPSA: 76.21

Lipophilicity
ILOGP: 1.22
XLOGP3: -1.04
WLOGP: -2.21

MLOGP:-3.57
Silicos ITLogP: 0.98
Consensus LogP:-0.93

Water solubility
ESOL
LogS: -0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.226000
Class: Very soluble

Ali
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.846000
Class: Very soluble

SilicosIT
LogS: -2.16
Solubility(mg/ml): 1.340000
Solubility(mol/l): 0.006870
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: -8.23
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: 2.46
77368502

COc1ccc(cc1[C@@H](c1cc[nH]c1)C[NH3+])F
Physiochemical Properties
Formula: C13H16FN2O
Mol.Weight: 235.28
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 65.47
TPSA: 52.66

Lipophilicity
ILOGP: 2.13
XLOGP3: 1.56
WLOGP: 1.96

MLOGP:-2.10
Silicos ITLogP: 3.14
Consensus LogP:1.34

Water solubility
ESOL
LogS: -2.50
Solubility(mg/ml): 0.750000
Solubility(mol/l): 0.003190
Class: Soluble

Ali
LogS: -2.28
Solubility(mg/ml): 1.250000
Solubility(mol/l): 0.005300
Class: Soluble

SilicosIT
LogS: -4.63
Solubility(mg/ml): 0.005480
Solubility(mol/l): 0.000023
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.63
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: 2.68
71533159

[NH3+]CCc1c(nc2n1cccn2)c1c[nH]cc1
Physiochemical Properties
Formula: C12H14N5
Mol.Weight: 228.27
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 66.51
TPSA: 73.62

Lipophilicity
ILOGP: 1.27
XLOGP3: 0.92
WLOGP: 0.51

MLOGP:-3.53
Silicos ITLogP: 1.43
Consensus LogP:0.12

Water solubility
ESOL
LogS: -2.25
Solubility(mg/ml): 1.290000
Solubility(mol/l): 0.005670
Class: Soluble

Ali
LogS: -2.05
Solubility(mg/ml): 2.030000
Solubility(mol/l): 0.008870
Class: Soluble

SilicosIT
LogS: -3.90
Solubility(mg/ml): 0.028800
Solubility(mol/l): 0.000126
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.04
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.60
83336729

CCc1nc[nH]c(=O)c1[C@H]1C[NH2+]CCCN1C
Physiochemical Properties
Formula: C12H21N4O
Mol.Weight: 237.32
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.67
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 76.01
TPSA: 65.60

Lipophilicity
ILOGP: 1.89
XLOGP3: -0.32
WLOGP: -1.81

MLOGP:-3.37
Silicos ITLogP: 1.79
Consensus LogP:-0.37

Water solubility
ESOL
LogS: -1.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.057700
Class: Very soluble

Ali
LogS: -0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.253000
Class: Very soluble

SilicosIT
LogS: -3.29
Solubility(mg/ml): 0.121000
Solubility(mol/l): 0.000511
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: -7.97
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.16
4775341

Cc1ccc(s1)C[NH2+]Cc1ccc(s1)C
Physiochemical Properties
Formula: C12H16NS2
Mol.Weight: 238.39
Heavy atoms: 15
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 0
H-bond donors: 1
MR: 70.45
TPSA: 73.09

Lipophilicity
ILOGP: 3.20
XLOGP3: 3.02
WLOGP: 2.39

MLOGP:-1.19
Silicos ITLogP: 5.67
Consensus LogP:2.62

Water solubility
ESOL
LogS: -3.45
Solubility(mg/ml): 0.084600
Solubility(mol/l): 0.000355
Class: Soluble

Ali
LogS: -4.22
Solubility(mg/ml): 0.014400
Solubility(mol/l): 0.000060
Class: Moderately soluble

SilicosIT
LogS: -5.09
Solubility(mg/ml): 0.001920
Solubility(mol/l): 0.000008
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -5.61
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: 2.28
36730058

CC[NH+]([C@H]1[C@@H](O)O[C@H]([C@H]([C@H]1O)O)CO)CC
Physiochemical Properties
Formula: C10H22NO5
Mol.Weight: 236.29
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 5
MR: 57.96
TPSA: 94.59

Lipophilicity
ILOGP: 2.00
XLOGP3: -1.78
WLOGP: -3.29

MLOGP:-5.13
Silicos ITLogP: -1.58
Consensus LogP:-1.96

Water solubility
ESOL
LogS: 0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.200000
Class: Highly soluble

Ali
LogS: 0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.040000
Class: Highly soluble

SilicosIT
LogS: 1.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.01
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 4.16
51576710

O=C([C@H]1CCCC[NH2+]1)NCc1cccc(n1)C
Physiochemical Properties
Formula: C13H20N3O
Mol.Weight: 234.32
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 71.58
TPSA: 58.60

Lipophilicity
ILOGP: 2.29
XLOGP3: 0.88
WLOGP: -0.41

MLOGP:-3.08
Silicos ITLogP: 2.07
Consensus LogP:0.35

Water solubility
ESOL
LogS: -1.84
Solubility(mg/ml): 3.350000
Solubility(mol/l): 0.014300
Class: Very soluble

Ali
LogS: -1.69
Solubility(mg/ml): 4.730000
Solubility(mol/l): 0.020200
Class: Very soluble

SilicosIT
LogS: -4.03
Solubility(mg/ml): 0.021700
Solubility(mol/l): 0.000093
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: -7.10
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
95070980

CN(c1nc2c([nH]1)cccc2)C[C@@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C13H19N4
Mol.Weight: 231.32
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.46
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 75.09
TPSA: 48.53

Lipophilicity
ILOGP: 2.42
XLOGP3: 2.07
WLOGP: 0.34

MLOGP:-1.96
Silicos ITLogP: 1.94
Consensus LogP:0.96

Water solubility
ESOL
LogS: -2.77
Solubility(mg/ml): 0.391000
Solubility(mol/l): 0.001690
Class: Soluble

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

SilicosIT
LogS: -3.98
Solubility(mg/ml): 0.024400
Solubility(mol/l): 0.000105
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: -6.24
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: 2.50
1579627

[NH3+]CC(=O)NCC(=O)N[C@H](C(=O)N)C
Physiochemical Properties
Formula: C7H15N4O3
Mol.Weight: 203.22
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.57
Rotatable bonds: 7
H-bond acceptors: 3
H-bond donors: 4
MR: 48.64
TPSA: 128.93

Lipophilicity
ILOGP: 0.25
XLOGP3: -2.68
WLOGP: -3.67

MLOGP:-6.03
Silicos ITLogP: -1.91
Consensus LogP:-2.81

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

Ali
LogS: 0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.330000
Class: Highly soluble

SilicosIT
LogS: -0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.434000
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: -9.44
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96
83284449

C1COC[C@H]([NH2+]1)c1c[nH]c2c1cc[nH+]c2
Physiochemical Properties
Formula: C11H15N3O
Mol.Weight: 205.26
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 3
MR: 63.03
TPSA: 55.77

Lipophilicity
ILOGP: 1.52
XLOGP3: 0.01
WLOGP: -1.09

MLOGP:-3.86
Silicos ITLogP: 2.16
Consensus LogP:-0.25

Water solubility
ESOL
LogS: -1.50
Solubility(mg/ml): 6.540000
Solubility(mol/l): 0.031900
Class: Very soluble

Ali
LogS: -0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.185000
Class: Very soluble

SilicosIT
LogS: -3.59
Solubility(mg/ml): 0.053100
Solubility(mol/l): 0.000259
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: -7.54
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: 2.54
12632167

O/C(=[NH+]\C1=N[C@@H]2[C@H](N1)CCCC2)/c1ccccc1
Physiochemical Properties
Formula: C14H18N3O
Mol.Weight: 244.31
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 80.48
TPSA: 58.59

Lipophilicity
ILOGP: 2.26
XLOGP3: 2.32
WLOGP: -0.42

MLOGP:2.26
Silicos ITLogP: 2.69
Consensus LogP:1.82

Water solubility
ESOL
LogS: -2.93
Solubility(mg/ml): 0.286000
Solubility(mol/l): 0.001170
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.158000
Solubility(mol/l): 0.000647
Class: Soluble

SilicosIT
LogS: -3.48
Solubility(mg/ml): 0.080000
Solubility(mol/l): 0.000327
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -6.14
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 4.08
83366028

O=C([C@@H](Cc1c[nH]cn1)[NH3+])NC[C@H]1CCCO1
Physiochemical Properties
Formula: C11H19N4O2
Mol.Weight: 239.29
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 63.14
TPSA: 94.65

Lipophilicity
ILOGP: 1.18
XLOGP3: -0.80
WLOGP: -1.14

MLOGP:-4.83
Silicos ITLogP: 0.88
Consensus LogP:-0.94

Water solubility
ESOL
LogS: -0.64
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.228000
Class: Very soluble

Ali
LogS: -0.71
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.196000
Class: Very soluble

SilicosIT
LogS: -2.36
Solubility(mg/ml): 1.040000
Solubility(mol/l): 0.004360
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: -8.33
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.11
96872042

[O-]C(=O)[C@H]1[C@@H]2[C@H]1[C@@H]([NH2+]C2)c1cccc(c1)O
Physiochemical Properties
Formula: C12H13NO3
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 60.75
TPSA: 76.97

Lipophilicity
ILOGP: 1.30
XLOGP3: -1.72
WLOGP: -2.08

MLOGP:-2.68
Silicos ITLogP: 0.76
Consensus LogP:-0.89

Water solubility
ESOL
LogS: -0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.548000
Class: Very soluble

Ali
LogS: 0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.140000
Class: Highly soluble

SilicosIT
LogS: -1.71
Solubility(mg/ml): 4.240000
Solubility(mol/l): 0.019300
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66
50228574

O=C(N1CC[C@@H](C1)[NH3+])CCn1cncc1
Physiochemical Properties
Formula: C10H17N4O
Mol.Weight: 209.27
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 61.19
TPSA: 65.77

Lipophilicity
ILOGP: 1.64
XLOGP3: -1.37
WLOGP: -1.26

MLOGP:-4.31
Silicos ITLogP: -0.33
Consensus LogP:-1.13

Water solubility
ESOL
LogS: -0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.553000
Class: Very soluble

Ali
LogS: 0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.090000
Class: Highly soluble

SilicosIT
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.093100
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.55
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.37
72386883

O[C@@H]1CCN(C1)c1[nH+]ccc(c1)C1CC[NH2+]CC1
Physiochemical Properties
Formula: C14H23N3O
Mol.Weight: 249.35
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.64
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 3
MR: 80.69
TPSA: 54.22

Lipophilicity
ILOGP: 2.18
XLOGP3: 0.93
WLOGP: -1.25

MLOGP:-2.46
Silicos ITLogP: 1.58
Consensus LogP:0.20

Water solubility
ESOL
LogS: -2.09
Solubility(mg/ml): 2.040000
Solubility(mol/l): 0.008190
Class: Soluble

Ali
LogS: -1.65
Solubility(mg/ml): 5.520000
Solubility(mol/l): 0.022100
Class: Very soluble

SilicosIT
LogS: -2.88
Solubility(mg/ml): 0.329000
Solubility(mol/l): 0.001320
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: -7.16
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.84
15418419

Cc1cc(nc(n1)N)N1CC[NH2+]CC1
Physiochemical Properties
Formula: C9H16N5
Mol.Weight: 194.26
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.56
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 63.72
TPSA: 71.65

Lipophilicity
ILOGP: 1.67
XLOGP3: 0.06
WLOGP: -2.00

MLOGP:-4.03
Silicos ITLogP: 0.33
Consensus LogP:-0.79

Water solubility
ESOL
LogS: -1.33
Solubility(mg/ml): 9.020000
Solubility(mol/l): 0.046400
Class: Very soluble

Ali
LogS: -1.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.076200
Class: Very soluble

SilicosIT
LogS: -2.18
Solubility(mg/ml): 1.280000
Solubility(mol/l): 0.006590
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: -7.44
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
19419008

O[S@](=O)C[C@@H](C(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C3H7NO4S
Mol.Weight: 153.16
Heavy atoms: 9
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 30.18
TPSA: 124.28

Lipophilicity
ILOGP: -0.20
XLOGP3: -4.19
WLOGP: -2.57

MLOGP:-5.51
Silicos ITLogP: -2.28
Consensus LogP:-2.95

Water solubility
ESOL
LogS: 2.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 1.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.21
Druglikeness
Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 3
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.05
40852022

N#Cc1ccsc1NC(=O)[C@@H]1[NH2+]C[C@H](C1)O
Physiochemical Properties
Formula: C10H12N3O2S
Mol.Weight: 238.29
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 64.49
TPSA: 117.97

Lipophilicity
ILOGP: 1.35
XLOGP3: 0.53
WLOGP: -1.32

MLOGP:-4.53
Silicos ITLogP: 1.27
Consensus LogP:-0.54

Water solubility
ESOL
LogS: -1.68
Solubility(mg/ml): 4.930000
Solubility(mol/l): 0.020700
Class: Very soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.629000
Solubility(mol/l): 0.002640
Class: Soluble

SilicosIT
LogS: -1.89
Solubility(mg/ml): 3.110000
Solubility(mol/l): 0.013000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.38
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.28
75184396

C[NH+]1CCC[C@@H](C1)Nc1ccc2c(c1)[nH]c(n2)C
Physiochemical Properties
Formula: C14H21N4
Mol.Weight: 245.34
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.50
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 3
MR: 80.06
TPSA: 45.15

Lipophilicity
ILOGP: 2.10
XLOGP3: 2.46
WLOGP: 0.39

MLOGP:-2.10
Silicos ITLogP: 2.31
Consensus LogP:1.03

Water solubility
ESOL
LogS: -3.15
Solubility(mg/ml): 0.174000
Solubility(mol/l): 0.000710
Class: Soluble

Ali
LogS: -3.05
Solubility(mg/ml): 0.218000
Solubility(mol/l): 0.000887
Class: Soluble

SilicosIT
LogS: -4.24
Solubility(mg/ml): 0.014200
Solubility(mol/l): 0.000058
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: -6.05
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.62
82389524

C1Nc2ccsc2c2c(C1)n[nH]c2
Physiochemical Properties
Formula: C9H9N3S
Mol.Weight: 191.25
Heavy atoms: 13
Aromatic heavy atoms:10
Fraction Csp3: 0.22
Rotatable bonds: 0
H-bond acceptors: 1
H-bond donors: 2
MR: 56.99
TPSA: 68.95

Lipophilicity
ILOGP: 1.23
XLOGP3: 1.61
WLOGP: 1.53

MLOGP:0.89
Silicos ITLogP: 3.24
Consensus LogP:1.70

Water solubility
ESOL
LogS: -2.61
Solubility(mg/ml): 0.470000
Solubility(mol/l): 0.002460
Class: Soluble

Ali
LogS: -2.67
Solubility(mg/ml): 0.409000
Solubility(mol/l): 0.002140
Class: Soluble

SilicosIT
LogS: -3.63
Solubility(mg/ml): 0.045100
Solubility(mol/l): 0.000236
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log kp: -6.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.91
83662143

CC(=O)NC[C@@H]1NCCc2c1cc(O)cc2
Physiochemical Properties
Formula: C12H16N2O2
Mol.Weight: 220.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 65.23
TPSA: 61.36

Lipophilicity
ILOGP: 1.47
XLOGP3: 0.32
WLOGP: 0.01

MLOGP:0.60
Silicos ITLogP: 1.38
Consensus LogP:0.76

Water solubility
ESOL
LogS: -1.49
Solubility(mg/ml): 7.180000
Solubility(mol/l): 0.032600
Class: Very soluble

Ali
LogS: -1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.067300
Class: Very soluble

SilicosIT
LogS: -3.27
Solubility(mg/ml): 0.117000
Solubility(mol/l): 0.000533
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: -7.42
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: 2.28
96973747

COc1c(cccc1C)CCc1[nH+]c(cn1C)N
Physiochemical Properties
Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 74.51
TPSA: 54.32

Lipophilicity
ILOGP: 2.29
XLOGP3: 2.25
WLOGP: 1.53

MLOGP:1.27
Silicos ITLogP: 2.43
Consensus LogP:1.95

Water solubility
ESOL
LogS: -2.97
Solubility(mg/ml): 0.262000
Solubility(mol/l): 0.001060
Class: Soluble

Ali
LogS: -3.03
Solubility(mg/ml): 0.232000
Solubility(mol/l): 0.000940
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012800
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: Yes
CYP3A4: No
Log kp: -6.21
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
82396901

[NH3+]C[C@@H]1CCn2c1c([nH+]c2)C(C)C
Physiochemical Properties
Formula: C10H19N3
Mol.Weight: 181.28
Heavy atoms: 13
Aromatic heavy atoms:5
Fraction Csp3: 0.70
Rotatable bonds: 2
H-bond acceptors: 0
H-bond donors: 2
MR: 55.39
TPSA: 46.71

Lipophilicity
ILOGP: 1.85
XLOGP3: 0.39
WLOGP: 0.15

MLOGP:-2.94
Silicos ITLogP: 1.18
Consensus LogP:0.13

Water solubility
ESOL
LogS: -1.36
Solubility(mg/ml): 7.870000
Solubility(mol/l): 0.043400
Class: Very soluble

Ali
LogS: -0.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.116000
Class: Very soluble

SilicosIT
LogS: -1.88
Solubility(mg/ml): 2.410000
Solubility(mol/l): 0.013300
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: -7.13
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.15
83349828

C1CC[NH2+][C@H](C1)c1nnc(o1)c1c[nH]cn1
Physiochemical Properties
Formula: C10H14N5O
Mol.Weight: 220.25
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.50
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 61.64
TPSA: 84.21

Lipophilicity
ILOGP: 1.39
XLOGP3: -0.13
WLOGP: -0.46

MLOGP:-3.76
Silicos ITLogP: 1.64
Consensus LogP:-0.26

Water solubility
ESOL
LogS: -1.45
Solubility(mg/ml): 7.740000
Solubility(mol/l): 0.035100
Class: Very soluble

Ali
LogS: -1.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.065400
Class: Very soluble

SilicosIT
LogS: -3.44
Solubility(mg/ml): 0.080300
Solubility(mol/l): 0.000365
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: -7.74
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.38
82354342

Nc1nc2C[C@H]([NH2+]Cc2c(=O)[nH]1)C1CCCC1
Physiochemical Properties
Formula: C12H19N4O
Mol.Weight: 235.31
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.67
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 3
MR: 71.49
TPSA: 88.38

Lipophilicity
ILOGP: 1.55
XLOGP3: 0.02
WLOGP: -0.99

MLOGP:-2.70
Silicos ITLogP: 1.73
Consensus LogP:-0.08

Water solubility
ESOL
LogS: -1.51
Solubility(mg/ml): 7.330000
Solubility(mol/l): 0.031100
Class: Very soluble

Ali
LogS: -1.43
Solubility(mg/ml): 8.780000
Solubility(mol/l): 0.037300
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.72
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.20
83367755

[O-]C(=O)C[C@H](C(=O)NCc1cccc(c1)F)[NH3+]
Physiochemical Properties
Formula: C11H13FN2O3
Mol.Weight: 240.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 57.39
TPSA: 96.87

Lipophilicity
ILOGP: 1.23
XLOGP3: -2.52
WLOGP: -1.54

MLOGP:-2.94
Silicos ITLogP: 0.84
Consensus LogP:-0.98

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.05
83335298

[NH3+]C[C@@H](c1cc[nH+]c(c1)N1CCCC1)C(=O)[O-]
Physiochemical Properties
Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 68.15
TPSA: 85.15

Lipophilicity
ILOGP: 1.31
XLOGP3: -1.93
WLOGP: -2.20

MLOGP:-3.10
Silicos ITLogP: 0.81
Consensus LogP:-1.03

Water solubility
ESOL
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.820000
Class: Very soluble

Ali
LogS: 0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.610000
Class: Highly soluble

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.680000
Solubility(mol/l): 0.011300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.11
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
83376926

COC[C@@H](C(=O)NCc1c[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: 3
MR: 70.54
TPSA: 81.76

Lipophilicity
ILOGP: 1.70
XLOGP3: 0.04
WLOGP: -0.11

MLOGP:-3.81
Silicos ITLogP: 1.64
Consensus LogP:-0.11

Water solubility
ESOL
LogS: -1.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.041800
Class: Very soluble

Ali
LogS: -1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.049000
Class: Very soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.030100
Solubility(mol/l): 0.000121
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.79
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
37608124

O=C(C[C@@H]([NH3+])C)Nc1ccccc1n1cnnn1
Physiochemical Properties
Formula: C11H15N6O
Mol.Weight: 247.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 67.05
TPSA: 100.34

Lipophilicity
ILOGP: 1.90
XLOGP3: 0.38
WLOGP: -0.57

MLOGP:-2.91
Silicos ITLogP: -0.34
Consensus LogP:-0.31

Water solubility
ESOL
LogS: -1.73
Solubility(mg/ml): 4.550000
Solubility(mol/l): 0.018400
Class: Very soluble

Ali
LogS: -2.05
Solubility(mg/ml): 2.190000
Solubility(mol/l): 0.008860
Class: Soluble

SilicosIT
LogS: -2.67
Solubility(mg/ml): 0.529000
Solubility(mol/l): 0.002140
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.54
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.81
65382374

CC(=O)Nc1cccc(c1)c1c[nH]c([nH+]1)C
Physiochemical Properties
Formula: C12H14N3O
Mol.Weight: 216.26
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 3
MR: 64.20
TPSA: 59.03

Lipophilicity
ILOGP: 1.53
XLOGP3: 1.30
WLOGP: 1.57

MLOGP:0.79
Silicos ITLogP: 2.56
Consensus LogP:1.55

Water solubility
ESOL
LogS: -2.31
Solubility(mg/ml): 1.060000
Solubility(mol/l): 0.004890
Class: Soluble

Ali
LogS: -2.14
Solubility(mg/ml): 1.570000
Solubility(mol/l): 0.007250
Class: Soluble

SilicosIT
LogS: -4.53
Solubility(mg/ml): 0.006320
Solubility(mol/l): 0.000029
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: -6.70
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: 2.10
35465072

C[NH2+][C@H]([C@H]1Cc2c(O1)cccc2)c1ccccc1
Physiochemical Properties
Formula: C16H18NO
Mol.Weight: 240.32
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 73.95
TPSA: 25.84

Lipophilicity
ILOGP: 2.83
XLOGP3: 3.09
WLOGP: 1.60

MLOGP:-0.89
Silicos ITLogP: 3.39
Consensus LogP:2.00

Water solubility
ESOL
LogS: -3.57
Solubility(mg/ml): 0.064400
Solubility(mol/l): 0.000268
Class: Soluble

Ali
LogS: -3.30
Solubility(mg/ml): 0.120000
Solubility(mol/l): 0.000501
Class: Soluble

SilicosIT
LogS: -5.47
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: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log kp: -5.57
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: 2.94
75809622

[NH3+]C[C@@H]1Cc2[nH+]c([nH]c2c2c1c([nH]n2)C(=O)[O-])C
Physiochemical Properties
Formula: C11H14N5O2
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 4
MR: 63.64
TPSA: 126.38

Lipophilicity
ILOGP: 0.27
XLOGP3: -2.79
WLOGP: -2.23

MLOGP:-4.35
Silicos ITLogP: 1.26
Consensus LogP:-1.57

Water solubility
ESOL
LogS: 0.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.260000
Class: Highly soluble

Ali
LogS: 0.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.900000
Class: Highly soluble

SilicosIT
LogS: -2.72
Solubility(mg/ml): 0.469000
Solubility(mol/l): 0.001890
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.80
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.60
48962490

CN(c1cc(C)[nH+]c(n1)N)Cc1ccccn1
Physiochemical Properties
Formula: C12H16N5
Mol.Weight: 230.29
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 68.79
TPSA: 69.18

Lipophilicity
ILOGP: 1.87
XLOGP3: 1.17
WLOGP: 0.67

MLOGP:0.27
Silicos ITLogP: 1.11
Consensus LogP:1.02

Water solubility
ESOL
LogS: -2.33
Solubility(mg/ml): 1.080000
Solubility(mol/l): 0.004690
Class: Soluble

Ali
LogS: -2.22
Solubility(mg/ml): 1.390000
Solubility(mol/l): 0.006050
Class: Soluble

SilicosIT
LogS: -3.96
Solubility(mg/ml): 0.025200
Solubility(mol/l): 0.000109
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: -6.87
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: 2.31
83659890

Oc1ccc2c(c1)CCN[C@H]2c1cnc(cn1)C
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.29
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 2
MR: 72.85
TPSA: 58.04

Lipophilicity
ILOGP: 1.82
XLOGP3: 0.96
WLOGP: 1.02

MLOGP:0.56
Silicos ITLogP: 2.45
Consensus LogP:1.36

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004280
Class: Soluble

Ali
LogS: -1.77
Solubility(mg/ml): 4.130000
Solubility(mol/l): 0.017100
Class: Very soluble

SilicosIT
LogS: -4.64
Solubility(mg/ml): 0.005540
Solubility(mol/l): 0.000023
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.87
83276940

C1CC[C@H]([NH2+]1)c1c[nH]c2c1cc[nH+]c2
Physiochemical Properties
Formula: C11H15N3
Mol.Weight: 189.26
Heavy atoms: 14
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 1
H-bond acceptors: 0
H-bond donors: 3
MR: 61.94
TPSA: 46.54

Lipophilicity
ILOGP: 1.52
XLOGP3: 0.87
WLOGP: -0.32

MLOGP:-3.01
Silicos ITLogP: 2.55
Consensus LogP:0.32

Water solubility
ESOL
LogS: -1.97
Solubility(mg/ml): 2.020000
Solubility(mol/l): 0.010700
Class: Very soluble

Ali
LogS: -1.43
Solubility(mg/ml): 7.010000
Solubility(mol/l): 0.037000
Class: Very soluble

SilicosIT
LogS: -3.84
Solubility(mg/ml): 0.027200
Solubility(mol/l): 0.000144
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: -6.84
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
37748686

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

Lipophilicity
ILOGP: 1.56
XLOGP3: -0.10
WLOGP: -1.66

MLOGP:-4.00
Silicos ITLogP: 0.97
Consensus LogP:-0.64

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

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

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.235000
Solubility(mol/l): 0.000955
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.87
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.65
76089403

[NH3+]CC[C@@H]1CCCc2c1[nH+]c([nH]2)C
Physiochemical Properties
Formula: C10H19N3
Mol.Weight: 181.28
Heavy atoms: 13
Aromatic heavy atoms:5
Fraction Csp3: 0.70
Rotatable bonds: 2
H-bond acceptors: 0
H-bond donors: 3
MR: 55.46
TPSA: 57.57

Lipophilicity
ILOGP: 1.50
XLOGP3: 0.75
WLOGP: 0.19

MLOGP:-2.94
Silicos ITLogP: 2.32
Consensus LogP:0.36

Water solubility
ESOL
LogS: -1.59
Solubility(mg/ml): 4.670000
Solubility(mol/l): 0.025800
Class: Very soluble

Ali
LogS: -1.54
Solubility(mg/ml): 5.250000
Solubility(mol/l): 0.028900
Class: Very soluble

SilicosIT
LogS: -2.95
Solubility(mg/ml): 0.203000
Solubility(mol/l): 0.001120
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: -6.87
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.02
96873480

CN1CC[C@@H]([C@@H](C1)[NH3+])c1ncc2n1CCN2
Physiochemical Properties
Formula: C11H20N5
Mol.Weight: 222.31
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.73
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 71.28
TPSA: 60.73

Lipophilicity
ILOGP: 1.43
XLOGP3: -0.58
WLOGP: -1.61

MLOGP:-3.65
Silicos ITLogP: -0.38
Consensus LogP:-0.96

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

Ali
LogS: -0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.596000
Class: Very soluble

SilicosIT
LogS: -1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.048800
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: -8.07
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.63
76167769

Fc1ccc(cc1C(=[NH2+])N)C[C@H]1COCC[NH2+]1
Physiochemical Properties
Formula: C12H18FN3O
Mol.Weight: 239.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 69.18
TPSA: 77.45

Lipophilicity
ILOGP: 1.68
XLOGP3: 0.51
WLOGP: -2.17

MLOGP:-2.28
Silicos ITLogP: 2.11
Consensus LogP:-0.03

Water solubility
ESOL
LogS: -1.71
Solubility(mg/ml): 4.690000
Solubility(mol/l): 0.019600
Class: Very soluble

Ali
LogS: -1.71
Solubility(mg/ml): 4.700000
Solubility(mol/l): 0.019600
Class: Very soluble

SilicosIT
LogS: -3.49
Solubility(mg/ml): 0.076900
Solubility(mol/l): 0.000321
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.40
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.57
67473331

Cc1n[nH]c(c1)C(=O)Nc1cnc2n1CCCC2
Physiochemical Properties
Formula: C12H15N5O
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.42
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 67.28
TPSA: 75.60

Lipophilicity
ILOGP: 1.31
XLOGP3: 0.93
WLOGP: 1.31

MLOGP:0.68
Silicos ITLogP: 1.41
Consensus LogP:1.13

Water solubility
ESOL
LogS: -2.16
Solubility(mg/ml): 1.700000
Solubility(mol/l): 0.006920
Class: Soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.930000
Solubility(mol/l): 0.007870
Class: Soluble

SilicosIT
LogS: -3.27
Solubility(mg/ml): 0.132000
Solubility(mol/l): 0.000540
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: -7.14
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.68
82399687

[NH3+][C@H]1Cc2c(C1)c1c([nH]2)c[nH+]cc1
Physiochemical Properties
Formula: C10H13N3
Mol.Weight: 175.23
Heavy atoms: 13
Aromatic heavy atoms:9
Fraction Csp3: 0.30
Rotatable bonds: 0
H-bond acceptors: 0
H-bond donors: 3
MR: 53.58
TPSA: 57.57

Lipophilicity
ILOGP: 1.22
XLOGP3: 0.43
WLOGP: -0.31

MLOGP:-3.30
Silicos ITLogP: 2.02
Consensus LogP:0.01

Water solubility
ESOL
LogS: -1.71
Solubility(mg/ml): 3.420000
Solubility(mol/l): 0.019500
Class: Very soluble

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

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.125000
Solubility(mol/l): 0.000713
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.06
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
37560439

O=C(C[C@H](c1ccccc1)[NH3+])Nc1ccn(n1)C
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: 71.06
TPSA: 74.56

Lipophilicity
ILOGP: 1.89
XLOGP3: 0.82
WLOGP: 0.22

MLOGP:-2.64
Silicos ITLogP: 0.72
Consensus LogP:0.20

Water solubility
ESOL
LogS: -2.00
Solubility(mg/ml): 2.450000
Solubility(mol/l): 0.010000
Class: Very soluble

Ali
LogS: -1.97
Solubility(mg/ml): 2.640000
Solubility(mol/l): 0.010800
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: -7.21
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: 2.51
76087923

Cn1c[nH+]c2c1C[C@@H](CC2)C[C@H]([NH3+])C
Physiochemical Properties
Formula: C11H21N3
Mol.Weight: 195.30
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.73
Rotatable bonds: 2
H-bond acceptors: 0
H-bond donors: 2
MR: 60.20
TPSA: 46.71

Lipophilicity
ILOGP: 1.96
XLOGP3: 0.84
WLOGP: -0.04

MLOGP:-2.65
Silicos ITLogP: 1.44
Consensus LogP:0.31

Water solubility
ESOL
LogS: -1.71
Solubility(mg/ml): 3.790000
Solubility(mol/l): 0.019400
Class: Very soluble

Ali
LogS: -1.40
Solubility(mg/ml): 7.710000
Solubility(mol/l): 0.039500
Class: Very soluble

SilicosIT
LogS: -2.16
Solubility(mg/ml): 1.350000
Solubility(mol/l): 0.006920
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: -6.89
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.45
28521744

Cc1ccccc1COC[C@H](c1ccccc1)[NH3+]
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: 75.53
TPSA: 36.87

Lipophilicity
ILOGP: 2.39
XLOGP3: 2.53
WLOGP: 2.02

MLOGP:-0.77
Silicos ITLogP: 3.59
Consensus LogP:1.95

Water solubility
ESOL
LogS: -3.10
Solubility(mg/ml): 0.193000
Solubility(mol/l): 0.000795
Class: Soluble

Ali
LogS: -2.95
Solubility(mg/ml): 0.271000
Solubility(mol/l): 0.001120
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: 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: 2.66
37815453

O=C(N1CCO[C@@H]2[C@H]1CCCC2)C[NH2+]C(C)C
Physiochemical Properties
Formula: C13H25N2O2
Mol.Weight: 241.35
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.92
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 72.53
TPSA: 46.15

Lipophilicity
ILOGP: 2.75
XLOGP3: 1.09
WLOGP: -0.25

MLOGP:-2.79
Silicos ITLogP: 1.33
Consensus LogP:0.42

Water solubility
ESOL
LogS: -1.76
Solubility(mg/ml): 4.200000
Solubility(mol/l): 0.017400
Class: Very soluble

Ali
LogS: -1.65
Solubility(mg/ml): 5.390000
Solubility(mol/l): 0.022300
Class: Very soluble

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.710000
Solubility(mol/l): 0.011200
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.12
82397937

[O-]C(=O)[C@@H]1[NH2+]CCc2c1cc[nH+]c2
Physiochemical Properties
Formula: C9H11N2O2
Mol.Weight: 179.20
Heavy atoms: 13
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 50.07
TPSA: 70.88

Lipophilicity
ILOGP: 0.88
XLOGP3: -2.23
WLOGP: -3.29

MLOGP:-3.82
Silicos ITLogP: 0.83
Consensus LogP:-1.53

Water solubility
ESOL
LogS: 0.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.510000
Class: Highly soluble

Ali
LogS: 1.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.05
Solubility(mg/ml): 1.600000
Solubility(mol/l): 0.008950
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: -8.98
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
83301153

C1OC[C@H]([NH2+]CC1)c1c[nH]c2c1cc[nH+]c2
Physiochemical Properties
Formula: C12H17N3O
Mol.Weight: 219.28
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.42
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 3
MR: 67.83
TPSA: 55.77

Lipophilicity
ILOGP: 1.86
XLOGP3: 0.37
WLOGP: -0.70

MLOGP:-3.58
Silicos ITLogP: 2.37
Consensus LogP:0.06

Water solubility
ESOL
LogS: -1.78
Solubility(mg/ml): 3.610000
Solubility(mol/l): 0.016500
Class: Very soluble

Ali
LogS: -1.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.078300
Class: Very soluble

SilicosIT
LogS: -3.87
Solubility(mg/ml): 0.029700
Solubility(mol/l): 0.000136
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: -7.37
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.71
4298842

CC([NH2+]Cc1cnc(s1)c1ccccc1)C
Physiochemical Properties
Formula: C13H17N2S
Mol.Weight: 233.35
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 71.00
TPSA: 57.74

Lipophilicity
ILOGP: 3.00
XLOGP3: 2.82
WLOGP: 2.13

MLOGP:-1.62
Silicos ITLogP: 4.20
Consensus LogP:2.11

Water solubility
ESOL
LogS: -3.31
Solubility(mg/ml): 0.115000
Solubility(mol/l): 0.000492
Class: Soluble

Ali
LogS: -3.69
Solubility(mg/ml): 0.047600
Solubility(mol/l): 0.000204
Class: Soluble

SilicosIT
LogS: -5.10
Solubility(mg/ml): 0.001860
Solubility(mol/l): 0.000008
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: -5.72
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: 2.76