ADME PROPERTIES of ICAM ligands
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ZINC ID           RADAR PROPERTIES
63887176

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10
83378191

NC(=O)C[C@@H](c1nnc(o1)c1cccnc1N)[NH3+]
Physiochemical Properties
Formula: C10H13N6O2
Mol.Weight: 249.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 3
MR: 63.39
TPSA: 148.56

Lipophilicity
ILOGP: 1.00
XLOGP3: -2.23
WLOGP: -1.44

MLOGP:-4.80
Silicos ITLogP: -0.55
Consensus LogP:-1.61

Water solubility
ESOL
LogS: -0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.678000
Class: Very soluble

Ali
LogS: -0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.440000
Class: Very soluble

SilicosIT
LogS: -2.34
Solubility(mg/ml): 1.130000
Solubility(mol/l): 0.004550
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: -9.40
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.41
20254485

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66
37629670

NC(=O)C[C@H](C(=O)Nc1ccc2c(c1)[nH]nc2)[NH3+]
Physiochemical Properties
Formula: C11H14N5O2
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 4
MR: 66.89
TPSA: 128.51

Lipophilicity
ILOGP: -0.86
XLOGP3: -1.30
WLOGP: -1.20

MLOGP:-4.57
Silicos ITLogP: -0.09
Consensus LogP:-1.61

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
82548336

[O-]C(=O)C[C@@H](C(=O)Nc1ccc(c(c1)C)C)[NH3+]
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: 1.36
XLOGP3: -1.56
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.63

Water solubility
ESOL
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.558000
Class: Very soluble

Ali
LogS: 0.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.080000
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: -8.85
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: 2.15
37622778

COc1ccccc1NC(=O)[C@@H](CC(=O)N)[NH3+]
Physiochemical Properties
Formula: C11H16N3O3
Mol.Weight: 238.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 63.73
TPSA: 109.06

Lipophilicity
ILOGP: 1.43
XLOGP3: -0.96
WLOGP: -1.07

MLOGP:-4.03
Silicos ITLogP: -0.15
Consensus LogP:-0.96

Water solubility
ESOL
LogS: -0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.264000
Class: Very soluble

Ali
LogS: -0.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.143000
Class: Very soluble

SilicosIT
LogS: -2.22
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.006070
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.44
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30
37623218

[NH3+][C@@H](C(=O)Nc1cc(F)cc(c1)F)CC(=O)N
Physiochemical Properties
Formula: C10H12F2N3O2
Mol.Weight: 244.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 57.16
TPSA: 99.83

Lipophilicity
ILOGP: 0.78
XLOGP3: -0.73
WLOGP: 0.04

MLOGP:-2.95
Silicos ITLogP: 0.69
Consensus LogP:-0.44

Water solubility
ESOL
LogS: -0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.149000
Class: Very soluble

Ali
LogS: -0.89
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.129000
Class: Very soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.551000
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: -8.31
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: 2.23
83375000

NC(=O)C[C@@H](c1nnc(o1)c1ccccc1C)[NH3+]
Physiochemical Properties
Formula: C12H15N4O2
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 66.15
TPSA: 109.65

Lipophilicity
ILOGP: 1.55
XLOGP3: -0.45
WLOGP: -0.12

MLOGP:-3.31
Silicos ITLogP: 1.16
Consensus LogP:-0.23

Water solubility
ESOL
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.052700
Class: Very soluble

Ali
LogS: -1.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.041000
Class: Very soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.085500
Solubility(mol/l): 0.000346
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.45
37481765

NC(=O)C[C@H](C(=O)Nc1ccccc1Cl)[NH3+]
Physiochemical Properties
Formula: C10H13ClN3O2
Mol.Weight: 242.68
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 62.25
TPSA: 99.83

Lipophilicity
ILOGP: 1.26
XLOGP3: -0.75
WLOGP: -0.43

MLOGP:-3.22
Silicos ITLogP: 0.45
Consensus LogP:-0.54

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

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

SilicosIT
LogS: -2.71
Solubility(mg/ml): 0.479000
Solubility(mol/l): 0.001970
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.31
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25
76137566

[NH3+]C[C@H](C(=O)[O-])Cc1nc2c(n1CC)cccc2
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 68.98
TPSA: 85.59

Lipophilicity
ILOGP: 1.64
XLOGP3: -1.65
WLOGP: -0.79

MLOGP:-2.73
Silicos ITLogP: 1.18
Consensus LogP:-0.47

Water solubility
ESOL
LogS: -0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.423000
Class: Very soluble

Ali
LogS: 0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.310000
Class: Highly soluble

SilicosIT
LogS: -2.76
Solubility(mg/ml): 0.434000
Solubility(mol/l): 0.001750
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.98
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: 2.68
74426362

CCc1ccc(cc1)C(=O)[C@H](CC(=O)[O-])N
Physiochemical Properties
Formula: C12H14NO3
Mol.Weight: 220.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 58.56
TPSA: 83.22

Lipophilicity
ILOGP: 1.43
XLOGP3: -1.25
WLOGP: -0.10

MLOGP:1.04
Silicos ITLogP: 1.66
Consensus LogP:0.56

Water solubility
ESOL
LogS: -0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.431000
Class: Very soluble

Ali
LogS: 0.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.996000
Class: Very soluble

SilicosIT
LogS: -2.61
Solubility(mg/ml): 0.536000
Solubility(mol/l): 0.002430
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.53
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.94
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
83364581

NC(=O)C[C@@H](C(=O)NCc1ccccc1O)[NH3+]
Physiochemical Properties
Formula: C11H16N3O3
Mol.Weight: 238.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 4
MR: 62.53
TPSA: 120.06

Lipophilicity
ILOGP: 0.37
XLOGP3: -0.80
WLOGP: -1.66

MLOGP:-4.30
Silicos ITLogP: -0.29
Consensus LogP:-1.34

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

Ali
LogS: -1.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.057200
Class: Very soluble

SilicosIT
LogS: -1.92
Solubility(mg/ml): 2.870000
Solubility(mol/l): 0.012100
Class: Soluble

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

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03
52311962

Cn1nc(cc1SC[C@@H]([NH3+])C(=O)N)C
Physiochemical Properties
Formula: C8H15N4OS
Mol.Weight: 215.30
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 56.66
TPSA: 113.85

Lipophilicity
ILOGP: 1.08
XLOGP3: -0.48
WLOGP: -1.08

MLOGP:-4.25
Silicos ITLogP: -0.29
Consensus LogP:-1.01

Water solubility
ESOL
LogS: -0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.134000
Class: Very soluble

Ali
LogS: -1.44
Solubility(mg/ml): 7.750000
Solubility(mol/l): 0.036000
Class: Very soluble

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.11
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
82546858

N#Cc1ccccc1NC(=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: 0.79
XLOGP3: -3.09
WLOGP: -1.94

MLOGP:-3.97
Silicos ITLogP: 0.07
Consensus LogP:-1.63

Water solubility
ESOL
LogS: 0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.360000
Class: Highly soluble

Ali
LogS: 1.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
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: -9.92
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
95069121

Cc1ccc(nn1)[S@@](=O)C[C@@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C10H16N3OS
Mol.Weight: 226.32
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 64.20
TPSA: 78.67

Lipophilicity
ILOGP: 1.72
XLOGP3: -0.24
WLOGP: 0.10

MLOGP:-3.25
Silicos ITLogP: 0.96
Consensus LogP:-0.14

Water solubility
ESOL
LogS: -1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.064600
Class: Very soluble

Ali
LogS: -0.95
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.111000
Class: Very soluble

SilicosIT
LogS: -3.40
Solubility(mg/ml): 0.090100
Solubility(mol/l): 0.000398
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.49
37481750

Cc1cnc(s1)NC(=O)[C@H]([NH3+])CC(=O)N
Physiochemical Properties
Formula: C8H13N4O2S
Mol.Weight: 229.28
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 57.88
TPSA: 140.96

Lipophilicity
ILOGP: 0.35
XLOGP3: -1.16
WLOGP: -1.31

MLOGP:-5.15
Silicos ITLogP: 0.45
Consensus LogP:-1.37

Water solubility
ESOL
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.357000
Class: Very soluble

Ali
LogS: -1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.049200
Class: Very soluble

SilicosIT
LogS: -1.37
Solubility(mg/ml): 9.690000
Solubility(mol/l): 0.042300
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.52
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09
37627951

NC(=O)C[C@@H](C(=O)N[C@H]1CCCCNC1=O)[NH3+]
Physiochemical Properties
Formula: C10H19N4O3
Mol.Weight: 243.28
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.70
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 4
MR: 64.86
TPSA: 128.93

Lipophilicity
ILOGP: 0.30
XLOGP3: -2.26
WLOGP: -3.12

MLOGP:-5.47
Silicos ITLogP: -1.04
Consensus LogP:-2.32

Water solubility
ESOL
LogS: 0.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.540000
Class: Highly soluble

Ali
LogS: 0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.220000
Class: Highly soluble

SilicosIT
LogS: -0.95
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.112000
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: -9.39
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: 2.85
42573177

NC(=O)C[C@@H](C(=O)Nc1sc(c(n1)C)C)[NH3+]
Physiochemical Properties
Formula: C9H15N4O2S
Mol.Weight: 243.31
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.44
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 62.85
TPSA: 140.96

Lipophilicity
ILOGP: 0.49
XLOGP3: -0.76
WLOGP: -1.01

MLOGP:-4.84
Silicos ITLogP: 0.93
Consensus LogP:-1.04

Water solubility
ESOL
LogS: -0.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.169000
Class: Very soluble

Ali
LogS: -1.72
Solubility(mg/ml): 4.610000
Solubility(mol/l): 0.018900
Class: Very soluble

SilicosIT
LogS: -1.76
Solubility(mg/ml): 4.230000
Solubility(mol/l): 0.017400
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: 1
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.22
82550618

[O-]C(=O)C[C@@H](C(=O)Nc1ccccc1Cl)[NH3+]
Physiochemical Properties
Formula: C10H11ClN2O3
Mol.Weight: 242.66
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 59.17
TPSA: 96.87

Lipophilicity
ILOGP: 1.22
XLOGP3: -2.38
WLOGP: -1.16

MLOGP:-2.81
Silicos ITLogP: 0.69
Consensus LogP:-0.89

Water solubility
ESOL
LogS: 0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.610000
Class: Highly soluble

Ali
LogS: 0.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.660000
Class: Highly soluble

SilicosIT
LogS: -2.49
Solubility(mg/ml): 0.789000
Solubility(mol/l): 0.003250
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.47
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: 2.19
74460661

[O-]C(=O)C[C@@H](C(=O)c1ccc2c(c1)ncn2C)N
Physiochemical Properties
Formula: C12H12N3O3
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 63.34
TPSA: 101.04

Lipophilicity
ILOGP: 0.86
XLOGP3: -2.53
WLOGP: -0.78

MLOGP:-0.21
Silicos ITLogP: 0.36
Consensus LogP:-0.46

Water solubility
ESOL
LogS: 0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.320000
Class: Highly soluble

Ali
LogS: 0.95
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.960000
Class: Highly soluble

SilicosIT
LogS: -1.90
Solubility(mg/ml): 3.130000
Solubility(mol/l): 0.012700
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.60
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: 2.25
96895648

COc1ccc2c(c1)ccc(n2)[C@@H](C(=O)[O-])C[NH3+]
Physiochemical Properties
Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 66.61
TPSA: 89.89

Lipophilicity
ILOGP: 1.51
XLOGP3: -1.53
WLOGP: -0.68

MLOGP:-3.18
Silicos ITLogP: 1.51
Consensus LogP:-0.48

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

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

SilicosIT
LogS: -3.30
Solubility(mg/ml): 0.123000
Solubility(mol/l): 0.000499
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.89
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: 2.35
57951731

[O-]C(=O)[C@@H]([NH3+])CC(=O)c1cc(C)ccc1C
Physiochemical Properties
Formula: C12H15NO3
Mol.Weight: 221.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 59.98
TPSA: 84.84

Lipophilicity
ILOGP: 1.62
XLOGP3: -1.32
WLOGP: -0.76

MLOGP:-2.64
Silicos ITLogP: 1.79
Consensus LogP:-0.26

Water solubility
ESOL
LogS: -0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.404000
Class: Very soluble

Ali
LogS: 0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.090000
Class: Highly soluble

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.561000
Solubility(mol/l): 0.002540
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.59
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.11
83319616

COc1ccccc1[S@@](=O)C[C@@H]1CCC[NH2+]1
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: 70.13
TPSA: 62.12

Lipophilicity
ILOGP: 2.36
XLOGP3: 1.08
WLOGP: 1.01

MLOGP:-2.37
Silicos ITLogP: 1.55
Consensus LogP:0.73

Water solubility
ESOL
LogS: -2.02
Solubility(mg/ml): 2.270000
Solubility(mol/l): 0.009460
Class: Soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.540000
Solubility(mol/l): 0.010600
Class: Very soluble

SilicosIT
LogS: -3.88
Solubility(mg/ml): 0.031300
Solubility(mol/l): 0.000130
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.54
83380010

[O-]C(=O)C[C@@H](c1nnc(o1)c1cccnc1N)[NH3+]
Physiochemical Properties
Formula: C10H11N5O3
Mol.Weight: 249.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 60.31
TPSA: 145.60

Lipophilicity
ILOGP: 1.16
XLOGP3: -3.86
WLOGP: -2.18

MLOGP:-4.39
Silicos ITLogP: -0.31
Consensus LogP:-1.92

Water solubility
ESOL
LogS: 0.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.220000
Class: Highly soluble

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

SilicosIT
LogS: -2.13
Solubility(mg/ml): 1.860000
Solubility(mol/l): 0.007480
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: -10.56
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.34
37623176

[NH3+][C@@H](C(=O)Nc1cc(C)cc(c1)C)CC(=O)N
Physiochemical Properties
Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 67.17
TPSA: 99.83

Lipophilicity
ILOGP: 1.17
XLOGP3: -0.20
WLOGP: -0.46

MLOGP:-3.20
Silicos ITLogP: 0.80
Consensus LogP:-0.38

Water solubility
ESOL
LogS: -1.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.077600
Class: Very soluble

Ali
LogS: -1.44
Solubility(mg/ml): 8.580000
Solubility(mol/l): 0.036300
Class: Very soluble

SilicosIT
LogS: -2.86
Solubility(mg/ml): 0.323000
Solubility(mol/l): 0.001370
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17
37623117

C[C@H]1[C@H](CCC[C@@H]1C)NC(=O)[C@H]([NH3+])CC(=O)N
Physiochemical Properties
Formula: C12H24N3O2
Mol.Weight: 242.34
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 67.56
TPSA: 99.83

Lipophilicity
ILOGP: 1.69
XLOGP3: 0.20
WLOGP: -0.59

MLOGP:-3.59
Silicos ITLogP: 0.07
Consensus LogP:-0.44

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

Ali
LogS: -1.86
Solubility(mg/ml): 3.380000
Solubility(mol/l): 0.014000
Class: Very soluble

SilicosIT
LogS: -1.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.047600
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: -7.64
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.17
35289157

[NH3+]CCCNC(=O)c1c[nH]c2c(c1=O)cccc2
Physiochemical Properties
Formula: C13H16N3O2
Mol.Weight: 246.29
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 71.14
TPSA: 89.60

Lipophilicity
ILOGP: 1.07
XLOGP3: 1.01
WLOGP: -0.11

MLOGP:-3.66
Silicos ITLogP: 1.98
Consensus LogP:0.06

Water solubility
ESOL
LogS: -2.08
Solubility(mg/ml): 2.030000
Solubility(mol/l): 0.008230
Class: Soluble

Ali
LogS: -2.48
Solubility(mg/ml): 0.814000
Solubility(mol/l): 0.003300
Class: Soluble

SilicosIT
LogS: -4.47
Solubility(mg/ml): 0.008350
Solubility(mol/l): 0.000034
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: -7.09
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91
37481762

[NH3+][C@@H](C(=O)Nc1ccc(cc1)F)CC(=O)N
Physiochemical Properties
Formula: C10H13FN3O2
Mol.Weight: 226.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 57.20
TPSA: 99.83

Lipophilicity
ILOGP: 0.89
XLOGP3: -0.83
WLOGP: -0.52

MLOGP:-3.36
Silicos ITLogP: 0.23
Consensus LogP:-0.72

Water solubility
ESOL
LogS: -0.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.215000
Class: Very soluble

Ali
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.164000
Class: Very soluble

SilicosIT
LogS: -2.37
Solubility(mg/ml): 0.967000
Solubility(mol/l): 0.004280
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.27
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: 2.07
74464512

[O-]C(=O)C[C@@H](C(=O)c1ccc(cc1C)C)N
Physiochemical Properties
Formula: C12H14NO3
Mol.Weight: 220.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 58.72
TPSA: 83.22

Lipophilicity
ILOGP: 1.54
XLOGP3: -1.32
WLOGP: -0.05

MLOGP:1.04
Silicos ITLogP: 1.79
Consensus LogP:0.60

Water solubility
ESOL
LogS: -0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.410000
Class: Very soluble

Ali
LogS: 0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.180000
Class: Highly soluble

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.558000
Solubility(mol/l): 0.002540
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.58
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09
83051228

[O-]C(=O)[C@H](c1cn2c([nH]1)nc(c2C)C)C[NH3+]
Physiochemical Properties
Formula: C10H14N4O2
Mol.Weight: 222.24
Heavy atoms: 16
Aromatic heavy atoms:8
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 57.85
TPSA: 100.86

Lipophilicity
ILOGP: 1.13
XLOGP3: -1.92
WLOGP: -1.65

MLOGP:-3.94
Silicos ITLogP: 0.43
Consensus LogP:-1.19

Water solubility
ESOL
LogS: -0.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.660000
Class: Very soluble

Ali
LogS: 0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.100000
Class: Highly soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.02
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: 2.90
95069056

Cc1ccc(nc1)[S@@](=O)C[C@@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C11H17N2OS
Mol.Weight: 225.33
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.55
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 66.40
TPSA: 65.78

Lipophilicity
ILOGP: 2.35
XLOGP3: 0.73
WLOGP: 0.71

MLOGP:-2.92
Silicos ITLogP: 1.49
Consensus LogP:0.47

Water solubility
ESOL
LogS: -1.79
Solubility(mg/ml): 3.610000
Solubility(mol/l): 0.016000
Class: Very soluble

Ali
LogS: -1.69
Solubility(mg/ml): 4.600000
Solubility(mol/l): 0.020400
Class: Very soluble

SilicosIT
LogS: -3.77
Solubility(mg/ml): 0.038100
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: -7.16
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.30
35764236

O=C(C[C@H](c1ccccc1)[NH3+])Nc1c[nH]nc1
Physiochemical Properties
Formula: C12H15N4O
Mol.Weight: 231.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 66.16
TPSA: 85.42

Lipophilicity
ILOGP: 0.95
XLOGP3: 0.47
WLOGP: 0.21

MLOGP:-3.31
Silicos ITLogP: 1.27
Consensus LogP:-0.08

Water solubility
ESOL
LogS: -1.72
Solubility(mg/ml): 4.420000
Solubility(mol/l): 0.019100
Class: Very soluble

Ali
LogS: -1.83
Solubility(mg/ml): 3.400000
Solubility(mol/l): 0.014700
Class: Very soluble

SilicosIT
LogS: -3.85
Solubility(mg/ml): 0.032400
Solubility(mol/l): 0.000140
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.38
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: 2.20
37623181

Cc1ccc(cc1NC(=O)[C@@H]([NH3+])CC(=O)N)F
Physiochemical Properties
Formula: C11H15FN3O2
Mol.Weight: 240.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 62.17
TPSA: 99.83

Lipophilicity
ILOGP: 1.32
XLOGP3: -0.46
WLOGP: -0.21

MLOGP:-3.08
Silicos ITLogP: 0.74
Consensus LogP:-0.34

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

Ali
LogS: -1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.067600
Class: Very soluble

SilicosIT
LogS: -2.75
Solubility(mg/ml): 0.422000
Solubility(mol/l): 0.001760
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
57951720

[O-]C(=O)[C@H](CC(=O)c1ccc(c(c1)C)C)[NH3+]
Physiochemical Properties
Formula: C12H15NO3
Mol.Weight: 221.25
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 59.98
TPSA: 84.84

Lipophilicity
ILOGP: 1.58
XLOGP3: -1.32
WLOGP: -0.76

MLOGP:-2.64
Silicos ITLogP: 1.79
Consensus LogP:-0.27

Water solubility
ESOL
LogS: -0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.404000
Class: Very soluble

Ali
LogS: 0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.090000
Class: Highly soluble

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.561000
Solubility(mol/l): 0.002540
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.59
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.02
27322206

[NH3+][C@H](C(=O)Nc1ccc(cc1)C#N)CC(=O)[O-]
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: 0.40
XLOGP3: -2.84
WLOGP: -1.94

MLOGP:-3.97
Silicos ITLogP: 0.07
Consensus LogP:-1.66

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: 2.15
74433519

COc1ccc(cc1C)C(=O)[C@H](CC(=O)[O-])N
Physiochemical Properties
Formula: C12H14NO4
Mol.Weight: 236.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 60.25
TPSA: 92.45

Lipophilicity
ILOGP: 1.45
XLOGP3: -1.72
WLOGP: -0.35

MLOGP:0.48
Silicos ITLogP: 1.36
Consensus LogP:0.24

Water solubility
ESOL
LogS: -0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.704000
Class: Very soluble

Ali
LogS: 0.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.960000
Class: Highly soluble

SilicosIT
LogS: -2.34
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004610
Class: 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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09
76137632

[NH3+]C[C@H](C(=O)[O-])Cc1[nH+]cc2n1CCN(C2)C
Physiochemical Properties
Formula: C11H19N4O2
Mol.Weight: 239.29
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 66.84
TPSA: 90.08

Lipophilicity
ILOGP: 1.24
XLOGP3: -3.80
WLOGP: -3.63

MLOGP:-4.42
Silicos ITLogP: -0.34
Consensus LogP:-2.19

Water solubility
ESOL
LogS: 1.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.143000
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: -10.46
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: 3.32
76137548

CCn1cc[nH+]c1C[C@@H](C(=O)[O-])C[NH3+]
Physiochemical Properties
Formula: C9H16N3O2
Mol.Weight: 198.24
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 52.37
TPSA: 86.84

Lipophilicity
ILOGP: 0.67
XLOGP3: -3.08
WLOGP: -2.53

MLOGP:-4.20
Silicos ITLogP: 0.04
Consensus LogP:-1.82

Water solubility
ESOL
LogS: 0.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.650000
Class: Highly soluble

Ali
LogS: 1.82
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.083400
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.70
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
82548337

[NH3+][C@@H](C(=O)Nc1cc(C)cc(c1)C)CC(=O)[O-]
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: 1.52
XLOGP3: -1.83
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.65

Water solubility
ESOL
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.826000
Class: Very soluble

Ali
LogS: 0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.060000
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: -9.04
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
83360634

NC(=O)C[C@@H](c1nnc(o1)c1nccnc1)[NH3+]
Physiochemical Properties
Formula: C9H11N6O2
Mol.Weight: 235.22
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 56.78
TPSA: 135.43

Lipophilicity
ILOGP: 0.39
XLOGP3: -2.92
WLOGP: -1.64

MLOGP:-5.78
Silicos ITLogP: -0.34
Consensus LogP:-2.06

Water solubility
ESOL
LogS: 0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.120000
Class: Highly soluble

Ali
LogS: 0.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.310000
Class: Highly soluble

SilicosIT
LogS: -2.33
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004680
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: -9.81
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.40
31946447

[NH3+]CCNC(=O)c1cn2c(n1)cccc2C
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: 61.93
TPSA: 74.04

Lipophilicity
ILOGP: 2.20
XLOGP3: 0.83
WLOGP: -0.39

MLOGP:-3.69
Silicos ITLogP: 0.40
Consensus LogP:-0.13

Water solubility
ESOL
LogS: -1.87
Solubility(mg/ml): 2.930000
Solubility(mol/l): 0.013300
Class: Very soluble

Ali
LogS: -1.97
Solubility(mg/ml): 2.360000
Solubility(mol/l): 0.010800
Class: Very soluble

SilicosIT
LogS: -2.93
Solubility(mg/ml): 0.257000
Solubility(mol/l): 0.001170
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 2.13
83377088

COC[C@@H](c1nnc(o1)c1c(C)cccc1C)[NH3+]
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 69.30
TPSA: 75.79

Lipophilicity
ILOGP: 2.53
XLOGP3: 0.92
WLOGP: 0.96

MLOGP:-2.55
Silicos ITLogP: 2.50
Consensus LogP:0.87

Water solubility
ESOL
LogS: -2.15
Solubility(mg/ml): 1.770000
Solubility(mol/l): 0.007120
Class: Soluble

Ali
LogS: -2.10
Solubility(mg/ml): 1.980000
Solubility(mol/l): 0.007990
Class: Soluble

SilicosIT
LogS: -4.39
Solubility(mg/ml): 0.010200
Solubility(mol/l): 0.000041
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: -7.16
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.61
5686493

CCOc1ccc(cc1)NC(=O)c1n[nH]cn1
Physiochemical Properties
Formula: C11H12N4O2
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 61.90
TPSA: 79.90

Lipophilicity
ILOGP: 1.31
XLOGP3: 1.49
WLOGP: 1.26

MLOGP:0.22
Silicos ITLogP: 1.43
Consensus LogP:1.14

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 0.997000
Solubility(mol/l): 0.004290
Class: Soluble

Ali
LogS: -2.78
Solubility(mg/ml): 0.390000
Solubility(mol/l): 0.001680
Class: Soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.027900
Solubility(mol/l): 0.000120
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.66
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.92
71726923

CN[C@H](C(=O)c1ccc2c(c1)CCC2)CC(=O)[O-]
Physiochemical Properties
Formula: C14H16NO3
Mol.Weight: 246.28
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 66.31
TPSA: 69.23

Lipophilicity
ILOGP: 1.62
XLOGP3: -0.70
WLOGP: 0.09

MLOGP:1.18
Silicos ITLogP: 2.46
Consensus LogP:0.93

Water solubility
ESOL
LogS: -0.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.144000
Class: Very soluble

Ali
LogS: -0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.526000
Class: Very soluble

SilicosIT
LogS: -3.45
Solubility(mg/ml): 0.087800
Solubility(mol/l): 0.000356
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.30
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
83103554

[O-]C(=O)[C@@H]1CC[NH2+][C@@H]1c1[nH]c2n(c1C)ccn2
Physiochemical Properties
Formula: C11H14N4O2
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:8
Fraction Csp3: 0.45
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 64.10
TPSA: 89.83

Lipophilicity
ILOGP: 1.35
XLOGP3: -1.81
WLOGP: -2.36

MLOGP:-3.65
Silicos ITLogP: 0.39
Consensus LogP:-1.21

Water solubility
ESOL
LogS: -0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.428000
Class: Very soluble

Ali
LogS: 0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.760000
Class: Highly soluble

SilicosIT
LogS: -1.76
Solubility(mg/ml): 4.030000
Solubility(mol/l): 0.017200
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: -9.01
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: 3.20
37481836

Cc1csc(n1)NC(=O)[C@H]([NH3+])CC(=O)N
Physiochemical Properties
Formula: C8H13N4O2S
Mol.Weight: 229.28
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 57.88
TPSA: 140.96

Lipophilicity
ILOGP: 0.47
XLOGP3: -1.16
WLOGP: -1.31

MLOGP:-5.15
Silicos ITLogP: 0.45
Consensus LogP:-1.34

Water solubility
ESOL
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.357000
Class: Very soluble

Ali
LogS: -1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.049200
Class: Very soluble

SilicosIT
LogS: -1.37
Solubility(mg/ml): 9.690000
Solubility(mol/l): 0.042300
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.52
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.01
74465146

COc1ccc(c(c1)C)C(=O)[C@H](CC(=O)[O-])N
Physiochemical Properties
Formula: C12H14NO4
Mol.Weight: 236.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 60.25
TPSA: 92.45

Lipophilicity
ILOGP: 1.36
XLOGP3: -1.72
WLOGP: -0.35

MLOGP:0.48
Silicos ITLogP: 1.36
Consensus LogP:0.23

Water solubility
ESOL
LogS: -0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.704000
Class: Very soluble

Ali
LogS: 0.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.960000
Class: Highly soluble

SilicosIT
LogS: -2.34
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004610
Class: 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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
37769607

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
37623219

[NH3+][C@H](C(=O)Nc1cc(F)cc(c1)F)CC(=O)N
Physiochemical Properties
Formula: C10H12F2N3O2
Mol.Weight: 244.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 57.16
TPSA: 99.83

Lipophilicity
ILOGP: 0.87
XLOGP3: -0.73
WLOGP: 0.04

MLOGP:-2.95
Silicos ITLogP: 0.69
Consensus LogP:-0.42

Water solubility
ESOL
LogS: -0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.149000
Class: Very soluble

Ali
LogS: -0.89
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.129000
Class: Very soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.551000
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: -8.31
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: 2.23
37481915

[NH3+][C@@H](C(=O)NC1CCCCCC1)CC(=O)N
Physiochemical Properties
Formula: C11H22N3O2
Mol.Weight: 228.31
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.82
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 62.75
TPSA: 99.83

Lipophilicity
ILOGP: 0.97
XLOGP3: -0.14
WLOGP: -0.69

MLOGP:-3.87
Silicos ITLogP: 0.15
Consensus LogP:-0.72

Water solubility
ESOL
LogS: -0.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.145000
Class: Very soluble

Ali
LogS: -1.50
Solubility(mg/ml): 7.180000
Solubility(mol/l): 0.031500
Class: Very soluble

SilicosIT
LogS: -1.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.051500
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.45
95069956

Clc1ccc(nn1)[S@@](=O)C[C@@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C9H13ClN3OS
Mol.Weight: 246.74
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.56
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 64.24
TPSA: 78.67

Lipophilicity
ILOGP: 1.90
XLOGP3: 0.32
WLOGP: 0.45

MLOGP:-2.99
Silicos ITLogP: 1.14
Consensus LogP:0.16

Water solubility
ESOL
LogS: -1.67
Solubility(mg/ml): 5.280000
Solubility(mol/l): 0.021400
Class: Very soluble

Ali
LogS: -1.54
Solubility(mg/ml): 7.190000
Solubility(mol/l): 0.029200
Class: Very soluble

SilicosIT
LogS: -3.63
Solubility(mg/ml): 0.058200
Solubility(mol/l): 0.000236
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.58
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.53
83376575

NC(=O)C[C@@H](c1nnc(o1)c1cccc(n1)C)[NH3+]
Physiochemical Properties
Formula: C11H14N5O2
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 63.95
TPSA: 122.54

Lipophilicity
ILOGP: 1.08
XLOGP3: -1.45
WLOGP: -0.73

MLOGP:-4.39
Silicos ITLogP: 0.63
Consensus LogP:-0.97

Water solubility
ESOL
LogS: -0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.222000
Class: Very soluble

Ali
LogS: -0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.240000
Class: Very soluble

SilicosIT
LogS: -3.09
Solubility(mg/ml): 0.203000
Solubility(mol/l): 0.000817
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.84
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: 3.37
82980159

[NH3+]C[C@@H](c1cc2c([nH]1)cc(cc2)C)C(=O)[O-]
Physiochemical Properties
Formula: C12H14N2O2
Mol.Weight: 218.25
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 61.64
TPSA: 83.56

Lipophilicity
ILOGP: 1.26
XLOGP3: -1.27
WLOGP: -0.45

MLOGP:-2.85
Silicos ITLogP: 2.02
Consensus LogP:-0.26

Water solubility
ESOL
LogS: -0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.245000
Class: Very soluble

Ali
LogS: 0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.030000
Class: Highly soluble

SilicosIT
LogS: -3.15
Solubility(mg/ml): 0.156000
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: -8.53
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
83314073

Fc1ccc(c(c1)F)[S@@](=O)C[C@@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C11H14F2NOS
Mol.Weight: 246.30
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 63.56
TPSA: 52.89

Lipophilicity
ILOGP: 2.36
XLOGP3: 1.30
WLOGP: 2.12

MLOGP:-1.23
Silicos ITLogP: 2.36
Consensus LogP:1.38

Water solubility
ESOL
LogS: -2.27
Solubility(mg/ml): 1.340000
Solubility(mol/l): 0.005430
Class: Soluble

Ali
LogS: -2.01
Solubility(mg/ml): 2.400000
Solubility(mol/l): 0.009750
Class: Soluble

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.011900
Solubility(mol/l): 0.000048
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 3.45
35488314

C[NH2+][C@@H](c1cccs1)Cc1ccc(cc1)OC
Physiochemical Properties
Formula: C14H18NOS
Mol.Weight: 248.36
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 73.94
TPSA: 54.08

Lipophilicity
ILOGP: 3.05
XLOGP3: 2.97
WLOGP: 1.91

MLOGP:-1.35
Silicos ITLogP: 4.27
Consensus LogP:2.17

Water solubility
ESOL
LogS: -3.40
Solubility(mg/ml): 0.098900
Solubility(mol/l): 0.000398
Class: Soluble

Ali
LogS: -3.77
Solubility(mg/ml): 0.042300
Solubility(mol/l): 0.000170
Class: Soluble

SilicosIT
LogS: -5.21
Solubility(mg/ml): 0.001530
Solubility(mol/l): 0.000006
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -5.71
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.62
74459741

[O-]C(=O)C[C@@H](C(=O)c1cccs1)N
Physiochemical Properties
Formula: C8H8NO3S
Mol.Weight: 198.22
Heavy atoms: 13
Aromatic heavy atoms:5
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 46.66
TPSA: 111.46

Lipophilicity
ILOGP: 0.99
XLOGP3: -2.04
WLOGP: -0.60

MLOGP:-0.50
Silicos ITLogP: 1.42
Consensus LogP:-0.15

Water solubility
ESOL
LogS: 0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.570000
Class: Highly soluble

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

SilicosIT
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.081700
Class: 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: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
82538908

[O-]C(=O)C[C@@H](C(=O)Nc1cccc(c1)C)[NH3+]
Physiochemical Properties
Formula: C11H14N2O3
Mol.Weight: 222.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 59.13
TPSA: 96.87

Lipophilicity
ILOGP: 1.19
XLOGP3: -1.98
WLOGP: -1.51

MLOGP:-3.08
Silicos ITLogP: 0.52
Consensus LogP:-0.97

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

Ali
LogS: 0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.950000
Class: Highly soluble

SilicosIT
LogS: -2.26
Solubility(mg/ml): 1.220000
Solubility(mol/l): 0.005480
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.06
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03
83330482

[O-]C(=O)[C@@H](Cc1ccc2c(n1)cc(cc2)O)[NH3+]
Physiochemical Properties
Formula: C12H12N2O3
Mol.Weight: 232.24
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 62.14
TPSA: 100.89

Lipophilicity
ILOGP: 0.80
XLOGP3: -1.46
WLOGP: -1.16

MLOGP:-3.45
Silicos ITLogP: 0.99
Consensus LogP:-0.85

Water solubility
ESOL
LogS: -0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.253000
Class: Very soluble

Ali
LogS: -0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.700000
Class: Very soluble

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.582000
Solubility(mol/l): 0.002510
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.75
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.23
82540401

[NH3+][C@H](C(=O)Nc1ccc(cc1)F)CC(=O)[O-]
Physiochemical Properties
Formula: C10H11FN2O3
Mol.Weight: 226.20
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 54.12
TPSA: 96.87

Lipophilicity
ILOGP: 1.31
XLOGP3: -2.46
WLOGP: -1.26

MLOGP:-2.96
Silicos ITLogP: 0.47
Consensus LogP:-0.98

Water solubility
ESOL
LogS: 0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.290000
Class: Highly soluble

Ali
LogS: 0.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.270000
Class: Highly soluble

SilicosIT
LogS: -2.15
Solubility(mg/ml): 1.590000
Solubility(mol/l): 0.007030
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.43
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03
83009700

[NH3+]C[C@@H](c1cn2c([nH+]1)cc(cc2)C)C(=O)[O-]
Physiochemical Properties
Formula: C11H14N3O2
Mol.Weight: 220.25
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 59.43
TPSA: 86.32

Lipophilicity
ILOGP: 1.32
XLOGP3: -1.56
WLOGP: -1.86

MLOGP:-3.55
Silicos ITLogP: 0.40
Consensus LogP:-1.05

Water solubility
ESOL
LogS: -0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.362000
Class: Very soluble

Ali
LogS: 0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.800000
Class: Highly soluble

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.480000
Solubility(mol/l): 0.011300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.75
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: 2.70
83366822

NC(=O)C[C@H]([NH3+])c1nnc(o1)c1cncs1
Physiochemical Properties
Formula: C8H10N5O2S
Mol.Weight: 240.26
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 56.86
TPSA: 150.78

Lipophilicity
ILOGP: 1.16
XLOGP3: -1.75
WLOGP: -0.97

MLOGP:-5.27
Silicos ITLogP: 0.88
Consensus LogP:-1.19

Water solubility
ESOL
LogS: -0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.375000
Class: Very soluble

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

SilicosIT
LogS: -1.97
Solubility(mg/ml): 2.570000
Solubility(mol/l): 0.010700
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: -9.01
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.49
83349320

C#CC[C@@H](C(=O)NCc1ccccc1O)[NH3+]
Physiochemical Properties
Formula: C12H15N2O2
Mol.Weight: 219.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 62.59
TPSA: 76.97

Lipophilicity
ILOGP: 1.96
XLOGP3: 0.93
WLOGP: -0.43

MLOGP:-2.78
Silicos ITLogP: 1.17
Consensus LogP:0.17

Water solubility
ESOL
LogS: -1.73
Solubility(mg/ml): 4.060000
Solubility(mol/l): 0.018500
Class: Very soluble

Ali
LogS: -2.13
Solubility(mg/ml): 1.620000
Solubility(mol/l): 0.007370
Class: Soluble

SilicosIT
LogS: -2.41
Solubility(mg/ml): 0.849000
Solubility(mol/l): 0.003870
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.98
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.15
96964760

NC(=O)N(c1ccc2c(c1)cc([nH]2)C)C[C@@H]([NH3+])C
Physiochemical Properties
Formula: C13H19N4O
Mol.Weight: 247.32
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 74.35
TPSA: 89.76

Lipophilicity
ILOGP: 1.76
XLOGP3: 0.73
WLOGP: 0.99

MLOGP:-2.73
Silicos ITLogP: 0.94
Consensus LogP:0.34

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42
82548338

[NH3+][C@H](C(=O)Nc1cc(C)cc(c1)C)CC(=O)[O-]
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: 1.02
XLOGP3: -1.83
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.75

Water solubility
ESOL
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.826000
Class: Very soluble

Ali
LogS: 0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.060000
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: -9.04
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
71726924

CN[C@@H](C(=O)c1ccc2c(c1)CCC2)CC(=O)[O-]
Physiochemical Properties
Formula: C14H16NO3
Mol.Weight: 246.28
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 66.31
TPSA: 69.23

Lipophilicity
ILOGP: 1.98
XLOGP3: -0.70
WLOGP: 0.09

MLOGP:1.18
Silicos ITLogP: 2.46
Consensus LogP:1.00

Water solubility
ESOL
LogS: -0.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.144000
Class: Very soluble

Ali
LogS: -0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.526000
Class: Very soluble

SilicosIT
LogS: -3.45
Solubility(mg/ml): 0.087800
Solubility(mol/l): 0.000356
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.30
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
82548335

[O-]C(=O)C[C@H](C(=O)Nc1ccc(c(c1)C)C)[NH3+]
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: 0.93
XLOGP3: -1.56
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.72

Water solubility
ESOL
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.558000
Class: Very soluble

Ali
LogS: 0.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.080000
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: -8.85
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: 2.15
83376573

NC(=O)C[C@@H](c1nnc(o1)c1cccnc1C)[NH3+]
Physiochemical Properties
Formula: C11H14N5O2
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 63.95
TPSA: 122.54

Lipophilicity
ILOGP: 1.46
XLOGP3: -1.48
WLOGP: -0.73

MLOGP:-4.39
Silicos ITLogP: 0.63
Consensus LogP:-0.90

Water solubility
ESOL
LogS: -0.64
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.232000
Class: Very soluble

Ali
LogS: -0.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.258000
Class: Very soluble

SilicosIT
LogS: -3.09
Solubility(mg/ml): 0.203000
Solubility(mol/l): 0.000817
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.87
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: 3.37
82548334

[O-]C(=O)C[C@H]([NH3+])C(=O)Nc1cc(C)ccc1C
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: 1.30
XLOGP3: -2.19
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.77

Water solubility
ESOL
LogS: 0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.390000
Class: Highly soluble

Ali
LogS: 0.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.870000
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: -9.30
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24
83378193

NC(=O)C[C@@H](c1nnc(o1)c1cnc(cn1)C)[NH3+]
Physiochemical Properties
Formula: C10H13N6O2
Mol.Weight: 249.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 61.74
TPSA: 135.43

Lipophilicity
ILOGP: 0.74
XLOGP3: -2.52
WLOGP: -1.33

MLOGP:-5.47
Silicos ITLogP: 0.12
Consensus LogP:-1.69

Water solubility
ESOL
LogS: 0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.030000
Class: Highly soluble

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

SilicosIT
LogS: -2.72
Solubility(mg/ml): 0.479000
Solubility(mol/l): 0.001920
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: -9.61
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.51
82549116

COc1cccc(c1)NC(=O)[C@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C11H14N2O4
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 60.66
TPSA: 106.10

Lipophilicity
ILOGP: 1.31
XLOGP3: -2.59
WLOGP: -1.81

MLOGP:-3.62
Silicos ITLogP: 0.09
Consensus LogP:-1.32

Water solubility
ESOL
LogS: 0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.810000
Class: Highly soluble

Ali
LogS: 0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.100000
Class: Highly soluble

SilicosIT
LogS: -2.00
Solubility(mg/ml): 2.380000
Solubility(mol/l): 0.009980
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.59
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: 2.27
38761467

[NH3+]CC(=O)N=c1[nH]c2c([nH]1)cccc2
Physiochemical Properties
Formula: C9H11N4O
Mol.Weight: 191.21
Heavy atoms: 14
Aromatic heavy atoms:9
Fraction Csp3: 0.11
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 53.05
TPSA: 88.65

Lipophilicity
ILOGP: 1.61
XLOGP3: 0.21
WLOGP: -0.83

MLOGP:-3.96
Silicos ITLogP: 1.77
Consensus LogP:-0.24

Water solubility
ESOL
LogS: -1.50
Solubility(mg/ml): 6.030000
Solubility(mol/l): 0.031500
Class: Very soluble

Ali
LogS: -1.63
Solubility(mg/ml): 4.470000
Solubility(mol/l): 0.023400
Class: Very soluble

SilicosIT
LogS: -2.96
Solubility(mg/ml): 0.210000
Solubility(mol/l): 0.001100
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.32
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17
82538911

[NH3+][C@H](C(=O)Nc1ccc(cc1)C)CC(=O)[O-]
Physiochemical Properties
Formula: C11H14N2O3
Mol.Weight: 222.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 59.13
TPSA: 96.87

Lipophilicity
ILOGP: 1.18
XLOGP3: -2.19
WLOGP: -1.51

MLOGP:-3.08
Silicos ITLogP: 0.52
Consensus LogP:-1.02

Water solubility
ESOL
LogS: 0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.640000
Class: Highly soluble

Ali
LogS: 0.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.870000
Class: Highly soluble

SilicosIT
LogS: -2.26
Solubility(mg/ml): 1.220000
Solubility(mol/l): 0.005480
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.21
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
37623242

NC(=O)C[C@@H](C(=O)N1CCCc2c1cccc2)[NH3+]
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 72.74
TPSA: 91.04

Lipophilicity
ILOGP: 1.00
XLOGP3: -0.36
WLOGP: -0.93

MLOGP:-3.32
Silicos ITLogP: 0.52
Consensus LogP:-0.62

Water solubility
ESOL
LogS: -1.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.073200
Class: Very soluble

Ali
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.081400
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
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: 2.56
82309517

[O-]C(=O)[C@@H]([C@@H](Cc1cccc2c1cccc2)[NH3+])O
Physiochemical Properties
Formula: C14H15NO3
Mol.Weight: 245.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 68.29
TPSA: 88.00

Lipophilicity
ILOGP: 1.42
XLOGP3: -0.78
WLOGP: -0.90

MLOGP:-2.23
Silicos ITLogP: 1.60
Consensus LogP:-0.18

Water solubility
ESOL
LogS: -1.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.096300
Class: Very soluble

Ali
LogS: -0.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.257000
Class: Very soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.234000
Solubility(mol/l): 0.000953
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.35
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: 2.28
83351703

NC(=O)C[C@H]([NH3+])c1nnc(o1)c1c[nH]cn1
Physiochemical Properties
Formula: C8H11N6O2
Mol.Weight: 223.21
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 3
MR: 53.33
TPSA: 138.33

Lipophilicity
ILOGP: 0.04
XLOGP3: -2.64
WLOGP: -1.71

MLOGP:-5.65
Silicos ITLogP: -0.23
Consensus LogP:-2.04

Water solubility
ESOL
LogS: 0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.740000
Class: Highly soluble

Ali
LogS: 0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.920000
Class: Highly soluble

SilicosIT
LogS: -1.91
Solubility(mg/ml): 2.730000
Solubility(mol/l): 0.012200
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.54
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.38
19411863

O=C([C@H]1CCCC[NH2+]1)Nc1ccccc1C(=O)N
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 73.64
TPSA: 88.80

Lipophilicity
ILOGP: 1.61
XLOGP3: 0.80
WLOGP: -0.73

MLOGP:-3.06
Silicos ITLogP: 0.93
Consensus LogP:-0.09

Water solubility
ESOL
LogS: -1.87
Solubility(mg/ml): 3.380000
Solubility(mol/l): 0.013600
Class: Very soluble

Ali
LogS: -2.25
Solubility(mg/ml): 1.410000
Solubility(mol/l): 0.005670
Class: Soluble

SilicosIT
LogS: -3.20
Solubility(mg/ml): 0.156000
Solubility(mol/l): 0.000627
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: -7.25
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
64029041

O=C(c1cn2c(n1)C=CC[C@H]2C)Nc1[n-]ncn1
Physiochemical Properties
Formula: C11H11N6O
Mol.Weight: 243.24
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 64.20
TPSA: 85.59

Lipophilicity
ILOGP: 0.38
XLOGP3: 0.77
WLOGP: 0.56

MLOGP:0.33
Silicos ITLogP: 0.06
Consensus LogP:0.42

Water solubility
ESOL
LogS: -2.05
Solubility(mg/ml): 2.190000
Solubility(mol/l): 0.008990
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.730000
Solubility(mol/l): 0.007120
Class: Soluble

SilicosIT
LogS: -2.20
Solubility(mg/ml): 1.550000
Solubility(mol/l): 0.006350
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.52
37623116

C[C@H]1[C@H](CCC[C@H]1C)NC(=O)[C@H]([NH3+])CC(=O)N
Physiochemical Properties
Formula: C12H24N3O2
Mol.Weight: 242.34
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 67.56
TPSA: 99.83

Lipophilicity
ILOGP: 1.63
XLOGP3: 0.20
WLOGP: -0.59

MLOGP:-3.59
Silicos ITLogP: 0.07
Consensus LogP:-0.46

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

Ali
LogS: -1.86
Solubility(mg/ml): 3.380000
Solubility(mol/l): 0.014000
Class: Very soluble

SilicosIT
LogS: -1.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.047600
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: -7.64
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.17
64029043

O=C(c1cn2c(n1)C=CC[C@@H]2C)Nc1[n-]ncn1
Physiochemical Properties
Formula: C11H11N6O
Mol.Weight: 243.24
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 64.20
TPSA: 85.59

Lipophilicity
ILOGP: 0.32
XLOGP3: 0.77
WLOGP: 0.56

MLOGP:0.33
Silicos ITLogP: 0.06
Consensus LogP:0.41

Water solubility
ESOL
LogS: -2.05
Solubility(mg/ml): 2.190000
Solubility(mol/l): 0.008990
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.730000
Solubility(mol/l): 0.007120
Class: Soluble

SilicosIT
LogS: -2.20
Solubility(mg/ml): 1.550000
Solubility(mol/l): 0.006350
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.52
96231931

O=C(c1n[nH]c2c1CCCCC2)Nc1nc[nH]n1
Physiochemical Properties
Formula: C11H14N6O
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 64.98
TPSA: 99.35

Lipophilicity
ILOGP: 0.18
XLOGP3: 1.55
WLOGP: 0.86

MLOGP:0.82
Silicos ITLogP: 1.68
Consensus LogP:1.02

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

Ali
LogS: -3.25
Solubility(mg/ml): 0.140000
Solubility(mol/l): 0.000568
Class: Soluble

SilicosIT
LogS: -3.61
Solubility(mg/ml): 0.060200
Solubility(mol/l): 0.000244
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: -6.70
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: 2.71
4760502

[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: 0.11
XLOGP3: -2.68
WLOGP: -3.67

MLOGP:-6.03
Silicos ITLogP: -1.91
Consensus LogP:-2.83

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
74431394

[O-]C(=O)C[C@H](C(=O)c1ccc2c(c1)cccc2)N
Physiochemical Properties
Formula: C14H12NO3
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 66.29
TPSA: 83.22

Lipophilicity
ILOGP: 1.39
XLOGP3: -0.80
WLOGP: 0.49

MLOGP:1.38
Silicos ITLogP: 1.93
Consensus LogP:0.88

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

Ali
LogS: -0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.340000
Class: Very soluble

SilicosIT
LogS: -3.50
Solubility(mg/ml): 0.077300
Solubility(mol/l): 0.000319
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.94
55144889

O=[S@](c1ccccc1C)C1CCC(CC1)[NH3+]
Physiochemical Properties
Formula: C13H20NOS
Mol.Weight: 238.37
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 1
MR: 69.70
TPSA: 63.92

Lipophilicity
ILOGP: 2.32
XLOGP3: 1.71
WLOGP: 2.52

MLOGP:-1.49
Silicos ITLogP: 1.71
Consensus LogP:1.35

Water solubility
ESOL
LogS: -2.54
Solubility(mg/ml): 0.686000
Solubility(mol/l): 0.002880
Class: Soluble

Ali
LogS: -2.67
Solubility(mg/ml): 0.512000
Solubility(mol/l): 0.002150
Class: Soluble

SilicosIT
LogS: -3.66
Solubility(mg/ml): 0.052600
Solubility(mol/l): 0.000221
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: -6.54
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.70
83327132

[NH3+]C[C@@H](c1ccc2c(n1)cc(cc2)C)C(=O)[O-]
Physiochemical Properties
Formula: C13H14N2O2
Mol.Weight: 230.26
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.23
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 65.08
TPSA: 80.66

Lipophilicity
ILOGP: 1.38
XLOGP3: -1.13
WLOGP: -0.38

MLOGP:-2.62
Silicos ITLogP: 1.97
Consensus LogP:-0.16

Water solubility
ESOL
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.161000
Class: Very soluble

Ali
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.846000
Class: Very soluble

SilicosIT
LogS: -3.56
Solubility(mg/ml): 0.063000
Solubility(mol/l): 0.000274
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.51
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.36
82548342

CCc1ccccc1NC(=O)[C@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 63.94
TPSA: 96.87

Lipophilicity
ILOGP: 1.65
XLOGP3: -2.34
WLOGP: -1.25

MLOGP:-2.80
Silicos ITLogP: 0.91
Consensus LogP:-0.77

Water solubility
ESOL
LogS: 0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.010000
Class: Highly soluble

Ali
LogS: 0.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.960000
Class: Highly soluble

SilicosIT
LogS: -2.67
Solubility(mg/ml): 0.511000
Solubility(mol/l): 0.002160
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.40
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: 2.25
3881019

[NH3+][C@H](C(=O)Nc1ccc(cc1)Cl)CC(=O)[O-]
Physiochemical Properties
Formula: C10H11ClN2O3
Mol.Weight: 242.66
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 59.17
TPSA: 96.87

Lipophilicity
ILOGP: 0.95
XLOGP3: -1.93
WLOGP: -1.16

MLOGP:-2.81
Silicos ITLogP: 0.69
Consensus LogP:-0.85

Water solubility
ESOL
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.839000
Class: Very soluble

Ali
LogS: 0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.610000
Class: Highly soluble

SilicosIT
LogS: -2.49
Solubility(mg/ml): 0.789000
Solubility(mol/l): 0.003250
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.15
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: 2.05
195752

O=C(C[C@H]1[NH2+]CCNC1=O)Nc1cccc(c1)C
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 77.43
TPSA: 74.81

Lipophilicity
ILOGP: 1.93
XLOGP3: 0.12
WLOGP: -1.57

MLOGP:-3.32
Silicos ITLogP: 1.36
Consensus LogP:-0.30

Water solubility
ESOL
LogS: -1.44
Solubility(mg/ml): 9.060000
Solubility(mol/l): 0.036500
Class: Very soluble

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

SilicosIT
LogS: -4.07
Solubility(mg/ml): 0.021300
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: -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: 2.38
37481747

[NH3+][C@@H](C(=O)Nc1ccc(cc1)Cl)CC(=O)N
Physiochemical Properties
Formula: C10H13ClN3O2
Mol.Weight: 242.68
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 62.25
TPSA: 99.83

Lipophilicity
ILOGP: 0.97
XLOGP3: -0.30
WLOGP: -0.43

MLOGP:-3.22
Silicos ITLogP: 0.45
Consensus LogP:-0.50

Water solubility
ESOL
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.078900
Class: Very soluble

Ali
LogS: -1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.046100
Class: Very soluble

SilicosIT
LogS: -2.71
Solubility(mg/ml): 0.479000
Solubility(mol/l): 0.001970
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09
82549118

COc1ccc(cc1)NC(=O)[C@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C11H14N2O4
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 60.66
TPSA: 106.10

Lipophilicity
ILOGP: 1.06
XLOGP3: -2.59
WLOGP: -1.81

MLOGP:-3.62
Silicos ITLogP: 0.09
Consensus LogP:-1.37

Water solubility
ESOL
LogS: 0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.810000
Class: Highly soluble

Ali
LogS: 0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.100000
Class: Highly soluble

SilicosIT
LogS: -2.00
Solubility(mg/ml): 2.380000
Solubility(mol/l): 0.009980
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.59
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: 2.09
82540404

[O-]C(=O)C[C@@H](C(=O)Nc1cccc(c1)F)[NH3+]
Physiochemical Properties
Formula: C10H11FN2O3
Mol.Weight: 226.20
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 54.12
TPSA: 96.87

Lipophilicity
ILOGP: 0.82
XLOGP3: -2.46
WLOGP: -1.26

MLOGP:-2.96
Silicos ITLogP: 0.47
Consensus LogP:-1.08

Water solubility
ESOL
LogS: 0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.290000
Class: Highly soluble

Ali
LogS: 0.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.270000
Class: Highly soluble

SilicosIT
LogS: -2.15
Solubility(mg/ml): 1.590000
Solubility(mol/l): 0.007030
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.43
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13
37481801

[NH3+][C@@H](C(=O)Nc1ccc(cc1)C)CC(=O)N
Physiochemical Properties
Formula: C11H16N3O2
Mol.Weight: 222.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 62.21
TPSA: 99.83

Lipophilicity
ILOGP: 0.68
XLOGP3: -0.56
WLOGP: -0.77

MLOGP:-3.49
Silicos ITLogP: 0.29
Consensus LogP:-0.77

Water solubility
ESOL
LogS: -0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.154000
Class: Very soluble

Ali
LogS: -1.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.085800
Class: Very soluble

SilicosIT
LogS: -2.48
Solubility(mg/ml): 0.741000
Solubility(mol/l): 0.003330
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.05
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99
82538910

[NH3+][C@@H](C(=O)Nc1ccc(cc1)C)CC(=O)[O-]
Physiochemical Properties
Formula: C11H14N2O3
Mol.Weight: 222.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 59.13
TPSA: 96.87

Lipophilicity
ILOGP: 0.98
XLOGP3: -2.19
WLOGP: -1.51

MLOGP:-3.08
Silicos ITLogP: 0.52
Consensus LogP:-1.05

Water solubility
ESOL
LogS: 0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.640000
Class: Highly soluble

Ali
LogS: 0.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.870000
Class: Highly soluble

SilicosIT
LogS: -2.26
Solubility(mg/ml): 1.220000
Solubility(mol/l): 0.005480
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.21
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
83069031

CSc1nc(cc(n1)C)C[C@H](C(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C9H13N3O2S
Mol.Weight: 227.28
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.44
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 57.09
TPSA: 118.85

Lipophilicity
ILOGP: 1.46
XLOGP3: -1.85
WLOGP: -1.59

MLOGP:-3.98
Silicos ITLogP: 0.93
Consensus LogP:-1.01

Water solubility
ESOL
LogS: -0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.766000
Class: Very soluble

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

SilicosIT
LogS: -2.01
Solubility(mg/ml): 2.210000
Solubility(mol/l): 0.009710
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.00
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: 2.53
83376560

NC(=O)C[C@H](c1nnc(o1)Cc1cccnc1)[NH3+]
Physiochemical Properties
Formula: C11H14N5O2
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 63.00
TPSA: 122.54

Lipophilicity
ILOGP: 1.03
XLOGP3: -1.59
WLOGP: -1.11

MLOGP:-4.66
Silicos ITLogP: 0.50
Consensus LogP:-1.17

Water solubility
ESOL
LogS: -0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.316000
Class: Very soluble

Ali
LogS: -0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.335000
Class: Very soluble

SilicosIT
LogS: -3.11
Solubility(mg/ml): 0.194000
Solubility(mol/l): 0.000783
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.94
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.13
57956198

[O-]C(=O)[C@H](CC(=O)c1ccc2c(c1)CCCC2)[NH3+]
Physiochemical Properties
Formula: C14H17NO3
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.48
TPSA: 84.84

Lipophilicity
ILOGP: 1.77
XLOGP3: -0.67
WLOGP: -0.50

MLOGP:-2.50
Silicos ITLogP: 2.27
Consensus LogP:0.07

Water solubility
ESOL
LogS: -0.93
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.116000
Class: Very soluble

Ali
LogS: -0.64
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.230000
Class: Very soluble

SilicosIT
LogS: -2.93
Solubility(mg/ml): 0.291000
Solubility(mol/l): 0.001180
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.28
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
57953793

[O-]C(=O)[C@H](CC(=O)c1ccc2c(c1)CCC2)[NH3+]
Physiochemical Properties
Formula: C13H15NO3
Mol.Weight: 233.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 62.67
TPSA: 84.84

Lipophilicity
ILOGP: 1.64
XLOGP3: -1.22
WLOGP: -0.89

MLOGP:-2.76
Silicos ITLogP: 2.01
Consensus LogP:-0.24

Water solubility
ESOL
LogS: -0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.306000
Class: Very soluble

Ali
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.857000
Class: Very soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.521000
Solubility(mol/l): 0.002230
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.59
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.29
82546860

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: 0.82
XLOGP3: -2.84
WLOGP: -1.94

MLOGP:-3.97
Silicos ITLogP: 0.07
Consensus LogP:-1.57

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
49835280

O=C([C@@H]([NH+]1CCCC1)CC(=O)[O-])c1ccccc1
Physiochemical Properties
Formula: C14H17NO3
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 70.97
TPSA: 61.64

Lipophilicity
ILOGP: 2.15
XLOGP3: -0.59
WLOGP: -1.32

MLOGP:-2.50
Silicos ITLogP: 1.98
Consensus LogP:-0.06

Water solubility
ESOL
LogS: -0.92
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.121000
Class: Very soluble

Ali
LogS: -0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.584000
Class: Very soluble

SilicosIT
LogS: -2.62
Solubility(mg/ml): 0.588000
Solubility(mol/l): 0.002380
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.23
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.23
37481746

[NH3+]CC(=O)NCC(=O)Nc1ccc(cc1)Cl
Physiochemical Properties
Formula: C10H13ClN3O2
Mol.Weight: 242.68
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 62.35
TPSA: 85.84

Lipophilicity
ILOGP: 1.15
XLOGP3: -0.31
WLOGP: -0.55

MLOGP:-3.22
Silicos ITLogP: 0.69
Consensus LogP:-0.45

Water solubility
ESOL
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.093100
Class: Very soluble

Ali
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.092900
Class: Very soluble

SilicosIT
LogS: -3.47
Solubility(mg/ml): 0.081900
Solubility(mol/l): 0.000337
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.00
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.65
37481748

[NH3+][C@H](C(=O)Nc1ccc(cc1)Cl)CC(=O)N
Physiochemical Properties
Formula: C10H13ClN3O2
Mol.Weight: 242.68
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 62.25
TPSA: 99.83

Lipophilicity
ILOGP: 1.43
XLOGP3: -0.30
WLOGP: -0.43

MLOGP:-3.22
Silicos ITLogP: 0.45
Consensus LogP:-0.41

Water solubility
ESOL
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.078900
Class: Very soluble

Ali
LogS: -1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.046100
Class: Very soluble

SilicosIT
LogS: -2.71
Solubility(mg/ml): 0.479000
Solubility(mol/l): 0.001970
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09
74465829

[O-]C(=O)C[C@@H](C(=O)c1ccc2c(c1)CC(=O)N2)N
Physiochemical Properties
Formula: C12H11N2O4
Mol.Weight: 247.23
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 64.08
TPSA: 112.32

Lipophilicity
ILOGP: 0.54
XLOGP3: -3.20
WLOGP: -1.74

MLOGP:-0.40
Silicos ITLogP: 0.78
Consensus LogP:-0.80

Water solubility
ESOL
LogS: 0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.580000
Class: Highly soluble

Ali
LogS: 1.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.31
Solubility(mg/ml): 1.210000
Solubility(mol/l): 0.004880
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.08
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
83352367

NC(=O)C[C@H](c1nnc(o1)c1n[nH]cn1)[NH3+]
Physiochemical Properties
Formula: C7H10N7O2
Mol.Weight: 224.20
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 3
MR: 51.13
TPSA: 151.22

Lipophilicity
ILOGP: -0.28
XLOGP3: -2.71
WLOGP: -2.31

MLOGP:-5.54
Silicos ITLogP: -0.68
Consensus LogP:-2.30

Water solubility
ESOL
LogS: 0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.900000
Class: Highly soluble

Ali
LogS: 0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.220000
Class: Highly soluble

SilicosIT
LogS: -1.54
Solubility(mg/ml): 6.450000
Solubility(mol/l): 0.028800
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: -9.59
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.32
19504425

C[NH2+]CC(=O)Nc1ccc(cc1)SC
Physiochemical Properties
Formula: C10H15N2OS
Mol.Weight: 211.30
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 61.34
TPSA: 71.01

Lipophilicity
ILOGP: 1.86
XLOGP3: 1.63
WLOGP: 0.35

MLOGP:-2.15
Silicos ITLogP: 1.53
Consensus LogP:0.64

Water solubility
ESOL
LogS: -2.16
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.006850
Class: Soluble

Ali
LogS: -2.73
Solubility(mg/ml): 0.390000
Solubility(mol/l): 0.001850
Class: Soluble

SilicosIT
LogS: -3.75
Solubility(mg/ml): 0.037900
Solubility(mol/l): 0.000179
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: 1.67
37629672

NC(=O)C[C@@H](C(=O)Nc1ccc2c(c1)[nH]nc2)[NH3+]
Physiochemical Properties
Formula: C11H14N5O2
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 4
MR: 66.89
TPSA: 128.51

Lipophilicity
ILOGP: 0.09
XLOGP3: -1.30
WLOGP: -1.20

MLOGP:-4.57
Silicos ITLogP: -0.09
Consensus LogP:-1.42

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
82365826

[NH3+]C[C@@H](c1cc2c([nH]1)cc(cc2)O)C(=O)[O-]
Physiochemical Properties
Formula: C11H12N2O3
Mol.Weight: 220.22
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 58.70
TPSA: 103.79

Lipophilicity
ILOGP: 0.86
XLOGP3: -1.99
WLOGP: -1.05

MLOGP:-3.69
Silicos ITLogP: 1.05
Consensus LogP:-0.97

Water solubility
ESOL
LogS: -0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.676000
Class: Very soluble

Ali
LogS: 0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.160000
Class: Highly soluble

SilicosIT
LogS: -2.18
Solubility(mg/ml): 1.440000
Solubility(mol/l): 0.006550
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.06
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
37629188

COc1ncccc1NC(=O)CNC(=O)C[NH3+]
Physiochemical Properties
Formula: C10H15N4O3
Mol.Weight: 239.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 7
H-bond acceptors: 4
H-bond donors: 3
MR: 61.62
TPSA: 107.96

Lipophilicity
ILOGP: 1.27
XLOGP3: -1.23
WLOGP: -1.80

MLOGP:-5.11
Silicos ITLogP: -0.42
Consensus LogP:-1.46

Water solubility
ESOL
LogS: -0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.449000
Class: Very soluble

Ali
LogS: -0.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.287000
Class: Very soluble

SilicosIT
LogS: -2.61
Solubility(mg/ml): 0.586000
Solubility(mol/l): 0.002450
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.63
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
82548340

[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: 1.33
XLOGP3: -2.31
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.79

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
28232391

COCC(=O)Nc1[nH]nc(c1C#N)SC
Physiochemical Properties
Formula: C8H10N4O2S
Mol.Weight: 226.26
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 55.23
TPSA: 116.10

Lipophilicity
ILOGP: 1.17
XLOGP3: 0.72
WLOGP: 0.40

MLOGP:-0.80
Silicos ITLogP: 0.94
Consensus LogP:0.49

Water solubility
ESOL
LogS: -1.61
Solubility(mg/ml): 5.520000
Solubility(mol/l): 0.024400
Class: Very soluble

Ali
LogS: -2.74
Solubility(mg/ml): 0.415000
Solubility(mol/l): 0.001830
Class: Soluble

SilicosIT
LogS: -2.36
Solubility(mg/ml): 0.988000
Solubility(mol/l): 0.004370
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.17
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
74460498

[O-]C(=O)C[C@H](C(=O)c1ccc2c(c1)CCC2)N
Physiochemical Properties
Formula: C13H14NO3
Mol.Weight: 232.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 61.41
TPSA: 83.22

Lipophilicity
ILOGP: 1.55
XLOGP3: -1.22
WLOGP: -0.17

MLOGP:0.92
Silicos ITLogP: 2.01
Consensus LogP:0.62

Water solubility
ESOL
LogS: -0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.310000
Class: Very soluble

Ali
LogS: -0.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.927000
Class: Very soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.519000
Solubility(mol/l): 0.002230
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.58
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
82549113

COc1ccccc1NC(=O)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C11H14N2O4
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 60.66
TPSA: 106.10

Lipophilicity
ILOGP: 1.70
XLOGP3: -2.59
WLOGP: -1.81

MLOGP:-3.62
Silicos ITLogP: 0.09
Consensus LogP:-1.25

Water solubility
ESOL
LogS: 0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.810000
Class: Highly soluble

Ali
LogS: 0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.100000
Class: Highly soluble

SilicosIT
LogS: -2.00
Solubility(mg/ml): 2.380000
Solubility(mol/l): 0.009980
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.59
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
83333684

[O-]C(=O)[C@@H](Cc1ccc2c(n1)c(F)ccc2)[NH3+]
Physiochemical Properties
Formula: C12H11FN2O2
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 60.08
TPSA: 80.66

Lipophilicity
ILOGP: 1.62
XLOGP3: -1.00
WLOGP: -0.30

MLOGP:-2.48
Silicos ITLogP: 1.89
Consensus LogP:-0.06

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

Ali
LogS: -0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.620000
Class: Very soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.082200
Solubility(mol/l): 0.000351
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.44
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18
54074365

C[NH2+][C@@H](C(=O)Nc1cccc(c1)n1cccc1)C
Physiochemical Properties
Formula: C14H18N3O
Mol.Weight: 244.31
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 73.76
TPSA: 50.64

Lipophilicity
ILOGP: 2.37
XLOGP3: 1.50
WLOGP: 0.81

MLOGP:-2.49
Silicos ITLogP: 1.33
Consensus LogP:0.70

Water solubility
ESOL
LogS: -2.42
Solubility(mg/ml): 0.925000
Solubility(mol/l): 0.003780
Class: Soluble

Ali
LogS: -2.17
Solubility(mg/ml): 1.650000
Solubility(mol/l): 0.006740
Class: Soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.016100
Solubility(mol/l): 0.000066
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: -6.73
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.60
37623177

[NH3+][C@H](C(=O)Nc1cc(C)cc(c1)C)CC(=O)N
Physiochemical Properties
Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 67.17
TPSA: 99.83

Lipophilicity
ILOGP: 1.38
XLOGP3: -0.20
WLOGP: -0.46

MLOGP:-3.20
Silicos ITLogP: 0.80
Consensus LogP:-0.34

Water solubility
ESOL
LogS: -1.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.077600
Class: Very soluble

Ali
LogS: -1.44
Solubility(mg/ml): 8.580000
Solubility(mol/l): 0.036300
Class: Very soluble

SilicosIT
LogS: -2.86
Solubility(mg/ml): 0.323000
Solubility(mol/l): 0.001370
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17
37623190

CCc1ccc(cc1)NC(=O)[C@H](CC(=O)N)[NH3+]
Physiochemical Properties
Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 67.01
TPSA: 99.83

Lipophilicity
ILOGP: 1.12
XLOGP3: -0.13
WLOGP: -0.52

MLOGP:-3.20
Silicos ITLogP: 0.67
Consensus LogP:-0.41

Water solubility
ESOL
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.081600
Class: Very soluble

Ali
LogS: -1.51
Solubility(mg/ml): 7.260000
Solubility(mol/l): 0.030700
Class: Very soluble

SilicosIT
LogS: -2.88
Solubility(mg/ml): 0.311000
Solubility(mol/l): 0.001320
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.83
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.12
83295273

O=[S@](c1ccc(c(c1)C)C)C[C@@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C13H20NOS
Mol.Weight: 238.37
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 73.57
TPSA: 52.89

Lipophilicity
ILOGP: 2.66
XLOGP3: 1.83
WLOGP: 1.62

MLOGP:-1.49
Silicos ITLogP: 2.51
Consensus LogP:1.43

Water solubility
ESOL
LogS: -2.55
Solubility(mg/ml): 0.671000
Solubility(mol/l): 0.002820
Class: Soluble

Ali
LogS: -2.56
Solubility(mg/ml): 0.655000
Solubility(mol/l): 0.002750
Class: Soluble

SilicosIT
LogS: -4.53
Solubility(mg/ml): 0.007020
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: -6.45
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.38
83365579

NC(=O)C[C@@H](c1nnc(o1)c1cccs1)[NH3+]
Physiochemical Properties
Formula: C9H11N4O2S
Mol.Weight: 239.27
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 59.06
TPSA: 137.89

Lipophilicity
ILOGP: 1.34
XLOGP3: -1.10
WLOGP: -0.37

MLOGP:-4.15
Silicos ITLogP: 1.36
Consensus LogP:-0.58

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

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

SilicosIT
LogS: -2.34
Solubility(mg/ml): 1.080000
Solubility(mol/l): 0.004530
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.54
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.46
83360628

NC(=O)C[C@@H](c1nnc(o1)c1cncnc1)[NH3+]
Physiochemical Properties
Formula: C9H11N6O2
Mol.Weight: 235.22
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 56.78
TPSA: 135.43

Lipophilicity
ILOGP: 0.69
XLOGP3: -2.53
WLOGP: -1.64

MLOGP:-5.37
Silicos ITLogP: -0.34
Consensus LogP:-1.84

Water solubility
ESOL
LogS: 0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.200000
Class: Highly soluble

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

SilicosIT
LogS: -2.33
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004680
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: -9.53
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.27
83376565

NC(=O)C[C@@H](c1nnc(o1)c1ccncc1C)[NH3+]
Physiochemical Properties
Formula: C11H14N5O2
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 63.95
TPSA: 122.54

Lipophilicity
ILOGP: 0.81
XLOGP3: -1.52
WLOGP: -0.73

MLOGP:-4.39
Silicos ITLogP: 0.63
Consensus LogP:-1.04

Water solubility
ESOL
LogS: -0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.246000
Class: Very soluble

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

SilicosIT
LogS: -3.09
Solubility(mg/ml): 0.203000
Solubility(mol/l): 0.000817
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.89
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: 3.32
10153562

O=C(C[C@H]1[NH2+]CCNC1=O)NCc1ccccc1
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 75.73
TPSA: 74.81

Lipophilicity
ILOGP: 1.71
XLOGP3: -0.31
WLOGP: -2.16

MLOGP:-3.59
Silicos ITLogP: 1.23
Consensus LogP:-0.62

Water solubility
ESOL
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.079300
Class: Very soluble

Ali
LogS: -0.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.158000
Class: Very soluble

SilicosIT
LogS: -4.08
Solubility(mg/ml): 0.020500
Solubility(mol/l): 0.000082
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25
82299634

[O-]C(=O)[C@@H]([C@H](Cc1cc2c([nH]1)cccc2)[NH3+])[NH3+]
Physiochemical Properties
Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 65.45
TPSA: 111.20

Lipophilicity
ILOGP: 0.93
XLOGP3: -2.12
WLOGP: -2.32

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

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

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

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

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.23
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69
83330426

[NH3+]C[C@@H](c1ccc2c(n1)cc(cc2)[O-])C(=O)[O-]
Physiochemical Properties
Formula: C12H11N2O3
Mol.Weight: 231.23
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 60.25
TPSA: 103.72

Lipophilicity
ILOGP: 1.20
XLOGP3: -1.85
WLOGP: -0.55

MLOGP:-3.45
Silicos ITLogP: 0.99
Consensus LogP:-0.73

Water solubility
ESOL
LogS: -0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.451000
Class: Very soluble

Ali
LogS: 0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.550000
Class: Highly soluble

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.579000
Solubility(mol/l): 0.002510
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.02
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.32
82550620

[O-]C(=O)C[C@@H](C(=O)Nc1cccc(c1)Cl)[NH3+]
Physiochemical Properties
Formula: C10H11ClN2O3
Mol.Weight: 242.66
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 59.17
TPSA: 96.87

Lipophilicity
ILOGP: 1.22
XLOGP3: -1.93
WLOGP: -1.16

MLOGP:-2.81
Silicos ITLogP: 0.69
Consensus LogP:-0.80

Water solubility
ESOL
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.839000
Class: Very soluble

Ali
LogS: 0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.610000
Class: Highly soluble

SilicosIT
LogS: -2.49
Solubility(mg/ml): 0.789000
Solubility(mol/l): 0.003250
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.15
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: 2.10
83376420

[O-]C(=O)C[C@@H](c1nnc(o1)c1ccccc1C)[NH3+]
Physiochemical Properties
Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 63.07
TPSA: 106.69

Lipophilicity
ILOGP: 1.51
XLOGP3: -2.08
WLOGP: -0.86

MLOGP:-2.91
Silicos ITLogP: 1.40
Consensus LogP:-0.59

Water solubility
ESOL
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.561000
Class: Very soluble

Ali
LogS: 0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.330000
Class: Highly soluble

SilicosIT
LogS: -3.25
Solubility(mg/ml): 0.141000
Solubility(mol/l): 0.000569
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.29
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.36
76137440

[NH3+]C[C@H](C(=O)[O-])Cc1nc2c(n1C)cccc2
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: 64.18
TPSA: 85.59

Lipophilicity
ILOGP: 1.19
XLOGP3: -1.95
WLOGP: -1.28

MLOGP:-3.00
Silicos ITLogP: 0.81
Consensus LogP:-0.85

Water solubility
ESOL
LogS: -0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.652000
Class: Very soluble

Ali
LogS: 0.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.730000
Class: Highly soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 2.52
71726342

CN[C@H](C(=O)c1ccc(cc1C)C)CC(=O)[O-]
Physiochemical Properties
Formula: C13H16NO3
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 63.62
TPSA: 69.23

Lipophilicity
ILOGP: 1.49
XLOGP3: -0.81
WLOGP: 0.21

MLOGP:1.31
Silicos ITLogP: 2.25
Consensus LogP:0.89

Water solubility
ESOL
LogS: -0.71
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.193000
Class: Very soluble

Ali
LogS: -0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.685000
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.30
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24
95069117

Cc1ccc(nn1)[S@@](=O)C[C@@H]1CCCC[NH2+]1
Physiochemical Properties
Formula: C11H18N3OS
Mol.Weight: 240.35
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.64
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 69.01
TPSA: 78.67

Lipophilicity
ILOGP: 1.88
XLOGP3: 0.12
WLOGP: 0.49

MLOGP:-2.96
Silicos ITLogP: 1.20
Consensus LogP:0.15

Water solubility
ESOL
LogS: -1.49
Solubility(mg/ml): 7.860000
Solubility(mol/l): 0.032700
Class: Very soluble

Ali
LogS: -1.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.047000
Class: Very soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.050400
Solubility(mol/l): 0.000210
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: 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: 3.58
37046463

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

Lipophilicity
ILOGP: 2.15
XLOGP3: 1.09
WLOGP: 0.41

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.45
74460499

[O-]C(=O)C[C@@H](C(=O)c1ccc2c(c1)CCC2)N
Physiochemical Properties
Formula: C13H14NO3
Mol.Weight: 232.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 61.41
TPSA: 83.22

Lipophilicity
ILOGP: 1.36
XLOGP3: -1.22
WLOGP: -0.17

MLOGP:0.92
Silicos ITLogP: 2.01
Consensus LogP:0.58

Water solubility
ESOL
LogS: -0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.310000
Class: Very soluble

Ali
LogS: -0.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.927000
Class: Very soluble

SilicosIT
LogS: -2.65
Solubility(mg/ml): 0.519000
Solubility(mol/l): 0.002230
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.58
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
19435933

O=C([C@@H](c1ccccc1)[NH3+])Nc1ccccc1F
Physiochemical Properties
Formula: C14H14FN2O
Mol.Weight: 245.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 69.16
TPSA: 56.74

Lipophilicity
ILOGP: 2.13
XLOGP3: 1.81
WLOGP: 1.65

MLOGP:-1.16
Silicos ITLogP: 2.34
Consensus LogP:1.36

Water solubility
ESOL
LogS: -2.73
Solubility(mg/ml): 0.456000
Solubility(mol/l): 0.001860
Class: Soluble

Ali
LogS: -2.62
Solubility(mg/ml): 0.587000
Solubility(mol/l): 0.002390
Class: Soluble

SilicosIT
LogS: -4.89
Solubility(mg/ml): 0.003160
Solubility(mol/l): 0.000013
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
95069219

Cc1ccnc(c1)[S@@](=O)C[C@@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C11H17N2OS
Mol.Weight: 225.33
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.55
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 66.40
TPSA: 65.78

Lipophilicity
ILOGP: 1.83
XLOGP3: 0.73
WLOGP: 0.71

MLOGP:-2.92
Silicos ITLogP: 1.49
Consensus LogP:0.37

Water solubility
ESOL
LogS: -1.79
Solubility(mg/ml): 3.610000
Solubility(mol/l): 0.016000
Class: Very soluble

Ali
LogS: -1.69
Solubility(mg/ml): 4.600000
Solubility(mol/l): 0.020400
Class: Very soluble

SilicosIT
LogS: -3.77
Solubility(mg/ml): 0.038100
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: -7.16
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.36
37627945

NC(=O)C[C@H](C(=O)N[C@@H]1CCCCNC1=O)[NH3+]
Physiochemical Properties
Formula: C10H19N4O3
Mol.Weight: 243.28
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.70
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 4
MR: 64.86
TPSA: 128.93

Lipophilicity
ILOGP: 0.90
XLOGP3: -2.26
WLOGP: -3.12

MLOGP:-5.47
Silicos ITLogP: -1.04
Consensus LogP:-2.20

Water solubility
ESOL
LogS: 0.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.540000
Class: Highly soluble

Ali
LogS: 0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.220000
Class: Highly soluble

SilicosIT
LogS: -0.95
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.112000
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: -9.39
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: 2.85
83351705

NC(=O)C[C@H]([NH3+])c1nnc(o1)c1cc[nH]n1
Physiochemical Properties
Formula: C8H11N6O2
Mol.Weight: 223.21
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 3
MR: 53.33
TPSA: 138.33

Lipophilicity
ILOGP: 0.34
XLOGP3: -2.48
WLOGP: -1.71

MLOGP:-5.24
Silicos ITLogP: -0.23
Consensus LogP:-1.86

Water solubility
ESOL
LogS: 0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.380000
Class: Highly soluble

Ali
LogS: 0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.310000
Class: Highly soluble

SilicosIT
LogS: -1.91
Solubility(mg/ml): 2.730000
Solubility(mol/l): 0.012200
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: -9.42
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.31
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
71726059

CN[C@@H](C(=O)c1ccc(c(c1)C)C)CC(=O)[O-]
Physiochemical Properties
Formula: C13H16NO3
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 63.62
TPSA: 69.23

Lipophilicity
ILOGP: 2.01
XLOGP3: -0.81
WLOGP: 0.21

MLOGP:1.31
Silicos ITLogP: 2.25
Consensus LogP:1.00

Water solubility
ESOL
LogS: -0.71
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.193000
Class: Very soluble

Ali
LogS: -0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.685000
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.30
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
96964076

[NH3+][C@@H](C(=O)[O-])Cc1nonc1Cc1ccccc1
Physiochemical Properties
Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 62.13
TPSA: 106.69

Lipophilicity
ILOGP: 1.37
XLOGP3: -1.59
WLOGP: -1.44

MLOGP:-3.18
Silicos ITLogP: 1.27
Consensus LogP:-0.71

Water solubility
ESOL
LogS: -0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.321000
Class: Very soluble

Ali
LogS: -0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.722000
Class: Very soluble

SilicosIT
LogS: -3.26
Solubility(mg/ml): 0.135000
Solubility(mol/l): 0.000547
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.94
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.35
37622946

[NH3+][C@@H](C(=O)NC1CCCCCCC1)CC(=O)N
Physiochemical Properties
Formula: C12H24N3O2
Mol.Weight: 242.34
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 67.56
TPSA: 99.83

Lipophilicity
ILOGP: 1.67
XLOGP3: 0.41
WLOGP: -0.30

MLOGP:-3.59
Silicos ITLogP: 0.41
Consensus LogP:-0.28

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

Ali
LogS: -2.07
Solubility(mg/ml): 2.050000
Solubility(mol/l): 0.008450
Class: Soluble

SilicosIT
LogS: -1.57
Solubility(mg/ml): 6.580000
Solubility(mol/l): 0.027200
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: -7.49
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.53
40495748

O=C([C@H]([NH3+])C)NCc1ccccc1n1cccn1
Physiochemical Properties
Formula: C13H17N4O
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 69.92
TPSA: 74.56

Lipophilicity
ILOGP: 2.01
XLOGP3: 0.50
WLOGP: -0.03

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

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

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

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.44
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
37769048

[NH3+]CCC(=O)Nc1cccc(c1)c1n[nH]c(n1)C
Physiochemical Properties
Formula: C12H16N5O
Mol.Weight: 246.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 69.87
TPSA: 98.31

Lipophilicity
ILOGP: 1.13
XLOGP3: 0.77
WLOGP: 0.16

MLOGP:-3.05
Silicos ITLogP: 1.53
Consensus LogP:0.11

Water solubility
ESOL
LogS: -1.97
Solubility(mg/ml): 2.610000
Solubility(mol/l): 0.010600
Class: Very soluble

Ali
LogS: -2.41
Solubility(mg/ml): 0.948000
Solubility(mol/l): 0.003850
Class: Soluble

SilicosIT
LogS: -4.22
Solubility(mg/ml): 0.014700
Solubility(mol/l): 0.000060
Class: Moderately soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.14
75413009

OCC[NH2+]CC(=O)Nc1ccc(cc1C)Cl
Physiochemical Properties
Formula: C11H16ClN2O2
Mol.Weight: 243.71
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 65.57
TPSA: 65.94

Lipophilicity
ILOGP: 2.12
XLOGP3: 0.88
WLOGP: -0.05

MLOGP:-2.43
Silicos ITLogP: 1.86
Consensus LogP:0.48

Water solubility
ESOL
LogS: -1.79
Solubility(mg/ml): 3.980000
Solubility(mol/l): 0.016300
Class: Very soluble

Ali
LogS: -1.85
Solubility(mg/ml): 3.450000
Solubility(mol/l): 0.014200
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.16
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.79
65385146

C1Cc2[nH]cnc2[C@@H]([NH2+]1)c1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C13H14N5
Mol.Weight: 240.28
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.23
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 3
MR: 73.03
TPSA: 73.97

Lipophilicity
ILOGP: 0.59
XLOGP3: 0.83
WLOGP: -0.21

MLOGP:-3.26
Silicos ITLogP: 2.55
Consensus LogP:0.10

Water solubility
ESOL
LogS: -2.36
Solubility(mg/ml): 1.040000
Solubility(mol/l): 0.004340
Class: Soluble

Ali
LogS: -1.97
Solubility(mg/ml): 2.600000
Solubility(mol/l): 0.010800
Class: Very soluble

SilicosIT
LogS: -4.92
Solubility(mg/ml): 0.002860
Solubility(mol/l): 0.000012
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: -7.18
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: 2.91
37481802

[NH3+][C@H](C(=O)Nc1ccc(cc1)C)CC(=O)N
Physiochemical Properties
Formula: C11H16N3O2
Mol.Weight: 222.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 62.21
TPSA: 99.83

Lipophilicity
ILOGP: 0.74
XLOGP3: -0.56
WLOGP: -0.77

MLOGP:-3.49
Silicos ITLogP: 0.29
Consensus LogP:-0.76

Water solubility
ESOL
LogS: -0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.154000
Class: Very soluble

Ali
LogS: -1.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.085800
Class: Very soluble

SilicosIT
LogS: -2.48
Solubility(mg/ml): 0.741000
Solubility(mol/l): 0.003330
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.05
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99
71726210

CN[C@@H](C(=O)c1ccc(cc1)Cl)CC(=O)[O-]
Physiochemical Properties
Formula: C11H11ClNO3
Mol.Weight: 240.66
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 58.70
TPSA: 69.23

Lipophilicity
ILOGP: 1.56
XLOGP3: -0.91
WLOGP: 0.25

MLOGP:1.31
Silicos ITLogP: 1.88
Consensus LogP:0.82

Water solubility
ESOL
LogS: -0.71
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.197000
Class: Very soluble

Ali
LogS: -0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.870000
Class: Very soluble

SilicosIT
LogS: -3.23
Solubility(mg/ml): 0.140000
Solubility(mol/l): 0.000582
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.41
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00
82550619

[O-]C(=O)C[C@H](C(=O)Nc1cccc(c1)Cl)[NH3+]
Physiochemical Properties
Formula: C10H11ClN2O3
Mol.Weight: 242.66
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 59.17
TPSA: 96.87

Lipophilicity
ILOGP: 0.85
XLOGP3: -1.93
WLOGP: -1.16

MLOGP:-2.81
Silicos ITLogP: 0.69
Consensus LogP:-0.87

Water solubility
ESOL
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.839000
Class: Very soluble

Ali
LogS: 0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.610000
Class: Highly soluble

SilicosIT
LogS: -2.49
Solubility(mg/ml): 0.789000
Solubility(mol/l): 0.003250
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.15
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: 2.10
496162

Oc1ccccc1Sc1ccccc1O
Physiochemical Properties
Formula: C12H10O2S
Mol.Weight: 218.27
Heavy atoms: 15
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 61.05
TPSA: 65.76

Lipophilicity
ILOGP: 2.05
XLOGP3: 3.28
WLOGP: 3.25

MLOGP:2.95
Silicos ITLogP: 2.62
Consensus LogP:2.83

Water solubility
ESOL
LogS: -3.72
Solubility(mg/ml): 0.041600
Solubility(mol/l): 0.000191
Class: Soluble

Ali
LogS: -4.34
Solubility(mg/ml): 0.010100
Solubility(mol/l): 0.000046
Class: Moderately soluble

SilicosIT
LogS: -3.88
Solubility(mg/ml): 0.028600
Solubility(mol/l): 0.000131
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log kp: -5.30
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.08
71727295

CN[C@H](C(=O)c1ccc(c(c1)F)F)CC(=O)[O-]
Physiochemical Properties
Formula: C11H10F2NO3
Mol.Weight: 242.20
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 1
MR: 53.60
TPSA: 69.23

Lipophilicity
ILOGP: 1.41
XLOGP3: -1.34
WLOGP: 0.72

MLOGP:1.58
Silicos ITLogP: 2.11
Consensus LogP:0.90

Water solubility
ESOL
LogS: -0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.373000
Class: Very soluble

Ali
LogS: 0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.430000
Class: Highly soluble

SilicosIT
LogS: -3.18
Solubility(mg/ml): 0.161000
Solubility(mol/l): 0.000665
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
83359484

NC(=O)C[C@@H](c1nnc(o1)c1ccccn1)[NH3+]
Physiochemical Properties
Formula: C10H12N5O2
Mol.Weight: 234.23
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 58.98
TPSA: 122.54

Lipophilicity
ILOGP: 1.04
XLOGP3: -2.16
WLOGP: -1.03

MLOGP:-4.69
Silicos ITLogP: 0.16
Consensus LogP:-1.34

Water solubility
ESOL
LogS: -0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.714000
Class: Very soluble

Ali
LogS: 0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.310000
Class: Highly soluble

SilicosIT
LogS: -2.70
Solubility(mg/ml): 0.464000
Solubility(mol/l): 0.001980
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.24
31946445

[NH3+]CCNC(=O)c1cn2c(n1)c(C)ccc2
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: 61.93
TPSA: 74.04

Lipophilicity
ILOGP: 2.14
XLOGP3: 0.80
WLOGP: -0.39

MLOGP:-3.69
Silicos ITLogP: 0.40
Consensus LogP:-0.15

Water solubility
ESOL
LogS: -1.86
Solubility(mg/ml): 3.060000
Solubility(mol/l): 0.013900
Class: Very soluble

Ali
LogS: -1.94
Solubility(mg/ml): 2.540000
Solubility(mol/l): 0.011600
Class: Very soluble

SilicosIT
LogS: -2.93
Solubility(mg/ml): 0.257000
Solubility(mol/l): 0.001170
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.07
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13
83363043

Cn1cncc1c1nnc(o1)[C@H]([NH3+])CC(=O)N
Physiochemical Properties
Formula: C9H13N6O2
Mol.Weight: 237.24
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 58.23
TPSA: 127.47

Lipophilicity
ILOGP: 1.25
XLOGP3: -2.69
WLOGP: -1.70

MLOGP:-5.33
Silicos ITLogP: -0.83
Consensus LogP:-1.86

Water solubility
ESOL
LogS: 0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.630000
Class: Highly soluble

Ali
LogS: 0.56
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.660000
Class: Highly soluble

SilicosIT
LogS: -1.48
Solubility(mg/ml): 7.950000
Solubility(mol/l): 0.033500
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: -9.66
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: 3.50
35503560

C[NH2+][C@H](Cc1[nH]cc[nH+]1)Cc1ccc(cc1)C
Physiochemical Properties
Formula: C14H21N3
Mol.Weight: 231.34
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 0
H-bond donors: 3
MR: 72.38
TPSA: 46.54

Lipophilicity
ILOGP: 2.26
XLOGP3: 2.31
WLOGP: 0.48

MLOGP:-2.10
Silicos ITLogP: 3.44
Consensus LogP:1.28

Water solubility
ESOL
LogS: -2.88
Solubility(mg/ml): 0.306000
Solubility(mol/l): 0.001320
Class: Soluble

Ali
LogS: -2.93
Solubility(mg/ml): 0.275000
Solubility(mol/l): 0.001190
Class: Soluble

SilicosIT
LogS: -5.44
Solubility(mg/ml): 0.000832
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: -6.07
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.48
83360633

NC(=O)C[C@H](c1nnc(o1)c1nccnc1)[NH3+]
Physiochemical Properties
Formula: C9H11N6O2
Mol.Weight: 235.22
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 56.78
TPSA: 135.43

Lipophilicity
ILOGP: 0.64
XLOGP3: -2.92
WLOGP: -1.64

MLOGP:-5.78
Silicos ITLogP: -0.34
Consensus LogP:-2.01

Water solubility
ESOL
LogS: 0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.120000
Class: Highly soluble

Ali
LogS: 0.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.310000
Class: Highly soluble

SilicosIT
LogS: -2.33
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004680
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: -9.81
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.40
37769622

[NH3+]CC(=O)NCC(=O)Nc1cccc2c1cn[nH]2
Physiochemical Properties
Formula: C11H14N5O2
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 4
MR: 66.99
TPSA: 114.52

Lipophilicity
ILOGP: 0.08
XLOGP3: -0.83
WLOGP: -1.33

MLOGP:-4.57
Silicos ITLogP: 0.14
Consensus LogP:-1.30

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

Ali
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.080400
Class: Very soluble

SilicosIT
LogS: -3.37
Solubility(mg/ml): 0.106000
Solubility(mol/l): 0.000428
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.40
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: 1.91
74431398

[O-]C(=O)C[C@@H](C(=O)c1ccc2c(c1)cccc2)N
Physiochemical Properties
Formula: C14H12NO3
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 66.29
TPSA: 83.22

Lipophilicity
ILOGP: 1.10
XLOGP3: -0.80
WLOGP: 0.49

MLOGP:1.38
Silicos ITLogP: 1.93
Consensus LogP:0.82

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

Ali
LogS: -0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.340000
Class: Very soluble

SilicosIT
LogS: -3.50
Solubility(mg/ml): 0.077300
Solubility(mol/l): 0.000319
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.94
83009713

[O-]C(=O)C[C@@H](C(=O)c1ccc2c(c1)cccc2)N
Physiochemical Properties
Formula: C14H12NO3
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 66.29
TPSA: 83.22

Lipophilicity
ILOGP: 1.10
XLOGP3: -0.80
WLOGP: 0.49

MLOGP:1.38
Silicos ITLogP: 1.93
Consensus LogP:0.82

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

Ali
LogS: -0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.340000
Class: Very soluble

SilicosIT
LogS: -3.50
Solubility(mg/ml): 0.077300
Solubility(mol/l): 0.000319
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.94
97256710

Cc1ccc2c(c1)c(n[nH]2)C(=O)Nc1n[nH]cn1
Physiochemical Properties
Formula: C11H10N6O
Mol.Weight: 242.24
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 65.21
TPSA: 99.35

Lipophilicity
ILOGP: 0.48
XLOGP3: 1.48
WLOGP: 1.05

MLOGP:0.48
Silicos ITLogP: 1.58
Consensus LogP:1.01

Water solubility
ESOL
LogS: -2.65
Solubility(mg/ml): 0.540000
Solubility(mol/l): 0.002230
Class: Soluble

Ali
LogS: -3.17
Solubility(mg/ml): 0.163000
Solubility(mol/l): 0.000671
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012500
Solubility(mol/l): 0.000052
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.73
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09
37481839

[NH3+]CC(=O)NCC(=O)Nc1ccccc1C
Physiochemical Properties
Formula: C11H16N3O2
Mol.Weight: 222.26
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 62.30
TPSA: 85.84

Lipophilicity
ILOGP: 1.73
XLOGP3: -0.71
WLOGP: -0.90

MLOGP:-3.49
Silicos ITLogP: 0.52
Consensus LogP:-0.57

Water solubility
ESOL
LogS: -0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.223000
Class: Very soluble

Ali
LogS: -0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.242000
Class: Very soluble

SilicosIT
LogS: -3.24
Solubility(mg/ml): 0.127000
Solubility(mol/l): 0.000570
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: -8.16
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: 1.62
74460251

[O-]C(=O)C[C@@H](C(=O)c1ccc2c(c1)OCO2)N
Physiochemical Properties
Formula: C11H10NO5
Mol.Weight: 236.20
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 54.85
TPSA: 101.68

Lipophilicity
ILOGP: 1.08
XLOGP3: -2.24
WLOGP: -0.93

MLOGP:-0.33
Silicos ITLogP: 0.80
Consensus LogP:-0.33

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

Ali
LogS: 0.64
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.340000
Class: Highly soluble

SilicosIT
LogS: -1.57
Solubility(mg/ml): 6.300000
Solubility(mol/l): 0.026700
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.33
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: 2.58
75413031

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

Lipophilicity
ILOGP: 1.89
XLOGP3: 0.73
WLOGP: 0.14

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.76
19485693

Cc1cccc(c1)NC(=O)[C@@H](c1ccccc1)[NH3+]
Physiochemical Properties
Formula: C15H17N2O
Mol.Weight: 241.31
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 74.17
TPSA: 56.74

Lipophilicity
ILOGP: 2.10
XLOGP3: 2.25
WLOGP: 1.40

MLOGP:-1.30
Silicos ITLogP: 2.43
Consensus LogP:1.37

Water solubility
ESOL
LogS: -2.98
Solubility(mg/ml): 0.251000
Solubility(mol/l): 0.001040
Class: Soluble

Ali
LogS: -3.08
Solubility(mg/ml): 0.202000
Solubility(mol/l): 0.000836
Class: Soluble

SilicosIT
LogS: -5.00
Solubility(mg/ml): 0.002420
Solubility(mol/l): 0.000010
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.17
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.14
20038434

O=C(C[NH2+]Cc1ccccc1)NC1CCCCC1
Physiochemical Properties
Formula: C15H23N2O
Mol.Weight: 247.36
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 74.81
TPSA: 45.71

Lipophilicity
ILOGP: 2.75
XLOGP3: 2.45
WLOGP: 1.05

MLOGP:-1.71
Silicos ITLogP: 2.64
Consensus LogP:1.43

Water solubility
ESOL
LogS: -2.77
Solubility(mg/ml): 0.422000
Solubility(mol/l): 0.001710
Class: Soluble

Ali
LogS: -3.05
Solubility(mg/ml): 0.219000
Solubility(mol/l): 0.000884
Class: Soluble

SilicosIT
LogS: -4.70
Solubility(mg/ml): 0.004920
Solubility(mol/l): 0.000020
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: -6.07
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.67
62622780

O=C(N1CCC[NH2+]C(C1)(C)C)Nc1ccccc1
Physiochemical Properties
Formula: C14H22N3O
Mol.Weight: 248.34
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 82.40
TPSA: 48.95

Lipophilicity
ILOGP: 2.59
XLOGP3: 1.43
WLOGP: 0.31

MLOGP:-1.74
Silicos ITLogP: 1.45
Consensus LogP:0.81

Water solubility
ESOL
LogS: -2.33
Solubility(mg/ml): 1.160000
Solubility(mol/l): 0.004680
Class: Soluble

Ali
LogS: -2.06
Solubility(mg/ml): 2.150000
Solubility(mol/l): 0.008650
Class: Soluble

SilicosIT
LogS: -3.94
Solubility(mg/ml): 0.028300
Solubility(mol/l): 0.000114
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: -6.80
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.41
83361779

[O-]C(=O)C[C@@H](c1nnc(o1)c1nccnc1)[NH3+]
Physiochemical Properties
Formula: C9H9N5O3
Mol.Weight: 235.20
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 1
MR: 53.70
TPSA: 132.47

Lipophilicity
ILOGP: 0.62
XLOGP3: -4.55
WLOGP: -2.37

MLOGP:-5.37
Silicos ITLogP: -0.10
Consensus LogP:-2.35

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

Ali
LogS: 2.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.11
Solubility(mg/ml): 1.810000
Solubility(mol/l): 0.007690
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: -10.97
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.34
195750

O=C(C[C@@H]1[NH2+]CCNC1=O)Nc1cccc(c1)C
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 77.43
TPSA: 74.81

Lipophilicity
ILOGP: 2.02
XLOGP3: 0.12
WLOGP: -1.57

MLOGP:-3.32
Silicos ITLogP: 1.36
Consensus LogP:-0.28

Water solubility
ESOL
LogS: -1.44
Solubility(mg/ml): 9.060000
Solubility(mol/l): 0.036500
Class: Very soluble

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

SilicosIT
LogS: -4.07
Solubility(mg/ml): 0.021300
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: -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: 2.38
27322211

[NH3+][C@@H](C(=O)Nc1ccc(cc1)C#N)CC(=O)[O-]
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: 0.55
XLOGP3: -2.84
WLOGP: -1.94

MLOGP:-3.97
Silicos ITLogP: 0.07
Consensus LogP:-1.63

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: 2.15
61980538

[NH3+][C@H](C(=O)N(c1ccc(cc1)C#N)C)CC(=O)N
Physiochemical Properties
Formula: C12H15N4O2
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 66.86
TPSA: 114.83

Lipophilicity
ILOGP: 1.12
XLOGP3: -1.03
WLOGP: -0.99

MLOGP:-4.10
Silicos ITLogP: -0.23
Consensus LogP:-1.05

Water solubility
ESOL
LogS: -0.64
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.229000
Class: Very soluble

Ali
LogS: -0.89
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.128000
Class: Very soluble

SilicosIT
LogS: -1.85
Solubility(mg/ml): 3.530000
Solubility(mol/l): 0.014300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.54
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: 2.32
76137576

[NH3+]C[C@H](C(=O)[O-])Cc1nccn1c1ccncc1
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 64.54
TPSA: 98.48

Lipophilicity
ILOGP: 0.88
XLOGP3: -2.79
WLOGP: -1.58

MLOGP:-4.13
Silicos ITLogP: 0.35
Consensus LogP:-1.45

Water solubility
ESOL
LogS: 0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.860000
Class: Highly soluble

Ali
LogS: 1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.43
Solubility(mg/ml): 0.909000
Solubility(mol/l): 0.003690
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.78
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: 2.68
82548332

[O-]C(=O)C[C@@H](C(=O)Nc1ccc(cc1C)C)[NH3+]
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: 1.52
XLOGP3: -2.20
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.73

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

Ali
LogS: 0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.980000
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: -9.30
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21
82943559

[O-]C(=O)[C@H](c1cn2c([nH]1)ncc2C)C[NH3+]
Physiochemical Properties
Formula: C9H12N4O2
Mol.Weight: 208.22
Heavy atoms: 15
Aromatic heavy atoms:8
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 52.88
TPSA: 100.86

Lipophilicity
ILOGP: 0.90
XLOGP3: -2.32
WLOGP: -1.95

MLOGP:-4.25
Silicos ITLogP: -0.05
Consensus LogP:-1.53

Water solubility
ESOL
LogS: 0.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.360000
Class: Highly soluble

Ali
LogS: 0.74
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.470000
Class: Highly soluble

SilicosIT
LogS: -1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.069500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.22
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.80
83351702

NC(=O)C[C@@H]([NH3+])c1nnc(o1)c1c[nH]cn1
Physiochemical Properties
Formula: C8H11N6O2
Mol.Weight: 223.21
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 3
MR: 53.33
TPSA: 138.33

Lipophilicity
ILOGP: -0.29
XLOGP3: -2.64
WLOGP: -1.71

MLOGP:-5.65
Silicos ITLogP: -0.23
Consensus LogP:-2.10

Water solubility
ESOL
LogS: 0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.740000
Class: Highly soluble

Ali
LogS: 0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.920000
Class: Highly soluble

SilicosIT
LogS: -1.91
Solubility(mg/ml): 2.730000
Solubility(mol/l): 0.012200
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.54
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.38
83351944

COC[C@@H](C(=O)NCc1ccccc1C)[NH3+]
Physiochemical Properties
Formula: C12H19N2O2
Mol.Weight: 223.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 63.65
TPSA: 65.97

Lipophilicity
ILOGP: 2.16
XLOGP3: 0.38
WLOGP: -0.28

MLOGP:-2.96
Silicos ITLogP: 1.49
Consensus LogP:0.16

Water solubility
ESOL
LogS: -1.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.045200
Class: Very soluble

Ali
LogS: -1.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.046700
Class: Very soluble

SilicosIT
LogS: -3.42
Solubility(mg/ml): 0.085100
Solubility(mol/l): 0.000381
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09
74425007

[O-]C(=O)C[C@H](C(=O)c1ccc(c(c1)C)C)N
Physiochemical Properties
Formula: C12H14NO3
Mol.Weight: 220.24
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 58.72
TPSA: 83.22

Lipophilicity
ILOGP: 1.53
XLOGP3: -1.32
WLOGP: -0.05

MLOGP:1.04
Silicos ITLogP: 1.79
Consensus LogP:0.60

Water solubility
ESOL
LogS: -0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.410000
Class: Very soluble

Ali
LogS: 0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.180000
Class: Highly soluble

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.558000
Solubility(mol/l): 0.002540
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.58
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01
82549115

COc1cccc(c1)NC(=O)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C11H14N2O4
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 60.66
TPSA: 106.10

Lipophilicity
ILOGP: 1.41
XLOGP3: -2.59
WLOGP: -1.81

MLOGP:-3.62
Silicos ITLogP: 0.09
Consensus LogP:-1.30

Water solubility
ESOL
LogS: 0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.810000
Class: Highly soluble

Ali
LogS: 0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.100000
Class: Highly soluble

SilicosIT
LogS: -2.00
Solubility(mg/ml): 2.380000
Solubility(mol/l): 0.009980
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.59
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: 2.27
83374996

NC(=O)C[C@@H](c1nnc(o1)c1ccc(cc1)C)[NH3+]
Physiochemical Properties
Formula: C12H15N4O2
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 66.15
TPSA: 109.65

Lipophilicity
ILOGP: 1.69
XLOGP3: -0.45
WLOGP: -0.12

MLOGP:-3.31
Silicos ITLogP: 1.16
Consensus LogP:-0.21

Water solubility
ESOL
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.052700
Class: Very soluble

Ali
LogS: -1.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.041000
Class: Very soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.085500
Solubility(mol/l): 0.000346
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.41
74432003

[O-]C(=O)C[C@@H](C(=O)c1ccc(c(c1)C)Cl)N
Physiochemical Properties
Formula: C11H11ClNO3
Mol.Weight: 240.66
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 58.76
TPSA: 83.22

Lipophilicity
ILOGP: 1.12
XLOGP3: -1.06
WLOGP: 0.30

MLOGP:1.31
Silicos ITLogP: 1.95
Consensus LogP:0.72

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

Ali
LogS: -0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.633000
Class: Very soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.52
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: 2.05
83042231

[NH3+]C[C@H](c1[nH+]cc2n1CCCC2)CC(=O)[O-]
Physiochemical Properties
Formula: C11H18N3O2
Mol.Weight: 224.28
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 60.03
TPSA: 86.84

Lipophilicity
ILOGP: 1.04
XLOGP3: -2.90
WLOGP: -1.90

MLOGP:-3.61
Silicos ITLogP: 0.66
Consensus LogP:-1.34

Water solubility
ESOL
LogS: 0.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.260000
Class: Highly soluble

Ali
LogS: 1.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.40
Solubility(mg/ml): 8.950000
Solubility(mol/l): 0.039900
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.73
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: 3.11
37623189

CCc1ccc(cc1)NC(=O)[C@@H](CC(=O)N)[NH3+]
Physiochemical Properties
Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 67.01
TPSA: 99.83

Lipophilicity
ILOGP: 1.40
XLOGP3: -0.13
WLOGP: -0.52

MLOGP:-3.20
Silicos ITLogP: 0.67
Consensus LogP:-0.36

Water solubility
ESOL
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.081600
Class: Very soluble

Ali
LogS: -1.51
Solubility(mg/ml): 7.260000
Solubility(mol/l): 0.030700
Class: Very soluble

SilicosIT
LogS: -2.88
Solubility(mg/ml): 0.311000
Solubility(mol/l): 0.001320
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.83
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.12
74460514

COC(=O)C[C@@H](C(=O)c1ccc2c(c1)CCC2)N
Physiochemical Properties
Formula: C14H17NO3
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 67.67
TPSA: 69.39

Lipophilicity
ILOGP: 2.33
XLOGP3: 1.39
WLOGP: 1.25

MLOGP:1.18
Silicos ITLogP: 2.54
Consensus LogP:1.74

Water solubility
ESOL
LogS: -2.17
Solubility(mg/ml): 1.690000
Solubility(mol/l): 0.006830
Class: Soluble

Ali
LogS: -2.45
Solubility(mg/ml): 0.876000
Solubility(mol/l): 0.003540
Class: Soluble

SilicosIT
LogS: -3.35
Solubility(mg/ml): 0.110000
Solubility(mol/l): 0.000444
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.51
37770091

O=C(C[NH2+]C)Nc1cnn(c1)Cc1ccccc1
Physiochemical Properties
Formula: C13H17N4O
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 71.16
TPSA: 63.53

Lipophilicity
ILOGP: 1.69
XLOGP3: 0.61
WLOGP: -0.13

MLOGP:-3.04
Silicos ITLogP: 0.96
Consensus LogP:0.02

Water solubility
ESOL
LogS: -1.80
Solubility(mg/ml): 3.880000
Solubility(mol/l): 0.015800
Class: Very soluble

Ali
LogS: -1.52
Solubility(mg/ml): 7.440000
Solubility(mol/l): 0.030300
Class: Very soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.016100
Solubility(mol/l): 0.000066
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
95073528

N#Cc1ccnc(c1)[S@@](=O)C[C@@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C11H14N3OS
Mol.Weight: 236.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 66.15
TPSA: 89.57

Lipophilicity
ILOGP: 1.46
XLOGP3: 0.09
WLOGP: 0.27

MLOGP:-3.86
Silicos ITLogP: 0.99
Consensus LogP:-0.21

Water solubility
ESOL
LogS: -1.44
Solubility(mg/ml): 8.550000
Solubility(mol/l): 0.036200
Class: Very soluble

Ali
LogS: -1.53
Solubility(mg/ml): 7.050000
Solubility(mol/l): 0.029800
Class: Very soluble

SilicosIT
LogS: -3.47
Solubility(mg/ml): 0.079900
Solubility(mol/l): 0.000338
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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.44
50912294

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: 2.23
XLOGP3: -0.95
WLOGP: -3.01

MLOGP:-6.10
Silicos ITLogP: 1.60
Consensus LogP:-1.24

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
74461515

N[C@@H](C(=O)c1ccc(cc1)N(C)C)CC(=O)[O-]
Physiochemical Properties
Formula: C12H15N2O3
Mol.Weight: 235.26
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 62.99
TPSA: 86.46

Lipophilicity
ILOGP: 1.09
XLOGP3: -1.93
WLOGP: -0.60

MLOGP:0.48
Silicos ITLogP: 0.46
Consensus LogP:-0.10

Water solubility
ESOL
LogS: -0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.969000
Class: Very soluble

Ali
LogS: 0.64
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.320000
Class: Highly soluble

SilicosIT
LogS: -1.93
Solubility(mg/ml): 2.750000
Solubility(mol/l): 0.011700
Class: 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: 2.02
37630747

NC(=O)C[C@H](C(=O)NC[C@@H]1Cc2c1cccc2)[NH3+]
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 68.17
TPSA: 99.83

Lipophilicity
ILOGP: 1.15
XLOGP3: -1.16
WLOGP: -1.07

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.78
83294975

COc1cccc(c1)[S@@](=O)C[C@@H]1CCC[NH2+]1
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: 70.13
TPSA: 62.12

Lipophilicity
ILOGP: 2.68
XLOGP3: 1.08
WLOGP: 1.01

MLOGP:-2.37
Silicos ITLogP: 1.55
Consensus LogP:0.79

Water solubility
ESOL
LogS: -2.02
Solubility(mg/ml): 2.270000
Solubility(mol/l): 0.009460
Class: Soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.540000
Solubility(mol/l): 0.010600
Class: Very soluble

SilicosIT
LogS: -3.88
Solubility(mg/ml): 0.031300
Solubility(mol/l): 0.000130
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.55
83378182

[O-]C(=O)C[C@@H](c1nnc(o1)c1cccc(n1)C)[NH3+]
Physiochemical Properties
Formula: C11H12N4O3
Mol.Weight: 248.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 60.87
TPSA: 119.58

Lipophilicity
ILOGP: 1.28
XLOGP3: -3.08
WLOGP: -1.46

MLOGP:-3.99
Silicos ITLogP: 0.87
Consensus LogP:-1.27

Water solubility
ESOL
LogS: 0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.360000
Class: Highly soluble

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

SilicosIT
LogS: -2.87
Solubility(mg/ml): 0.333000
Solubility(mol/l): 0.001340
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.00
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: 3.32
34203375

[NH3+][C@@H](C(=O)NC1CCCCC1)CC(=O)N
Physiochemical Properties
Formula: C10H20N3O2
Mol.Weight: 214.28
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 57.94
TPSA: 99.83

Lipophilicity
ILOGP: 0.86
XLOGP3: -0.68
WLOGP: -1.08

MLOGP:-4.16
Silicos ITLogP: -0.12
Consensus LogP:-1.04

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

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

SilicosIT
LogS: -1.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.098200
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.32
74428112

[O-]C(=O)C[C@@H](C(=O)c1ccc2c(c1)CCCC2)N
Physiochemical Properties
Formula: C14H16NO3
Mol.Weight: 246.28
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 66.22
TPSA: 83.22

Lipophilicity
ILOGP: 1.41
XLOGP3: -0.67
WLOGP: 0.22

MLOGP:1.18
Silicos ITLogP: 2.27
Consensus LogP:0.88

Water solubility
ESOL
LogS: -0.93
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.118000
Class: Very soluble

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

SilicosIT
LogS: -2.93
Solubility(mg/ml): 0.290000
Solubility(mol/l): 0.001180
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.28
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
82612604

COc1ccc(cc1NC(=O)[C@@H]1CCC[NH2+]1)CC
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: 77.01
TPSA: 54.94

Lipophilicity
ILOGP: 2.94
XLOGP3: 1.99
WLOGP: 0.35

MLOGP:-2.28
Silicos ITLogP: 2.39
Consensus LogP:1.08

Water solubility
ESOL
LogS: -2.56
Solubility(mg/ml): 0.693000
Solubility(mol/l): 0.002780
Class: Soluble

Ali
LogS: -2.77
Solubility(mg/ml): 0.423000
Solubility(mol/l): 0.001700
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: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.41
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.52
83378180

[O-]C(=O)C[C@@H](c1nnc(o1)c1cccnc1C)[NH3+]
Physiochemical Properties
Formula: C11H12N4O3
Mol.Weight: 248.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 60.87
TPSA: 119.58

Lipophilicity
ILOGP: 1.25
XLOGP3: -3.11
WLOGP: -1.46

MLOGP:-3.99
Silicos ITLogP: 0.87
Consensus LogP:-1.29

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

Ali
LogS: 1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.87
Solubility(mg/ml): 0.333000
Solubility(mol/l): 0.001340
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.02
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: 3.31
74460660

[O-]C(=O)C[C@H](C(=O)c1ccc2c(c1)ncn2C)N
Physiochemical Properties
Formula: C12H12N3O3
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 63.34
TPSA: 101.04

Lipophilicity
ILOGP: 0.95
XLOGP3: -2.53
WLOGP: -0.78

MLOGP:-0.21
Silicos ITLogP: 0.36
Consensus LogP:-0.44

Water solubility
ESOL
LogS: 0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.320000
Class: Highly soluble

Ali
LogS: 0.95
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.960000
Class: Highly soluble

SilicosIT
LogS: -1.90
Solubility(mg/ml): 3.130000
Solubility(mol/l): 0.012700
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.60
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: 2.25
79496816

O=C(c1ccc2c(c1)n(C)cc2)Nc1n[nH]cn1
Physiochemical Properties
Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 67.35
TPSA: 75.60

Lipophilicity
ILOGP: 1.07
XLOGP3: 1.23
WLOGP: 1.36

MLOGP:0.75
Silicos ITLogP: 1.06
Consensus LogP:1.10

Water solubility
ESOL
LogS: -2.49
Solubility(mg/ml): 0.784000
Solubility(mol/l): 0.003250
Class: Soluble

Ali
LogS: -2.42
Solubility(mg/ml): 0.927000
Solubility(mol/l): 0.003840
Class: Soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.035300
Solubility(mol/l): 0.000146
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: -6.90
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.93
37623395

[NH3+]CC(=O)NCC(=O)Nc1ccc(cc1F)C
Physiochemical Properties
Formula: C11H15FN3O2
Mol.Weight: 240.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 62.26
TPSA: 85.84

Lipophilicity
ILOGP: 1.28
XLOGP3: 0.00
WLOGP: -0.34

MLOGP:-3.08
Silicos ITLogP: 0.97
Consensus LogP:-0.23

Water solubility
ESOL
LogS: -1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.063900
Class: Very soluble

Ali
LogS: -1.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.044300
Class: Very soluble

SilicosIT
LogS: -3.52
Solubility(mg/ml): 0.072200
Solubility(mol/l): 0.000301
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.77
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.84
95069052

Cc1ccc(nc1)[S@@](=O)C[C@@H]1CCCC[NH2+]1
Physiochemical Properties
Formula: C12H19N2OS
Mol.Weight: 239.36
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.58
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 71.21
TPSA: 65.78

Lipophilicity
ILOGP: 2.69
XLOGP3: 1.09
WLOGP: 1.10

MLOGP:-2.64
Silicos ITLogP: 1.73
Consensus LogP:0.79

Water solubility
ESOL
LogS: -2.09
Solubility(mg/ml): 1.940000
Solubility(mol/l): 0.008120
Class: Soluble

Ali
LogS: -2.06
Solubility(mg/ml): 2.070000
Solubility(mol/l): 0.008640
Class: Soluble

SilicosIT
LogS: -4.05
Solubility(mg/ml): 0.021300
Solubility(mol/l): 0.000089
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.99
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.39
83361768

[O-]C(=O)C[C@@H](c1nnc(o1)c1cncnc1)[NH3+]
Physiochemical Properties
Formula: C9H9N5O3
Mol.Weight: 235.20
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 1
MR: 53.70
TPSA: 132.47

Lipophilicity
ILOGP: 0.66
XLOGP3: -4.16
WLOGP: -2.37

MLOGP:-4.97
Silicos ITLogP: -0.10
Consensus LogP:-2.19

Water solubility
ESOL
LogS: 1.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.98
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.11
Solubility(mg/ml): 1.810000
Solubility(mol/l): 0.007690
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: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.21
83205546

[O-]C(=O)[C@@H]([NH3+])CC(=O)c1cc(OC)ccc1N
Physiochemical Properties
Formula: C11H14N2O4
Mol.Weight: 238.24
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 60.94
TPSA: 120.09

Lipophilicity
ILOGP: 1.10
XLOGP3: -2.21
WLOGP: -1.78

MLOGP:-4.03
Silicos ITLogP: 0.16
Consensus LogP:-1.35

Water solubility
ESOL
LogS: 0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.390000
Class: Highly soluble

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

SilicosIT
LogS: -1.59
Solubility(mg/ml): 6.120000
Solubility(mol/l): 0.025700
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: -9.32
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

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