ADME PROPERTIES of PDl1 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
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
76159882

[NH3+]C[C@@H](C(=O)[O-])Cc1cc(ccc1C)C(=[NH2+])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: 66.52
TPSA: 119.38

Lipophilicity
ILOGP: 0.65
XLOGP3: -2.18
WLOGP: -3.39

MLOGP:-2.39
Silicos ITLogP: 1.10
Consensus LogP:-1.24

Water solubility
ESOL
LogS: 0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.370000
Class: Highly soluble

Ali
LogS: 0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.600000
Class: Highly soluble

SilicosIT
LogS: -2.40
Solubility(mg/ml): 0.943000
Solubility(mol/l): 0.003990
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: -9.29
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.34
74462528

[O-]C(=O)C[C@@H](C(=O)c1cc(F)ccc1F)N
Physiochemical Properties
Formula: C10H8F2NO3
Mol.Weight: 228.17
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 48.70
TPSA: 83.22

Lipophilicity
ILOGP: 0.86
XLOGP3: -1.85
WLOGP: 0.46

MLOGP:1.30
Silicos ITLogP: 1.67
Consensus LogP:0.49

Water solubility
ESOL
LogS: -0.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.789000
Class: Very soluble

Ali
LogS: 0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.180000
Class: Highly soluble

SilicosIT
LogS: -2.38
Solubility(mg/ml): 0.951000
Solubility(mol/l): 0.004170
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.01
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
82538905

[O-]C(=O)C[C@@H](C(=O)Nc1ccccc1C)[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: 0.98
XLOGP3: -2.81
WLOGP: -1.51

MLOGP:-3.08
Silicos ITLogP: 0.52
Consensus LogP:-1.18

Water solubility
ESOL
LogS: 0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.030000
Class: Highly soluble

Ali
LogS: 1.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
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: -9.65
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: 2.07
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
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
37026846

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.70
13543771

[NH3+][C@H](C(=O)NC1CCCCC1)CC(=O)[O-]
Physiochemical Properties
Formula: C10H18N2O3
Mol.Weight: 214.26
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 54.87
TPSA: 96.87

Lipophilicity
ILOGP: 1.04
XLOGP3: -2.31
WLOGP: -1.81

MLOGP:-3.76
Silicos ITLogP: 0.12
Consensus LogP:-1.35

Water solubility
ESOL
LogS: 0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.140000
Class: Highly soluble

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

SilicosIT
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.161000
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.28
2452294

CCC(=O)NC(=[NH2+])Nc1nc2c(o1)cccc2
Physiochemical Properties
Formula: C11H13N4O2
Mol.Weight: 233.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 65.00
TPSA: 92.75

Lipophilicity
ILOGP: 1.53
XLOGP3: 1.99
WLOGP: -0.31

MLOGP:0.99
Silicos ITLogP: 0.98
Consensus LogP:1.04

Water solubility
ESOL
LogS: -2.60
Solubility(mg/ml): 0.584000
Solubility(mol/l): 0.002500
Class: Soluble

Ali
LogS: -3.56
Solubility(mg/ml): 0.063700
Solubility(mol/l): 0.000273
Class: Soluble

SilicosIT
LogS: -3.86
Solubility(mg/ml): 0.032300
Solubility(mol/l): 0.000138
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: -6.31
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.90
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
82540396

[O-]C(=O)C[C@H](C(=O)Nc1ccccc1F)[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: 0.88
XLOGP3: -2.63
WLOGP: -1.26

MLOGP:-2.96
Silicos ITLogP: 0.47
Consensus LogP:-1.10

Water solubility
ESOL
LogS: 0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.930000
Class: Highly soluble

Ali
LogS: 1.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
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: -9.55
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
74432852

COc1ccc(cc1C(=O)[C@H](CC(=O)[O-])N)C
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: 1.37
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: 2.29
82539365

[O-]C(=O)C[C@@H](C(=O)NCc1ccccn1)[NH3+]
Physiochemical Properties
Formula: C10H13N3O3
Mol.Weight: 223.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 55.23
TPSA: 109.76

Lipophilicity
ILOGP: 1.24
XLOGP3: -3.66
WLOGP: -2.70

MLOGP:-4.84
Silicos ITLogP: -0.13
Consensus LogP:-2.02

Water solubility
ESOL
LogS: 1.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.91
Solubility(mg/ml): 2.770000
Solubility(mol/l): 0.012400
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: -10.26
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
83366662

[O-]C(=O)C[C@@H](c1nnc(o1)Cn1cnnn1)[NH3+]
Physiochemical Properties
Formula: C7H9N7O3
Mol.Weight: 239.19
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 8
H-bond donors: 1
MR: 49.80
TPSA: 150.29

Lipophilicity
ILOGP: 0.63
XLOGP3: -4.83
WLOGP: -3.80

MLOGP:-4.96
Silicos ITLogP: -1.63
Consensus LogP:-2.92

Water solubility
ESOL
LogS: 1.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.294000
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: -11.19
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: 3.40
83289865

[O-]C(=O)C[C@H](c1nnc2n1CCCC2)[NH3+]
Physiochemical Properties
Formula: C9H14N4O2
Mol.Weight: 210.23
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 52.12
TPSA: 98.48

Lipophilicity
ILOGP: 0.63
XLOGP3: -3.71
WLOGP: -2.29

MLOGP:-4.20
Silicos ITLogP: -0.21
Consensus LogP:-1.96

Water solubility
ESOL
LogS: 1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.239000
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: -10.22
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: 3.12
83361773

[O-]C(=O)C[C@@H](c1nnc(o1)c1ncccn1)[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: 0.97
XLOGP3: -4.13
WLOGP: -2.37

MLOGP:-4.97
Silicos ITLogP: -0.10
Consensus LogP:-2.12

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

Ali
LogS: 1.95
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: -10.67
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: 3.12
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
76161388

[NH3+][C@@H](C(=O)[O-])Cc1nnc(n1C)c1ccccn1
Physiochemical Properties
Formula: C11H13N5O2
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 62.89
TPSA: 111.37

Lipophilicity
ILOGP: 0.81
XLOGP3: -3.24
WLOGP: -2.22

MLOGP:-4.39
Silicos ITLogP: -0.04
Consensus LogP:-1.82

Water solubility
ESOL
LogS: 0.48
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.020000
Class: Highly soluble

Ali
LogS: 1.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.04
Solubility(mg/ml): 2.230000
Solubility(mol/l): 0.009040
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: -10.11
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: 3.09
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
82548344

CCc1ccc(cc1)NC(=O)[C@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 63.94
TPSA: 96.87

Lipophilicity
ILOGP: 1.33
XLOGP3: -1.76
WLOGP: -1.25

MLOGP:-2.80
Silicos ITLogP: 0.91
Consensus LogP:-0.71

Water solubility
ESOL
LogS: -0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.868000
Class: Very soluble

Ali
LogS: 0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.740000
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: -8.99
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.08
75809622

[NH3+]C[C@@H]1Cc2[nH+]c([nH]c2c2c1c([nH]n2)C(=O)[O-])C
Physiochemical Properties
Formula: C11H14N5O2
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 4
MR: 63.64
TPSA: 126.38

Lipophilicity
ILOGP: 0.27
XLOGP3: -2.79
WLOGP: -2.23

MLOGP:-4.35
Silicos ITLogP: 1.26
Consensus LogP:-1.57

Water solubility
ESOL
LogS: 0.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.260000
Class: Highly soluble

Ali
LogS: 0.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.900000
Class: Highly soluble

SilicosIT
LogS: -2.72
Solubility(mg/ml): 0.469000
Solubility(mol/l): 0.001890
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.80
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.60
83355864

CC(=O)NCc1nnc(o1)[C@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C8H12N4O4
Mol.Weight: 228.21
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 6
H-bond donors: 2
MR: 50.25
TPSA: 135.79

Lipophilicity
ILOGP: 0.45
XLOGP3: -4.96
WLOGP: -3.35

MLOGP:-5.39
Silicos ITLogP: -0.69
Consensus LogP:-2.79

Water solubility
ESOL
LogS: 2.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.74
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.073300
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: -11.21
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: 3.25
74465145

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: 1.08
XLOGP3: -1.72
WLOGP: -0.35

MLOGP:0.48
Silicos ITLogP: 1.36
Consensus LogP:0.17

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
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
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
83322695

CN1CCn2c(C1)nnc2[C@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C9H15N5O2
Mol.Weight: 225.25
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 58.94
TPSA: 101.72

Lipophilicity
ILOGP: 1.05
XLOGP3: -4.85
WLOGP: -3.71

MLOGP:-5.00
Silicos ITLogP: -1.20
Consensus LogP:-2.74

Water solubility
ESOL
LogS: 1.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 3.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.857000
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: -11.12
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: 3.35
96327352

O=c1c2[nH]cnc2[nH]c2=[NH+][C@]([C@](n12)(C)O)(C)O
Physiochemical Properties
Formula: C9H12N5O3
Mol.Weight: 238.22
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.44
Rotatable bonds: 0
H-bond acceptors: 4
H-bond donors: 5
MR: 61.43
TPSA: 120.90

Lipophilicity
ILOGP: 0.11
XLOGP3: -1.58
WLOGP: -4.07

MLOGP:-1.46
Silicos ITLogP: 0.46
Consensus LogP:-1.31

Water solubility
ESOL
LogS: -0.71
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.193000
Class: Very soluble

Ali
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.354000
Class: Very soluble

SilicosIT
LogS: -1.46
Solubility(mg/ml): 8.260000
Solubility(mol/l): 0.034700
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: -8.87
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: 3.90
82539368

[O-]C(=O)C[C@@H](C(=O)NCc1cccnc1)[NH3+]
Physiochemical Properties
Formula: C10H13N3O3
Mol.Weight: 223.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 55.23
TPSA: 109.76

Lipophilicity
ILOGP: 0.84
XLOGP3: -3.69
WLOGP: -2.70

MLOGP:-4.84
Silicos ITLogP: -0.13
Consensus LogP:-2.10

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

Ali
LogS: 1.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.91
Solubility(mg/ml): 2.770000
Solubility(mol/l): 0.012400
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: -10.28
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: 2.06
35452483

[NH3+][C@H](c1nnc2n1ccnc2)Cc1c[nH]cn1
Physiochemical Properties
Formula: C10H12N7
Mol.Weight: 230.25
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 61.15
TPSA: 99.40

Lipophilicity
ILOGP: 0.51
XLOGP3: -0.84
WLOGP: -0.95

MLOGP:-5.17
Silicos ITLogP: 0.08
Consensus LogP:-1.27

Water solubility
ESOL
LogS: -1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.070800
Class: Very soluble

Ali
LogS: -0.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.171000
Class: Very soluble

SilicosIT
LogS: -2.80
Solubility(mg/ml): 0.367000
Solubility(mol/l): 0.001590
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.39
83014027

[O-]C(=O)C[C@H]([NH3+])c1noc2c1cc(C)cc2
Physiochemical Properties
Formula: C11H12N2O3
Mol.Weight: 220.22
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 57.35
TPSA: 93.80

Lipophilicity
ILOGP: 1.47
XLOGP3: -1.78
WLOGP: -0.77

MLOGP:-3.15
Silicos ITLogP: 1.36
Consensus LogP:-0.57

Water solubility
ESOL
LogS: -0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.499000
Class: Very soluble

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

SilicosIT
LogS: -2.78
Solubility(mg/ml): 0.368000
Solubility(mol/l): 0.001670
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.91
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.98
96327351

O=c1c2[nH]cnc2[nH]c2=[NH+][C@@]([C@](n12)(C)O)(C)O
Physiochemical Properties
Formula: C9H12N5O3
Mol.Weight: 238.22
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.44
Rotatable bonds: 0
H-bond acceptors: 4
H-bond donors: 5
MR: 61.43
TPSA: 120.90

Lipophilicity
ILOGP: -0.28
XLOGP3: -1.58
WLOGP: -4.07

MLOGP:-1.46
Silicos ITLogP: 0.46
Consensus LogP:-1.39

Water solubility
ESOL
LogS: -0.71
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.193000
Class: Very soluble

Ali
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.354000
Class: Very soluble

SilicosIT
LogS: -1.46
Solubility(mg/ml): 8.260000
Solubility(mol/l): 0.034700
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: -8.87
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: 3.90
44608383

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 4.14
57516025

[O-]C(=O)C[C@@H](COc1ccc(cc1C)C)[NH3+]
Physiochemical Properties
Formula: C12H17NO3
Mol.Weight: 223.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 61.08
TPSA: 77.00

Lipophilicity
ILOGP: 1.91
XLOGP3: -1.03
WLOGP: -0.57

MLOGP:-2.29
Silicos ITLogP: 1.79
Consensus LogP:-0.04

Water solubility
ESOL
LogS: -0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.300000
Class: Very soluble

Ali
LogS: -0.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.795000
Class: Very soluble

SilicosIT
LogS: -2.79
Solubility(mg/ml): 0.360000
Solubility(mol/l): 0.001610
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.39
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.46
37996521

NC(=O)C[C@@H](C(=O)N1CCCC[C@H]1C(=O)N)[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: 3
MR: 64.86
TPSA: 134.13

Lipophilicity
ILOGP: 0.83
XLOGP3: -2.24
WLOGP: -3.04

MLOGP:-5.47
Silicos ITLogP: -1.59
Consensus LogP:-2.30

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

Ali
LogS: -0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.905000
Class: Very soluble

SilicosIT
LogS: 0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.490000
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: -9.37
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: 2.77
82539364

[O-]C(=O)C[C@H](C(=O)NCc1ccccn1)[NH3+]
Physiochemical Properties
Formula: C10H13N3O3
Mol.Weight: 223.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 55.23
TPSA: 109.76

Lipophilicity
ILOGP: 0.78
XLOGP3: -3.66
WLOGP: -2.70

MLOGP:-4.84
Silicos ITLogP: -0.13
Consensus LogP:-2.11

Water solubility
ESOL
LogS: 1.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.91
Solubility(mg/ml): 2.770000
Solubility(mol/l): 0.012400
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: -10.26
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
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
83044298

[O-]C(=O)C[C@H]([NH3+])c1noc2c1cc(F)cc2
Physiochemical Properties
Formula: C10H9FN2O3
Mol.Weight: 224.19
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 52.34
TPSA: 93.80

Lipophilicity
ILOGP: 1.31
XLOGP3: -2.05
WLOGP: -0.51

MLOGP:-3.02
Silicos ITLogP: 1.30
Consensus LogP:-0.59

Water solubility
ESOL
LogS: -0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.697000
Class: Very soluble

Ali
LogS: 0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.040000
Class: Highly soluble

SilicosIT
LogS: -2.67
Solubility(mg/ml): 0.480000
Solubility(mol/l): 0.002140
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.12
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: 2.97
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
37008886

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

Lipophilicity
ILOGP: 2.06
XLOGP3: 0.02
WLOGP: -0.35

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.67
76135726

[O-]C(=O)[C@H](c1nnc(n1C)c1ccccn1)[NH3+]
Physiochemical Properties
Formula: C10H11N5O2
Mol.Weight: 233.23
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 58.08
TPSA: 111.37

Lipophilicity
ILOGP: -0.03
XLOGP3: -3.54
WLOGP: -2.41

MLOGP:-4.69
Silicos ITLogP: -0.39
Consensus LogP:-2.21

Water solubility
ESOL
LogS: 0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.610000
Class: Highly soluble

Ali
LogS: 1.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.64
Solubility(mg/ml): 5.340000
Solubility(mol/l): 0.022900
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: -10.24
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.11
83037547

[O-]C(=O)C[C@H](c1nsc2c1cccc2)[NH3+]
Physiochemical Properties
Formula: C10H10N2O2S
Mol.Weight: 222.26
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 57.99
TPSA: 108.90

Lipophilicity
ILOGP: 1.33
XLOGP3: -1.53
WLOGP: -0.61

MLOGP:-3.42
Silicos ITLogP: 2.12
Consensus LogP:-0.42

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

Ali
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.562000
Class: Very soluble

SilicosIT
LogS: -2.44
Solubility(mg/ml): 0.798000
Solubility(mol/l): 0.003590
Class: 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: 2.64
83360599

[O-]C(=O)C[C@@H](c1nnc(o1)c1ccccn1)[NH3+]
Physiochemical Properties
Formula: C10H10N4O3
Mol.Weight: 234.21
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 55.90
TPSA: 119.58

Lipophilicity
ILOGP: 0.92
XLOGP3: -3.79
WLOGP: -1.77

MLOGP:-4.28
Silicos ITLogP: 0.40
Consensus LogP:-1.70

Water solubility
ESOL
LogS: 0.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.600000
Class: Highly soluble

Ali
LogS: 1.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.49
Solubility(mg/ml): 0.765000
Solubility(mol/l): 0.003270
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.42
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.17
83367755

[O-]C(=O)C[C@H](C(=O)NCc1cccc(c1)F)[NH3+]
Physiochemical Properties
Formula: C11H13FN2O3
Mol.Weight: 240.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 57.39
TPSA: 96.87

Lipophilicity
ILOGP: 1.23
XLOGP3: -2.52
WLOGP: -1.54

MLOGP:-2.94
Silicos ITLogP: 0.84
Consensus LogP:-0.98

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.05
82547378

[O-]C(=O)C[C@@H](C(=O)N1CCc2c1cccc2)[NH3+]
Physiochemical Properties
Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 64.85
TPSA: 88.08

Lipophilicity
ILOGP: 1.16
XLOGP3: -2.34
WLOGP: -2.05

MLOGP:-3.19
Silicos ITLogP: 0.50
Consensus LogP:-1.18

Water solubility
ESOL
LogS: 0.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.530000
Class: Highly soluble

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

SilicosIT
LogS: -1.71
Solubility(mg/ml): 4.580000
Solubility(mol/l): 0.019500
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.39
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: 2.36
83037550

[O-]C(=O)C[C@@H](c1nsc2c1cccc2)[NH3+]
Physiochemical Properties
Formula: C10H10N2O2S
Mol.Weight: 222.26
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 57.99
TPSA: 108.90

Lipophilicity
ILOGP: 1.26
XLOGP3: -1.53
WLOGP: -0.61

MLOGP:-3.42
Silicos ITLogP: 2.12
Consensus LogP:-0.44

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

Ali
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.562000
Class: Very soluble

SilicosIT
LogS: -2.44
Solubility(mg/ml): 0.798000
Solubility(mol/l): 0.003590
Class: 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: 2.64
82538903

[O-]C(=O)C[C@H](C(=O)Nc1ccccc1C)[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: 1.01
XLOGP3: -2.81
WLOGP: -1.51

MLOGP:-3.08
Silicos ITLogP: 0.52
Consensus LogP:-1.17

Water solubility
ESOL
LogS: 0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.030000
Class: Highly soluble

Ali
LogS: 1.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
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: -9.65
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: 2.07
82931568

[O-]C(=O)C[C@@H](c1noc2c1cccc2)[NH3+]
Physiochemical Properties
Formula: C10H10N2O3
Mol.Weight: 206.20
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 52.38
TPSA: 93.80

Lipophilicity
ILOGP: 1.23
XLOGP3: -2.15
WLOGP: -1.07

MLOGP:-3.44
Silicos ITLogP: 0.87
Consensus LogP:-0.91

Water solubility
ESOL
LogS: -0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.977000
Class: Very soluble

Ali
LogS: 0.71
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.130000
Class: Highly soluble

SilicosIT
LogS: -2.39
Solubility(mg/ml): 0.842000
Solubility(mol/l): 0.004080
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.08
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: 2.89
83352351

[O-]C(=O)C[C@H]([NH3+])c1nnc(o1)c1c[nH]cn1
Physiochemical Properties
Formula: C8H9N5O3
Mol.Weight: 223.19
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 50.25
TPSA: 135.37

Lipophilicity
ILOGP: 0.02
XLOGP3: -4.27
WLOGP: -2.44

MLOGP:-5.24
Silicos ITLogP: 0.01
Consensus LogP:-2.39

Water solubility
ESOL
LogS: 1.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.70
Solubility(mg/ml): 4.480000
Solubility(mol/l): 0.020100
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: 3.32
44216863

[O-]C(=O)C[C@@H](c1ccc(cc1)c1ccccn1)[NH3+]
Physiochemical Properties
Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 68.05
TPSA: 80.66

Lipophilicity
ILOGP: 1.52
XLOGP3: -1.26
WLOGP: -0.15

MLOGP:-2.66
Silicos ITLogP: 2.05
Consensus LogP:-0.10

Water solubility
ESOL
LogS: -0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.167000
Class: Very soluble

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

SilicosIT
LogS: -4.02
Solubility(mg/ml): 0.023400
Solubility(mol/l): 0.000096
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.67
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
57534397

[O-]C(=O)C[C@@H](COc1ccc(cc1C)Cl)[NH3+]
Physiochemical Properties
Formula: C11H14ClNO3
Mol.Weight: 243.69
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 61.13
TPSA: 77.00

Lipophilicity
ILOGP: 1.91
XLOGP3: -0.77
WLOGP: -0.22

MLOGP:-2.02
Silicos ITLogP: 1.94
Consensus LogP:0.17

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

Ali
LogS: -0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.427000
Class: Very soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.233000
Solubility(mol/l): 0.000955
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.33
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44
83353835

[NH3+][C@H](c1nnc(o1)C1CCCC1)CC(=O)[O-]
Physiochemical Properties
Formula: C10H15N3O3
Mol.Weight: 225.24
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.70
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 54.75
TPSA: 106.69

Lipophilicity
ILOGP: 1.58
XLOGP3: -2.44
WLOGP: -1.17

MLOGP:-3.50
Silicos ITLogP: 0.77
Consensus LogP:-0.95

Water solubility
ESOL
LogS: 0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.150000
Class: Highly soluble

Ali
LogS: 0.74
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.500000
Class: Highly soluble

SilicosIT
LogS: -1.50
Solubility(mg/ml): 7.120000
Solubility(mol/l): 0.031600
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.41
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: 3.39
82548331

[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: 1.13
XLOGP3: -2.20
WLOGP: -1.20

MLOGP:-2.80
Silicos ITLogP: 1.04
Consensus LogP:-0.81

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
83289866

[O-]C(=O)C[C@@H](c1nnc2n1CCCC2)[NH3+]
Physiochemical Properties
Formula: C9H14N4O2
Mol.Weight: 210.23
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 52.12
TPSA: 98.48

Lipophilicity
ILOGP: 0.80
XLOGP3: -3.71
WLOGP: -2.29

MLOGP:-4.20
Silicos ITLogP: -0.21
Consensus LogP:-1.92

Water solubility
ESOL
LogS: 1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.239000
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: -10.22
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: 3.12
83380023

[O-]C(=O)C[C@@H](c1nnc(o1)c1cnc(cn1)C)[NH3+]
Physiochemical Properties
Formula: C10H11N5O3
Mol.Weight: 249.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 7
H-bond donors: 1
MR: 58.66
TPSA: 132.47

Lipophilicity
ILOGP: 0.95
XLOGP3: -4.15
WLOGP: -2.07

MLOGP:-5.07
Silicos ITLogP: 0.36
Consensus LogP:-1.99

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

Ali
LogS: 1.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.50
Solubility(mg/ml): 0.788000
Solubility(mol/l): 0.003160
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: -10.77
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: 3.45
83297373

[O-]C(=O)C[C@@H](c1nnc2n1CCOC2)[NH3+]
Physiochemical Properties
Formula: C8H12N4O3
Mol.Weight: 212.21
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.62
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 48.40
TPSA: 107.71

Lipophilicity
ILOGP: 0.21
XLOGP3: -5.03
WLOGP: -3.24

MLOGP:-5.32
Silicos ITLogP: -0.77
Consensus LogP:-2.83

Water solubility
ESOL
LogS: 1.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 3.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.826000
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: -11.17
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: 3.26
83044296

[O-]C(=O)C[C@@H]([NH3+])c1noc2c1cc(F)cc2
Physiochemical Properties
Formula: C10H9FN2O3
Mol.Weight: 224.19
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 52.34
TPSA: 93.80

Lipophilicity
ILOGP: 1.02
XLOGP3: -2.05
WLOGP: -0.51

MLOGP:-3.02
Silicos ITLogP: 1.30
Consensus LogP:-0.65

Water solubility
ESOL
LogS: -0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.697000
Class: Very soluble

Ali
LogS: 0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.040000
Class: Highly soluble

SilicosIT
LogS: -2.67
Solubility(mg/ml): 0.480000
Solubility(mol/l): 0.002140
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.12
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: 2.97
74432436

N[C@H](C(=O)c1ccc(cc1)C(C)(C)C)CC(=O)[O-]
Physiochemical Properties
Formula: C14H18NO3
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 68.06
TPSA: 83.22

Lipophilicity
ILOGP: 1.77
XLOGP3: -0.38
WLOGP: 0.63

MLOGP:1.58
Silicos ITLogP: 2.13
Consensus LogP:1.14

Water solubility
ESOL
LogS: -1.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.087800
Class: Very soluble

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

SilicosIT
LogS: -3.03
Solubility(mg/ml): 0.232000
Solubility(mol/l): 0.000933
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.08
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.14
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
19583674

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.94
36427680

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

Lipophilicity
ILOGP: 0.58
XLOGP3: -2.54
WLOGP: -4.03

MLOGP:-6.95
Silicos ITLogP: -4.15
Consensus LogP:-3.42

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 4.14
75450133

[O-]C(=O)C[C@@H](c1ccc2c(c1)CCN2C(=O)C)[NH3+]
Physiochemical Properties
Formula: C13H16N2O3
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 69.82
TPSA: 88.08

Lipophilicity
ILOGP: 1.52
XLOGP3: -2.57
WLOGP: -1.69

MLOGP:-2.92
Silicos ITLogP: 1.01
Consensus LogP:-0.93

Water solubility
ESOL
LogS: 0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.810000
Class: Highly soluble

Ali
LogS: 1.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.64
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: 2.37
82530083

[NH3+][C@H](C(=O)NC(C)(C)C)CC(=O)[O-]
Physiochemical Properties
Formula: C8H16N2O3
Mol.Weight: 188.22
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 47.40
TPSA: 96.87

Lipophilicity
ILOGP: 1.14
XLOGP3: -3.13
WLOGP: -2.35

MLOGP:-3.99
Silicos ITLogP: -0.55
Consensus LogP:-1.78

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

Ali
LogS: 1.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.56
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.275000
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: -9.67
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: 2.02
96895657

COc1ccc2c(c1)nc(cc2)[C@@H](CC(=O)[O-])[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: 1.80
XLOGP3: -1.69
WLOGP: -0.66

MLOGP:-3.18
Silicos ITLogP: 1.51
Consensus LogP:-0.44

Water solubility
ESOL
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.355000
Class: Very soluble

Ali
LogS: 0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.060000
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: -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: 2.33
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
74461516

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: 1.21
XLOGP3: -1.93
WLOGP: -0.60

MLOGP:0.48
Silicos ITLogP: 0.46
Consensus LogP:-0.07

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
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
75450148

[O-]C(=O)C[C@@H](c1ccc(cc1)NC(=O)C1CC1)[NH3+]
Physiochemical Properties
Formula: C13H16N2O3
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 66.63
TPSA: 96.87

Lipophilicity
ILOGP: 0.31
XLOGP3: -2.34
WLOGP: -1.12

MLOGP:-2.92
Silicos ITLogP: 1.07
Consensus LogP:-1.00

Water solubility
ESOL
LogS: 0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.750000
Class: Highly soluble

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

SilicosIT
LogS: -2.47
Solubility(mg/ml): 0.839000
Solubility(mol/l): 0.003380
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.48
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: 1.98
83320832

[NH3+][C@@H](c1c[nH]nc1C1CCCC1)CC(=O)[O-]
Physiochemical Properties
Formula: C11H17N3O2
Mol.Weight: 223.27
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 59.04
TPSA: 96.45

Lipophilicity
ILOGP: 0.95
XLOGP3: -2.02
WLOGP: -0.83

MLOGP:-3.20
Silicos ITLogP: 1.43
Consensus LogP:-0.74

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

Ali
LogS: 0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.310000
Class: Highly soluble

SilicosIT
LogS: -1.87
Solubility(mg/ml): 3.030000
Solubility(mol/l): 0.013600
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.10
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.92
36374560

[NH3+][C@H](C(=O)c1ccccc1)CC(=O)[O-]
Physiochemical Properties
Formula: C10H11NO3
Mol.Weight: 193.20
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 50.05
TPSA: 84.84

Lipophilicity
ILOGP: 0.88
XLOGP3: -2.05
WLOGP: -1.38

MLOGP:-3.22
Silicos ITLogP: 0.78
Consensus LogP:-1.00

Water solubility
ESOL
LogS: 0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.590000
Class: Highly soluble

Ali
LogS: 0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.230000
Class: Highly soluble

SilicosIT
LogS: -1.82
Solubility(mg/ml): 2.940000
Solubility(mol/l): 0.015200
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.93
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.74
82966991

[O-]C(=O)C[C@H]([NH3+])c1nnc2n1CCS2
Physiochemical Properties
Formula: C7H10N4O2S
Mol.Weight: 214.24
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.57
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 49.27
TPSA: 123.78

Lipophilicity
ILOGP: 0.72
XLOGP3: -3.88
WLOGP: -2.52

MLOGP:-4.59
Silicos ITLogP: -0.42
Consensus LogP:-2.14

Water solubility
ESOL
LogS: 1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.668000
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: -10.36
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.23
83126586

[O-]C(=O)C[C@@H]([NH3+])c1nsc2c1cc(C)cc2
Physiochemical Properties
Formula: C11H12N2O2S
Mol.Weight: 236.29
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 62.96
TPSA: 108.90

Lipophilicity
ILOGP: 1.52
XLOGP3: -1.17
WLOGP: -0.30

MLOGP:-3.13
Silicos ITLogP: 2.60
Consensus LogP:-0.09

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

Ali
LogS: -0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.238000
Class: Very soluble

SilicosIT
LogS: -2.83
Solubility(mg/ml): 0.348000
Solubility(mol/l): 0.001470
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.57
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.77
83107066

COc1ccc2c(c1)cc(o2)[C@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H13NO4
Mol.Weight: 235.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 61.08
TPSA: 90.14

Lipophilicity
ILOGP: 1.53
XLOGP3: -1.56
WLOGP: -0.46

MLOGP:-3.41
Silicos ITLogP: 1.43
Consensus LogP:-0.49

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

Ali
LogS: 0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.500000
Class: Highly soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.303000
Solubility(mol/l): 0.001290
Class: 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: 2.81
36427679

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

Lipophilicity
ILOGP: 0.08
XLOGP3: -2.54
WLOGP: -4.03

MLOGP:-6.95
Silicos ITLogP: -4.15
Consensus LogP:-3.52

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 4.14
83330454

[O-]C(=O)C[C@H](c1ccc2c(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: 1.20
XLOGP3: -2.02
WLOGP: -0.96

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

Water solubility
ESOL
LogS: -0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.569000
Class: Very soluble

Ali
LogS: 0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.670000
Class: Highly 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: -9.15
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
83378137

[O-]C(=O)C[C@@H](c1nnc(o1)Cc1cccnc1)[NH3+]
Physiochemical Properties
Formula: C11H12N4O3
Mol.Weight: 248.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 1
MR: 59.92
TPSA: 119.58

Lipophilicity
ILOGP: 1.15
XLOGP3: -3.22
WLOGP: -1.85

MLOGP:-4.26
Silicos ITLogP: 0.74
Consensus LogP:-1.49

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

Ali
LogS: 1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.320000
Solubility(mol/l): 0.001290
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: -10.10
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.05
37769608

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: 0.31
XLOGP3: -1.30
WLOGP: -1.20

MLOGP:-4.57
Silicos ITLogP: -0.09
Consensus LogP:-1.37

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
77334154

[NH3+][C@H](c1cc(n(c1C)C1CC1)C)CC(=O)[O-]
Physiochemical Properties
Formula: C12H18N2O2
Mol.Weight: 222.28
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.58
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 61.50
TPSA: 72.70

Lipophilicity
ILOGP: 1.84
XLOGP3: -1.97
WLOGP: -0.52

MLOGP:-2.90
Silicos ITLogP: 1.39
Consensus LogP:-0.43

Water solubility
ESOL
LogS: 0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.140000
Class: Highly soluble

Ali
LogS: 0.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.250000
Class: Highly soluble

SilicosIT
LogS: -1.63
Solubility(mg/ml): 5.190000
Solubility(mol/l): 0.023300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.05
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.74
76136269

OC[C@H](c1nccn1c1ccccc1C(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 63.48
TPSA: 105.82

Lipophilicity
ILOGP: 1.08
XLOGP3: -2.84
WLOGP: -1.81

MLOGP:-3.86
Silicos ITLogP: 0.05
Consensus LogP:-1.48

Water solubility
ESOL
LogS: 0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.690000
Class: Highly soluble

Ali
LogS: 1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.83
Solubility(mg/ml): 3.690000
Solubility(mol/l): 0.014900
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.82
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.75
83009650

[O-]C(=O)C[C@H](c1cnc2n1ccc(c2)C)[NH3+]
Physiochemical Properties
Formula: C11H13N3O2
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 58.53
TPSA: 85.07

Lipophilicity
ILOGP: 1.18
XLOGP3: -1.73
WLOGP: -1.26

MLOGP:-3.55
Silicos ITLogP: 0.40
Consensus LogP:-0.99

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

Ali
LogS: 0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.870000
Class: Highly soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.87
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.68
82540398

[O-]C(=O)C[C@@H](C(=O)Nc1ccccc1F)[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: 1.27
XLOGP3: -2.63
WLOGP: -1.26

MLOGP:-2.96
Silicos ITLogP: 0.47
Consensus LogP:-1.02

Water solubility
ESOL
LogS: 0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.930000
Class: Highly soluble

Ali
LogS: 1.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
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: -9.55
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
83107076

COc1cccc2c1oc(c2)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H13NO4
Mol.Weight: 235.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 61.08
TPSA: 90.14

Lipophilicity
ILOGP: 1.36
XLOGP3: -1.56
WLOGP: -0.46

MLOGP:-3.41
Silicos ITLogP: 1.43
Consensus LogP:-0.53

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

Ali
LogS: 0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.500000
Class: Highly soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.303000
Solubility(mol/l): 0.001290
Class: 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: 2.90
82931649

[O-]C(=O)C[C@@H](c1onc2c1cccc2)[NH3+]
Physiochemical Properties
Formula: C10H10N2O3
Mol.Weight: 206.20
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 52.38
TPSA: 93.80

Lipophilicity
ILOGP: 1.12
XLOGP3: -2.15
WLOGP: -1.07

MLOGP:-3.44
Silicos ITLogP: 0.87
Consensus LogP:-0.93

Water solubility
ESOL
LogS: -0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.977000
Class: Very soluble

Ali
LogS: 0.71
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.130000
Class: Highly soluble

SilicosIT
LogS: -2.39
Solubility(mg/ml): 0.842000
Solubility(mol/l): 0.004080
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.08
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: 2.87
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
44216176

[O-]C(=O)C[C@H](c1ccc2c(n1)c(O)ccc2)[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: 1.40
XLOGP3: -1.92
WLOGP: -0.96

MLOGP:-3.45
Silicos ITLogP: 0.99
Consensus LogP:-0.79

Water solubility
ESOL
LogS: -0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.493000
Class: Very soluble

Ali
LogS: 0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.100000
Class: Highly 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: -9.08
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
83335324

[O-]C(=O)C[C@@H](c1ccc([nH+]c1)N1CCCC1)[NH3+]
Physiochemical Properties
Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 68.15
TPSA: 85.15

Lipophilicity
ILOGP: 1.37
XLOGP3: -2.09
WLOGP: -2.18

MLOGP:-3.10
Silicos ITLogP: 0.81
Consensus LogP:-1.04

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

Ali
LogS: 0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.750000
Class: Highly soluble

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.680000
Solubility(mol/l): 0.011300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.23
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: 2.64
3767918

CCCC(=O)NC(=[NH2+])Nc1nc2c(o1)cccc2
Physiochemical Properties
Formula: C12H15N4O2
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 69.80
TPSA: 92.75

Lipophilicity
ILOGP: 2.47
XLOGP3: 2.35
WLOGP: 0.08

MLOGP:1.27
Silicos ITLogP: 1.34
Consensus LogP:1.50

Water solubility
ESOL
LogS: -2.83
Solubility(mg/ml): 0.368000
Solubility(mol/l): 0.001490
Class: Soluble

Ali
LogS: -3.94
Solubility(mg/ml): 0.028600
Solubility(mol/l): 0.000115
Class: Soluble

SilicosIT
LogS: -4.26
Solubility(mg/ml): 0.013500
Solubility(mol/l): 0.000055
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.14
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.98
83380508

[O-]C(=O)C[C@@H](c1nnc(o1)[C@@H]1C[C@H]2C[C@@H]1C=C2)[NH3+]
Physiochemical Properties
Formula: C12H15N3O3
Mol.Weight: 249.27
Heavy atoms: 18
Aromatic heavy atoms:5
Fraction Csp3: 0.58
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 61.78
TPSA: 106.69

Lipophilicity
ILOGP: 1.56
XLOGP3: -2.60
WLOGP: -1.15

MLOGP:-3.01
Silicos ITLogP: 0.44
Consensus LogP:-0.95

Water solubility
ESOL
LogS: 0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.050000
Class: Highly soluble

Ali
LogS: 0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.060000
Class: Highly soluble

SilicosIT
LogS: -1.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.076000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.67
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: 5.12
77365777

[O-]C(=O)C[C@](c1ccc2c(c1)nc([nH]2)C)([NH3+])C
Physiochemical Properties
Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 64.12
TPSA: 96.45

Lipophilicity
ILOGP: 0.90
XLOGP3: -1.81
WLOGP: -0.64

MLOGP:-3.00
Silicos ITLogP: 1.70
Consensus LogP:-0.57

Water solubility
ESOL
LogS: -0.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.457000
Class: Very soluble

Ali
LogS: 0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.000000
Class: Highly soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.161000
Solubility(mol/l): 0.000690
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.01
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
83330442

[O-]C(=O)C[C@H](c1cnc2c(c1)cccc2O)[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: 1.38
XLOGP3: -2.06
WLOGP: -0.96

MLOGP:-3.45
Silicos ITLogP: 0.99
Consensus LogP:-0.82

Water solubility
ESOL
LogS: -0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.603000
Class: Very soluble

Ali
LogS: 0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.940000
Class: Highly 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: -9.18
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: 2.20
34242101

N[C@H](C(=O)OC(C)C)CC(=O)[O-]
Physiochemical Properties
Formula: C7H12NO4
Mol.Weight: 174.17
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 39.58
TPSA: 92.45

Lipophilicity
ILOGP: 1.13
XLOGP3: -2.74
WLOGP: -1.59

MLOGP:-0.23
Silicos ITLogP: -0.47
Consensus LogP:-0.78

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

Ali
LogS: 1.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.390000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.31
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
82549114

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: 0.82
XLOGP3: -2.59
WLOGP: -1.81

MLOGP:-3.62
Silicos ITLogP: 0.09
Consensus LogP:-1.42

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
35694783

O=C1NCCN1CC[NH2+][C@@H](c1ccccn1)C
Physiochemical Properties
Formula: C12H19N4O
Mol.Weight: 235.31
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 74.11
TPSA: 61.84

Lipophilicity
ILOGP: 2.04
XLOGP3: -0.24
WLOGP: -1.35

MLOGP:-3.37
Silicos ITLogP: 0.94
Consensus LogP:-0.40

Water solubility
ESOL
LogS: -1.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.083400
Class: Very soluble

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

SilicosIT
LogS: -3.44
Solubility(mg/ml): 0.086200
Solubility(mol/l): 0.000366
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.59
40831962

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

Lipophilicity
ILOGP: 2.50
XLOGP3: 1.51
WLOGP: 0.24

MLOGP:-2.53
Silicos ITLogP: 1.06
Consensus LogP:0.56

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

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

SilicosIT
LogS: -2.96
Solubility(mg/ml): 0.258000
Solubility(mol/l): 0.001090
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44
82548333

[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: 1.20
XLOGP3: -2.19
WLOGP: -1.20

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

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
83333667

[O-]C(=O)C[C@H](c1ccc2c(n1)cc(cc2)F)[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: 1.57
XLOGP3: -1.56
WLOGP: -0.11

MLOGP:-2.48
Silicos ITLogP: 1.89
Consensus LogP:-0.14

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

Ali
LogS: 0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.360000
Class: Highly 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: -8.84
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
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
83009653

[O-]C(=O)C[C@@H](c1cnc2n1ccc(c2)C)[NH3+]
Physiochemical Properties
Formula: C11H13N3O2
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 58.53
TPSA: 85.07

Lipophilicity
ILOGP: 1.45
XLOGP3: -1.73
WLOGP: -1.26

MLOGP:-3.55
Silicos ITLogP: 0.40
Consensus LogP:-0.94

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

Ali
LogS: 0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.870000
Class: Highly soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.87
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.68
82535192

[O-]C(=O)C[C@@H](C(=O)NC[C@@H]1CCCO1)[NH3+]
Physiochemical Properties
Formula: C9H16N2O4
Mol.Weight: 216.23
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.78
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 51.14
TPSA: 106.10

Lipophilicity
ILOGP: 1.43
XLOGP3: -3.71
WLOGP: -2.97

MLOGP:-4.87
Silicos ITLogP: -0.36
Consensus LogP:-2.10

Water solubility
ESOL
LogS: 1.55
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.417000
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: -10.25
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.73
83359417

[O-]C(=O)C[C@@H](c1nnc(o1)c1ccccc1)[NH3+]
Physiochemical Properties
Formula: C11H11N3O3
Mol.Weight: 233.22
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 58.11
TPSA: 106.69

Lipophilicity
ILOGP: 1.35
XLOGP3: -2.44
WLOGP: -1.16

MLOGP:-3.19
Silicos ITLogP: 0.91
Consensus LogP:-0.91

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

Ali
LogS: 0.74
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.500000
Class: Highly soluble

SilicosIT
LogS: -2.86
Solubility(mg/ml): 0.323000
Solubility(mol/l): 0.001380
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.46
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: 3.18
83367776

[O-]C(=O)C[C@@H](c1nnc(o1)c1nccs1)[NH3+]
Physiochemical Properties
Formula: C8H8N4O3S
Mol.Weight: 240.24
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 53.78
TPSA: 147.82

Lipophilicity
ILOGP: 1.18
XLOGP3: -3.38
WLOGP: -1.71

MLOGP:-4.86
Silicos ITLogP: 1.12
Consensus LogP:-1.53

Water solubility
ESOL
LogS: 0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.990000
Class: Highly soluble

Ali
LogS: 0.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.110000
Class: Highly soluble

SilicosIT
LogS: -1.75
Solubility(mg/ml): 4.220000
Solubility(mol/l): 0.017600
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: -10.17
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
82546857

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: 1.26
XLOGP3: -3.09
WLOGP: -1.94

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

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
72386532

Nc1ccc(cn1)c1cnc(cn1)[C@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C13H16N5
Mol.Weight: 242.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.31
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 74.62
TPSA: 81.30

Lipophilicity
ILOGP: 1.69
XLOGP3: -0.05
WLOGP: -0.18

MLOGP:-3.81
Silicos ITLogP: 1.66
Consensus LogP:-0.14

Water solubility
ESOL
LogS: -1.67
Solubility(mg/ml): 5.160000
Solubility(mol/l): 0.021300
Class: Very soluble

Ali
LogS: -1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.062100
Class: Very soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.010200
Solubility(mol/l): 0.000042
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: -7.81
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.20
83333665

[O-]C(=O)C[C@H](c1ccc2c(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: 1.39
XLOGP3: -1.56
WLOGP: -0.11

MLOGP:-2.48
Silicos ITLogP: 1.89
Consensus LogP:-0.17

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

Ali
LogS: 0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.360000
Class: Highly 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: -8.84
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18
37027674

O=C([C@H]([NH3+])C)Nc1ccccc1n1cncn1
Physiochemical Properties
Formula: C11H14N5O
Mol.Weight: 232.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 64.44
TPSA: 87.45

Lipophilicity
ILOGP: 1.69
XLOGP3: 0.33
WLOGP: -0.35

MLOGP:-3.33
Silicos ITLogP: -0.17
Consensus LogP:-0.37

Water solubility
ESOL
LogS: -1.70
Solubility(mg/ml): 4.610000
Solubility(mol/l): 0.019800
Class: Very soluble

Ali
LogS: -1.73
Solubility(mg/ml): 4.320000
Solubility(mol/l): 0.018600
Class: Very soluble

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
95072981

N#Cc1cccnc1[S@@](=O)[C@H]1C[NH2+]CC1
Physiochemical Properties
Formula: C10H12N3OS
Mol.Weight: 222.29
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 61.35
TPSA: 89.57

Lipophilicity
ILOGP: 1.33
XLOGP3: -0.30
WLOGP: -0.12

MLOGP:-4.15
Silicos ITLogP: 0.65
Consensus LogP:-0.52

Water solubility
ESOL
LogS: -1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.064100
Class: Very soluble

Ali
LogS: -1.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.075700
Class: Very soluble

SilicosIT
LogS: -3.07
Solubility(mg/ml): 0.191000
Solubility(mol/l): 0.000857
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.31
82931724

[O-]C(=O)C[C@@H]([NH3+])c1cnc2n1cccn2
Physiochemical Properties
Formula: C9H10N4O2
Mol.Weight: 206.20
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 51.36
TPSA: 97.96

Lipophilicity
ILOGP: 1.08
XLOGP3: -2.74
WLOGP: -2.17

MLOGP:-4.29
Silicos ITLogP: -0.59
Consensus LogP:-1.74

Water solubility
ESOL
LogS: 0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.300000
Class: Highly soluble

Ali
LogS: 1.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.064900
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.50
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: 2.64
83366802

[O-]C(=O)C[C@@H](c1nnc(o1)c1cccs1)[NH3+]
Physiochemical Properties
Formula: C9H9N3O3S
Mol.Weight: 239.25
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 55.99
TPSA: 134.93

Lipophilicity
ILOGP: 1.27
XLOGP3: -2.73
WLOGP: -1.10

MLOGP:-3.74
Silicos ITLogP: 1.60
Consensus LogP:-0.94

Water solubility
ESOL
LogS: 0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.580000
Class: Highly soluble

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

SilicosIT
LogS: -2.13
Solubility(mg/ml): 1.780000
Solubility(mol/l): 0.007450
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: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.38
76161385

[NH3+][C@@H](C(=O)[O-])Cc1nnc(n1C)c1cccnc1
Physiochemical Properties
Formula: C11H13N5O2
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 62.89
TPSA: 111.37

Lipophilicity
ILOGP: 0.72
XLOGP3: -3.28
WLOGP: -2.22

MLOGP:-4.39
Silicos ITLogP: -0.04
Consensus LogP:-1.84

Water solubility
ESOL
LogS: 0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.200000
Class: Highly soluble

Ali
LogS: 1.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.04
Solubility(mg/ml): 2.230000
Solubility(mol/l): 0.009040
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: -10.14
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: 3.07
76168346

[O-]C(=O)c1cnn(c1C[C@@H]1CN(C)CC[NH2+]1)C
Physiochemical Properties
Formula: C11H18N4O2
Mol.Weight: 238.29
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 69.88
TPSA: 77.80

Lipophilicity
ILOGP: 1.70
XLOGP3: -2.78
WLOGP: -3.56

MLOGP:-3.75
Silicos ITLogP: -0.15
Consensus LogP:-1.71

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

Ali
LogS: 1.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.057900
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: -9.73
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: 2.97
83129107

[O-]C(=O)C[C@H](c1cc2c(s1)c(O)ccc2)[NH3+]
Physiochemical Properties
Formula: C11H11NO3S
Mol.Weight: 237.27
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 62.22
TPSA: 116.24

Lipophilicity
ILOGP: 1.53
XLOGP3: -1.27
WLOGP: -0.29

MLOGP:-2.86
Silicos ITLogP: 2.17
Consensus LogP:-0.15

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

Ali
LogS: -0.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.212000
Class: Very soluble

SilicosIT
LogS: -2.24
Solubility(mg/ml): 1.360000
Solubility(mol/l): 0.005710
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.65
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.81
83300933

[O-]C(=O)C[C@@H](c1ncnc2c1cccc2)[NH3+]
Physiochemical Properties
Formula: C11H11N3O2
Mol.Weight: 217.22
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 57.91
TPSA: 93.55

Lipophilicity
ILOGP: 1.08
XLOGP3: -2.31
WLOGP: -1.27

MLOGP:-3.59
Silicos ITLogP: 0.94
Consensus LogP:-1.03

Water solubility
ESOL
LogS: 0.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.010000
Class: Highly soluble

Ali
LogS: 0.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.610000
Class: Highly soluble

SilicosIT
LogS: -2.80
Solubility(mg/ml): 0.341000
Solubility(mol/l): 0.001570
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.27
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
76135693

N#Cc1ccccc1n1ccnc1[C@H](C(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H10N4O2
Mol.Weight: 242.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 61.85
TPSA: 109.38

Lipophilicity
ILOGP: 1.16
XLOGP3: -2.20
WLOGP: -1.55

MLOGP:-4.20
Silicos ITLogP: 0.17
Consensus LogP:-1.32

Water solubility
ESOL
LogS: -0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.616000
Class: Very soluble

Ali
LogS: 0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.720000
Class: Highly soluble

SilicosIT
LogS: -2.08
Solubility(mg/ml): 2.000000
Solubility(mol/l): 0.008260
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.34
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: 2.68
8700672

[O-]C(=O)[C@H]([C@H](c1ccc2c(c1)cccc2)[NH3+])O
Physiochemical Properties
Formula: C13H13NO3
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 63.48
TPSA: 88.00

Lipophilicity
ILOGP: 0.71
XLOGP3: -1.27
WLOGP: -1.09

MLOGP:-2.49
Silicos ITLogP: 1.23
Consensus LogP:-0.58

Water solubility
ESOL
LogS: -0.71
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.195000
Class: Very soluble

Ali
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.829000
Class: Very soluble

SilicosIT
LogS: -2.62
Solubility(mg/ml): 0.559000
Solubility(mol/l): 0.002420
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
83320752

[NH3+]C[C@H](c1cccc(n1)N(C)C)CC(=O)[O-]
Physiochemical Properties
Formula: C11H17N3O2
Mol.Weight: 223.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 61.63
TPSA: 83.90

Lipophilicity
ILOGP: 1.57
XLOGP3: -2.33
WLOGP: -1.39

MLOGP:-3.39
Silicos ITLogP: 0.36
Consensus LogP:-1.03

Water solubility
ESOL
LogS: 0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.980000
Class: Highly soluble

Ali
LogS: 1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.02
Solubility(mg/ml): 2.150000
Solubility(mol/l): 0.009640
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.32
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.63
83352451

[NH3+][C@H](c1nnc(o1)C1CC=CC1)CC(=O)[O-]
Physiochemical Properties
Formula: C10H13N3O3
Mol.Weight: 223.23
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 54.28
TPSA: 106.69

Lipophilicity
ILOGP: 1.24
XLOGP3: -2.86
WLOGP: -1.40

MLOGP:-3.58
Silicos ITLogP: 0.37
Consensus LogP:-1.25

Water solubility
ESOL
LogS: 0.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.080000
Class: Highly soluble

Ali
LogS: 1.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.093100
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.69
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: 3.85
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
83132980

[O-]C(=O)C[C@H](c1cc2c(s1)c(F)ccc2)[NH3+]
Physiochemical Properties
Formula: C11H10FNO2S
Mol.Weight: 239.27
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 60.16
TPSA: 96.01

Lipophilicity
ILOGP: 1.84
XLOGP3: -0.81
WLOGP: 0.56

MLOGP:-1.87
Silicos ITLogP: 3.07
Consensus LogP:0.56

Water solubility
ESOL
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.093000
Class: Very soluble

Ali
LogS: -0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.188000
Class: Very soluble

SilicosIT
LogS: -3.10
Solubility(mg/ml): 0.192000
Solubility(mol/l): 0.000802
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.33
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.84
82540402

[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: 0.75
XLOGP3: -2.46
WLOGP: -1.26

MLOGP:-2.96
Silicos ITLogP: 0.47
Consensus LogP:-1.09

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
37023495

O=C([C@H]([NH3+])C)Nc1ccccc1Cn1cccn1
Physiochemical Properties
Formula: C13H17N4O
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 71.06
TPSA: 74.56

Lipophilicity
ILOGP: 1.93
XLOGP3: 0.50
WLOGP: 0.31

MLOGP:-3.04
Silicos ITLogP: 0.72
Consensus LogP:0.08

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: 2.55
82553978

[O-]C(=O)C[C@@H](C(=O)N1CCc2c(C1)cccc2)[NH3+]
Physiochemical Properties
Formula: C13H16N2O3
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 69.10
TPSA: 88.08

Lipophilicity
ILOGP: 1.45
XLOGP3: -2.41
WLOGP: -2.21

MLOGP:-3.19
Silicos ITLogP: 0.76
Consensus LogP:-1.12

Water solubility
ESOL
LogS: 0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.430000
Class: Highly soluble

Ali
LogS: 1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.99
Solubility(mg/ml): 2.560000
Solubility(mol/l): 0.010300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.53
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: 2.38
83376422

[O-]C(=O)C[C@@H](c1nnc(o1)c1cccc(c1)C)[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: 1.78
XLOGP3: -2.08
WLOGP: -0.86

MLOGP:-2.91
Silicos ITLogP: 1.40
Consensus LogP:-0.53

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: 3.35
44196968

COc1ccc(cc1F)[C@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C10H12FNO3
Mol.Weight: 213.21
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 51.27
TPSA: 77.00

Lipophilicity
ILOGP: 1.44
XLOGP3: -1.90
WLOGP: -0.65

MLOGP:-2.45
Silicos ITLogP: 1.35
Consensus LogP:-0.44

Water solubility
ESOL
LogS: 0.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.010000
Class: Highly soluble

Ali
LogS: 0.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.360000
Class: Highly soluble

SilicosIT
LogS: -2.28
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.005260
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.95
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01
77340833

CCOc1ccc(cc1F)[C@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C11H14FNO3
Mol.Weight: 227.23
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 56.07
TPSA: 77.00

Lipophilicity
ILOGP: 1.93
XLOGP3: -1.53
WLOGP: -0.26

MLOGP:-2.16
Silicos ITLogP: 1.72
Consensus LogP:-0.06

Water solubility
ESOL
LogS: -0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.586000
Class: Very soluble

Ali
LogS: 0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.630000
Class: Highly soluble

SilicosIT
LogS: -2.69
Solubility(mg/ml): 0.469000
Solubility(mol/l): 0.002070
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.77
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
83111371

O=C1N[C@H](C[C@H]1C(=O)O)C1=[NH+]CC2=NCCN12
Physiochemical Properties
Formula: C10H13N4O3
Mol.Weight: 237.24
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 3
MR: 74.33
TPSA: 95.97

Lipophilicity
ILOGP: 0.93
XLOGP3: -1.14
WLOGP: -4.74

MLOGP:-0.66
Silicos ITLogP: 0.48
Consensus LogP:-1.02

Water solubility
ESOL
LogS: -0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.346000
Class: Very soluble

Ali
LogS: -0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.413000
Class: Very soluble

SilicosIT
LogS: -0.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.232000
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: -8.56
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.92
22152047

O=C(Nc1ccccc1N)C[NH+]1CCCC[C@@H]1C
Physiochemical Properties
Formula: C14H22N3O
Mol.Weight: 248.34
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 79.66
TPSA: 59.56

Lipophilicity
ILOGP: 2.22
XLOGP3: 1.76
WLOGP: 0.10

MLOGP:-2.28
Silicos ITLogP: 1.31
Consensus LogP:0.62

Water solubility
ESOL
LogS: -2.47
Solubility(mg/ml): 0.839000
Solubility(mol/l): 0.003380
Class: Soluble

Ali
LogS: -2.63
Solubility(mg/ml): 0.584000
Solubility(mol/l): 0.002350
Class: Soluble

SilicosIT
LogS: -3.33
Solubility(mg/ml): 0.116000
Solubility(mol/l): 0.000468
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: -6.57
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.40
83347278

CC(Cc1nnc(o1)[C@H](CC(=O)[O-])[NH3+])C
Physiochemical Properties
Formula: C9H15N3O3
Mol.Weight: 213.23
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 52.06
TPSA: 106.69

Lipophilicity
ILOGP: 1.69
XLOGP3: -2.48
WLOGP: -1.63

MLOGP:-3.80
Silicos ITLogP: 0.64
Consensus LogP:-1.12

Water solubility
ESOL
LogS: 0.48
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.050000
Class: Highly soluble

Ali
LogS: 0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.050000
Class: Highly soluble

SilicosIT
LogS: -1.57
Solubility(mg/ml): 5.750000
Solubility(mol/l): 0.027000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.36
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: 3.33
19410536

CNC(=O)c1ccccc1NC(=O)[C@@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 73.74
TPSA: 74.81

Lipophilicity
ILOGP: 2.18
XLOGP3: 1.05
WLOGP: -0.86

MLOGP:-3.06
Silicos ITLogP: 1.11
Consensus LogP:0.09

Water solubility
ESOL
LogS: -1.96
Solubility(mg/ml): 2.740000
Solubility(mol/l): 0.011000
Class: Very soluble

Ali
LogS: -2.21
Solubility(mg/ml): 1.520000
Solubility(mol/l): 0.006140
Class: Soluble

SilicosIT
LogS: -3.72
Solubility(mg/ml): 0.047200
Solubility(mol/l): 0.000190
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.07
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.45
83367753

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

Lipophilicity
ILOGP: 1.21
XLOGP3: -2.52
WLOGP: -1.54

MLOGP:-2.94
Silicos ITLogP: 0.84
Consensus LogP:-0.99

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13
83040427

[O-]C(=O)C[C@H](c1cc2c(o1)c(F)ccc2)[NH3+]
Physiochemical Properties
Formula: C11H10FNO3
Mol.Weight: 223.20
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 54.55
TPSA: 80.91

Lipophilicity
ILOGP: 1.34
XLOGP3: -1.43
WLOGP: 0.09

MLOGP:-2.72
Silicos ITLogP: 1.82
Consensus LogP:-0.18

Water solubility
ESOL
LogS: -0.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.288000
Class: Very soluble

Ali
LogS: 0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.710000
Class: Highly soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.203000
Solubility(mol/l): 0.000908
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.72
96964761

NC(=O)N(c1c(C)[nH]c2c1cccc2)C[C@H]([NH3+])C
Physiochemical Properties
Formula: C13H19N4O
Mol.Weight: 247.32
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 74.35
TPSA: 89.76

Lipophilicity
ILOGP: 1.30
XLOGP3: 0.73
WLOGP: 0.99

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.78
74427540

N[C@H](C(=O)c1ccc(cc1)C(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: 63.37
TPSA: 83.22

Lipophilicity
ILOGP: 1.44
XLOGP3: -0.93
WLOGP: 0.46

MLOGP:1.31
Silicos ITLogP: 1.89
Consensus LogP:0.83

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

Ali
LogS: -0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.464000
Class: Very soluble

SilicosIT
LogS: -2.64
Solubility(mg/ml): 0.532000
Solubility(mol/l): 0.002270
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.39
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: 2.04
63196613

O=c1[nH]c(=O)[nH]nc1N1CCCC[C@H]1[C@H]([NH3+])C
Physiochemical Properties
Formula: C10H18N5O2
Mol.Weight: 240.28
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.70
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 3
MR: 68.51
TPSA: 109.49

Lipophilicity
ILOGP: 1.50
XLOGP3: -0.51
WLOGP: -1.93

MLOGP:-3.35
Silicos ITLogP: 0.59
Consensus LogP:-0.74

Water solubility
ESOL
LogS: -1.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.072800
Class: Very soluble

Ali
LogS: -1.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.047700
Class: Very soluble

SilicosIT
LogS: -1.67
Solubility(mg/ml): 5.110000
Solubility(mol/l): 0.021300
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.58
82652149

O=C([C@H](Cn1cccn1)N)N1CC[NH2+]CC1
Physiochemical Properties
Formula: C10H18N5O
Mol.Weight: 224.28
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 67.61
TPSA: 80.76

Lipophilicity
ILOGP: 1.49
XLOGP3: -1.87
WLOGP: -3.15

MLOGP:-4.71
Silicos ITLogP: -0.89
Consensus LogP:-1.82

Water solubility
ESOL
LogS: -0.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.956000
Class: Very soluble

Ali
LogS: 0.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.940000
Class: Highly soluble

SilicosIT
LogS: -0.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.110000
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: -9.00
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: 2.70
83365489

[O-]C(=O)C[C@H](C(=O)NCc1ccccc1O)[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: 3
MR: 59.46
TPSA: 117.10

Lipophilicity
ILOGP: 0.65
XLOGP3: -2.43
WLOGP: -2.39

MLOGP:-3.89
Silicos ITLogP: -0.06
Consensus LogP:-1.62

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

Ali
LogS: 0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.250000
Class: Highly soluble

SilicosIT
LogS: -1.70
Solubility(mg/ml): 4.720000
Solubility(mol/l): 0.019800
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: -9.48
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01
83364395

[O-]C(=O)C[C@@H](c1nnc(o1)Cn1cc[nH+]c1)[NH3+]
Physiochemical Properties
Formula: C9H12N5O3
Mol.Weight: 238.22
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 55.10
TPSA: 125.76

Lipophilicity
ILOGP: 0.76
XLOGP3: -4.38
WLOGP: -3.17

MLOGP:-5.19
Silicos ITLogP: -0.72
Consensus LogP:-2.54

Water solubility
ESOL
LogS: 1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.053000
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: -10.86
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
83009638

[O-]C(=O)C[C@@H]([NH3+])c1cnc2n1cc(C)cc2
Physiochemical Properties
Formula: C11H13N3O2
Mol.Weight: 219.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 58.53
TPSA: 85.07

Lipophilicity
ILOGP: 1.40
XLOGP3: -1.73
WLOGP: -1.26

MLOGP:-3.55
Silicos ITLogP: 0.40
Consensus LogP:-0.95

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

Ali
LogS: 0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.870000
Class: Highly soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.87
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69
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
83352335

[O-]C(=O)C[C@@H](c1nnc(o1)c1ccco1)[NH3+]
Physiochemical Properties
Formula: C9H9N3O4
Mol.Weight: 223.19
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 50.37
TPSA: 119.83

Lipophilicity
ILOGP: 1.14
XLOGP3: -3.34
WLOGP: -1.57

MLOGP:-4.54
Silicos ITLogP: 0.35
Consensus LogP:-1.59

Water solubility
ESOL
LogS: 0.68
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.810000
Class: Highly soluble

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

SilicosIT
LogS: -2.07
Solubility(mg/ml): 1.890000
Solubility(mol/l): 0.008450
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.03
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: 3.33
83352353

[O-]C(=O)C[C@H]([NH3+])c1nnc(o1)c1cc[nH]n1
Physiochemical Properties
Formula: C8H9N5O3
Mol.Weight: 223.19
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 2
MR: 50.25
TPSA: 135.37

Lipophilicity
ILOGP: 0.25
XLOGP3: -4.11
WLOGP: -2.44

MLOGP:-4.84
Silicos ITLogP: 0.01
Consensus LogP:-2.23

Water solubility
ESOL
LogS: 1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.70
Solubility(mg/ml): 4.480000
Solubility(mol/l): 0.020100
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: -10.58
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: 3.24
83370091

CC(=O)N[C@H](c1nnc(o1)[C@H](CC(=O)[O-])[NH3+])C
Physiochemical Properties
Formula: C9H14N4O4
Mol.Weight: 242.23
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 6
H-bond acceptors: 6
H-bond donors: 2
MR: 55.06
TPSA: 135.79

Lipophilicity
ILOGP: 1.10
XLOGP3: -4.55
WLOGP: -2.96

MLOGP:-5.07
Silicos ITLogP: -0.51
Consensus LogP:-2.40

Water solubility
ESOL
LogS: 1.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.068400
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -11.01
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: 3.62
82529300

[NH3+][C@H](C(=O)NC(C)C)CC(=O)[O-]
Physiochemical Properties
Formula: C7H14N2O3
Mol.Weight: 174.20
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 42.56
TPSA: 96.87

Lipophilicity
ILOGP: 0.80
XLOGP3: -3.32
WLOGP: -2.74

MLOGP:-4.32
Silicos ITLogP: -0.79
Consensus LogP:-2.07

Water solubility
ESOL
LogS: 1.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.679000
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: -9.72
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: 1.92
83014025

[O-]C(=O)C[C@@H]([NH3+])c1noc2c1cc(C)cc2
Physiochemical Properties
Formula: C11H12N2O3
Mol.Weight: 220.22
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 57.35
TPSA: 93.80

Lipophilicity
ILOGP: 1.38
XLOGP3: -1.78
WLOGP: -0.77

MLOGP:-3.15
Silicos ITLogP: 1.36
Consensus LogP:-0.59

Water solubility
ESOL
LogS: -0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.499000
Class: Very soluble

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

SilicosIT
LogS: -2.78
Solubility(mg/ml): 0.368000
Solubility(mol/l): 0.001670
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.91
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.98
3160824

o1nc2c(n1)nc1c([nH]2)nc2c([nH]1)non2
Physiochemical Properties
Formula: C6H2N8O2
Mol.Weight: 218.13
Heavy atoms: 16
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 0
H-bond acceptors: 8
H-bond donors: 2
MR: 47.78
TPSA: 135.20

Lipophilicity
ILOGP: 1.19
XLOGP3: -0.26
WLOGP: -0.08

MLOGP:-0.29
Silicos ITLogP: 0.37
Consensus LogP:0.19

Water solubility
ESOL
LogS: -1.77
Solubility(mg/ml): 3.720000
Solubility(mol/l): 0.017000
Class: Very soluble

Ali
LogS: -2.12
Solubility(mg/ml): 1.650000
Solubility(mol/l): 0.007580
Class: Soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.283000
Solubility(mol/l): 0.001300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.82
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.67
82530079

[O-]C(=O)C[C@H]([NH3+])C(=O)N[C@H](CC)C
Physiochemical Properties
Formula: C8H16N2O3
Mol.Weight: 188.22
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 47.37
TPSA: 96.87

Lipophilicity
ILOGP: 1.08
XLOGP3: -2.79
WLOGP: -2.35

MLOGP:-3.99
Silicos ITLogP: -0.40
Consensus LogP:-1.69

Water solubility
ESOL
LogS: 1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.264000
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: -9.43
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: 2.33
83113212

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

Lipophilicity
ILOGP: 1.33
XLOGP3: -1.83
WLOGP: -0.72

MLOGP:-3.41
Silicos ITLogP: 1.56
Consensus LogP:-0.61

Water solubility
ESOL
LogS: -0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.540000
Class: Very soluble

Ali
LogS: 0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.510000
Class: Highly soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.03
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: 2.32
59644339

[NH3+][C@H](C(=O)N(Cc1ccccc1)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: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 62.33
TPSA: 88.08

Lipophilicity
ILOGP: 1.30
XLOGP3: -2.44
WLOGP: -1.76

MLOGP:-3.07
Silicos ITLogP: 0.33
Consensus LogP:-1.13

Water solubility
ESOL
LogS: 0.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.330000
Class: Highly soluble

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

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.650000
Solubility(mol/l): 0.011200
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -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: 1.95
27849401

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

Lipophilicity
ILOGP: 1.04
XLOGP3: -1.70
WLOGP: -0.75

MLOGP:-3.41
Silicos ITLogP: 1.56
Consensus LogP:-0.65

Water solubility
ESOL
LogS: -0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.448000
Class: Very soluble

Ali
LogS: 0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.840000
Class: Highly soluble

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.32
76137565

[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: 1.56
XLOGP3: -1.65
WLOGP: -0.79

MLOGP:-2.73
Silicos ITLogP: 1.18
Consensus LogP:-0.49

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
82929431

[O-]C(=O)C[C@H](c1cnc2n1cccc2)[NH3+]
Physiochemical Properties
Formula: C10H11N3O2
Mol.Weight: 205.21
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 53.57
TPSA: 85.07

Lipophilicity
ILOGP: 1.11
XLOGP3: -2.09
WLOGP: -1.57

MLOGP:-3.85
Silicos ITLogP: -0.08
Consensus LogP:-1.29

Water solubility
ESOL
LogS: -0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.909000
Class: Very soluble

Ali
LogS: 0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.780000
Class: Highly soluble

SilicosIT
LogS: -1.56
Solubility(mg/ml): 5.650000
Solubility(mol/l): 0.027500
Class: 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: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58
82931567

[O-]C(=O)C[C@H](c1noc2c1cccc2)[NH3+]
Physiochemical Properties
Formula: C10H10N2O3
Mol.Weight: 206.20
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 52.38
TPSA: 93.80

Lipophilicity
ILOGP: 1.32
XLOGP3: -2.15
WLOGP: -1.07

MLOGP:-3.44
Silicos ITLogP: 0.87
Consensus LogP:-0.89

Water solubility
ESOL
LogS: -0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.977000
Class: Very soluble

Ali
LogS: 0.71
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.130000
Class: Highly soluble

SilicosIT
LogS: -2.39
Solubility(mg/ml): 0.842000
Solubility(mol/l): 0.004080
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.08
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: 2.89
71334774

O=C([C@@H](c1ccccc1)N)NCc1ccnn1C
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 68.27
TPSA: 72.94

Lipophilicity
ILOGP: 2.09
XLOGP3: 0.17
WLOGP: 0.26

MLOGP:0.37
Silicos ITLogP: 0.72
Consensus LogP:0.72

Water solubility
ESOL
LogS: -1.58
Solubility(mg/ml): 6.370000
Solubility(mol/l): 0.026100
Class: Very soluble

Ali
LogS: -1.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.055000
Class: Very soluble

SilicosIT
LogS: -3.42
Solubility(mg/ml): 0.094000
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: -7.67
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
44214620

[O-]C(=O)C[C@@H](C(=O)c1ccc(c(c1)F)F)[NH3+]
Physiochemical Properties
Formula: C10H9F2NO3
Mol.Weight: 229.18
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 49.96
TPSA: 84.84

Lipophilicity
ILOGP: 0.84
XLOGP3: -1.85
WLOGP: -0.26

MLOGP:-2.39
Silicos ITLogP: 1.67
Consensus LogP:-0.40

Water solubility
ESOL
LogS: -0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.778000
Class: Very soluble

Ali
LogS: 0.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.860000
Class: Highly soluble

SilicosIT
LogS: -2.38
Solubility(mg/ml): 0.955000
Solubility(mol/l): 0.004170
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.01
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.17
83107065

COc1ccc2c(c1)cc(o2)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C12H13NO4
Mol.Weight: 235.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 61.08
TPSA: 90.14

Lipophilicity
ILOGP: 1.80
XLOGP3: -1.56
WLOGP: -0.46

MLOGP:-3.41
Silicos ITLogP: 1.43
Consensus LogP:-0.44

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

Ali
LogS: 0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.500000
Class: Highly soluble

SilicosIT
LogS: -2.89
Solubility(mg/ml): 0.303000
Solubility(mol/l): 0.001290
Class: 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: 2.81
37627947

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: 1.46
XLOGP3: -2.26
WLOGP: -3.12

MLOGP:-5.47
Silicos ITLogP: -1.04
Consensus LogP:-2.09

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
76136266

OC[C@@H](c1nccn1c1ccccc1C#N)[NH3+]
Physiochemical Properties
Formula: C12H13N4O
Mol.Weight: 229.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 63.18
TPSA: 89.48

Lipophilicity
ILOGP: 1.55
XLOGP3: -0.37
WLOGP: -0.31

MLOGP:-4.13
Silicos ITLogP: 0.63
Consensus LogP:-0.52

Water solubility
ESOL
LogS: -1.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.049100
Class: Very soluble

Ali
LogS: -1.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.089900
Class: Very soluble

SilicosIT
LogS: -2.54
Solubility(mg/ml): 0.661000
Solubility(mol/l): 0.002880
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.96
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: 2.76
82549117

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: 1.35
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: 2.09
83112155

[O-]C(=O)C[C@@H](c1c(C)n2c(n1C)nc(c2)C)[NH3+]
Physiochemical Properties
Formula: C11H16N4O2
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:8
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 62.75
TPSA: 90.00

Lipophilicity
ILOGP: 1.52
XLOGP3: -2.13
WLOGP: -1.61

MLOGP:-3.65
Silicos ITLogP: -0.12
Consensus LogP:-1.20

Water solubility
ESOL
LogS: -0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.771000
Class: Very soluble

Ali
LogS: 0.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.880000
Class: Highly soluble

SilicosIT
LogS: -1.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.078000
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.11
19517144

CCCNC(=O)c1ccccc1NC(=O)C[NH3+]
Physiochemical Properties
Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 7
H-bond acceptors: 2
H-bond donors: 3
MR: 67.33
TPSA: 85.84

Lipophilicity
ILOGP: 1.51
XLOGP3: 1.62
WLOGP: -0.18

MLOGP:-2.94
Silicos ITLogP: 0.91
Consensus LogP:0.18

Water solubility
ESOL
LogS: -2.12
Solubility(mg/ml): 1.770000
Solubility(mol/l): 0.007500
Class: Soluble

Ali
LogS: -3.03
Solubility(mg/ml): 0.218000
Solubility(mol/l): 0.000923
Class: Soluble

SilicosIT
LogS: -3.65
Solubility(mg/ml): 0.053100
Solubility(mol/l): 0.000225
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.59
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.86
86864969

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

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

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 4.31
82553977

[O-]C(=O)C[C@H](C(=O)N1CCc2c(C1)cccc2)[NH3+]
Physiochemical Properties
Formula: C13H16N2O3
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 69.10
TPSA: 88.08

Lipophilicity
ILOGP: 1.49
XLOGP3: -2.41
WLOGP: -2.21

MLOGP:-3.19
Silicos ITLogP: 0.76
Consensus LogP:-1.11

Water solubility
ESOL
LogS: 0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.430000
Class: Highly soluble

Ali
LogS: 1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.99
Solubility(mg/ml): 2.560000
Solubility(mol/l): 0.010300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.53
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: 2.38
82966989

[O-]C(=O)C[C@@H]([NH3+])c1nnc2n1CCS2
Physiochemical Properties
Formula: C7H10N4O2S
Mol.Weight: 214.24
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.57
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 49.27
TPSA: 123.78

Lipophilicity
ILOGP: 0.31
XLOGP3: -3.88
WLOGP: -2.52

MLOGP:-4.59
Silicos ITLogP: -0.42
Consensus LogP:-2.22

Water solubility
ESOL
LogS: 1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.668000
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: -10.36
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.23
96895658

COc1ccc2c(c1)nc(cc2)[C@H](CC(=O)[O-])[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: 1.77
XLOGP3: -1.69
WLOGP: -0.66

MLOGP:-3.18
Silicos ITLogP: 1.51
Consensus LogP:-0.45

Water solubility
ESOL
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.355000
Class: Very soluble

Ali
LogS: 0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.060000
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: -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: 2.33
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
83363136

[O-]C(=O)C[C@H](C(=O)NCc1cccc(c1)C)[NH3+]
Physiochemical Properties
Formula: C12H16N2O3
Mol.Weight: 236.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 62.40
TPSA: 96.87

Lipophilicity
ILOGP: 1.09
XLOGP3: -2.26
WLOGP: -1.79

MLOGP:-3.07
Silicos ITLogP: 0.91
Consensus LogP:-1.02

Water solubility
ESOL
LogS: 0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.790000
Class: Highly soluble

Ali
LogS: 0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.750000
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: -9.35
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
37026667

O=C([C@H]([NH3+])C)Nc1ccccc1n1cccn1
Physiochemical Properties
Formula: C12H15N4O
Mol.Weight: 231.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 66.65
TPSA: 74.56

Lipophilicity
ILOGP: 1.98
XLOGP3: 0.56
WLOGP: 0.25

MLOGP:-3.05
Silicos ITLogP: 0.35
Consensus LogP:0.02

Water solubility
ESOL
LogS: -1.84
Solubility(mg/ml): 3.330000
Solubility(mol/l): 0.014400
Class: Very soluble

Ali
LogS: -1.70
Solubility(mg/ml): 4.640000
Solubility(mol/l): 0.020000
Class: Very soluble

SilicosIT
LogS: -3.01
Solubility(mg/ml): 0.225000
Solubility(mol/l): 0.000973
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.31
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: 2.55
82346091

[NH3+][C@H](C(=O)c1ccco1)Cc1ccccc1O
Physiochemical Properties
Formula: C13H14NO3
Mol.Weight: 232.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 64.18
TPSA: 78.08

Lipophilicity
ILOGP: 1.74
XLOGP3: 1.73
WLOGP: 1.02

MLOGP:-3.43
Silicos ITLogP: 1.98
Consensus LogP:0.61

Water solubility
ESOL
LogS: -2.58
Solubility(mg/ml): 0.604000
Solubility(mol/l): 0.002600
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.240000
Solubility(mol/l): 0.001030
Class: Soluble

SilicosIT
LogS: -3.60
Solubility(mg/ml): 0.057900
Solubility(mol/l): 0.000249
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.49
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: 2.85
83378169

[O-]C(=O)C[C@@H](c1nnc(o1)c1cncc(c1)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: 1.33
XLOGP3: -3.15
WLOGP: -1.46

MLOGP:-3.99
Silicos ITLogP: 0.87
Consensus LogP:-1.28

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

Ali
LogS: 1.21
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: -10.05
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: 3.34
19815038

C[C@@H]([C@H](c1nc2c(s1)ccc(c2)Cl)N)O
Physiochemical Properties
Formula: C10H11ClN2OS
Mol.Weight: 242.73
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.30
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 63.08
TPSA: 87.38

Lipophilicity
ILOGP: 2.05
XLOGP3: 1.68
WLOGP: 2.01

MLOGP:1.21
Silicos ITLogP: 3.05
Consensus LogP:2.00

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

Ali
LogS: -3.13
Solubility(mg/ml): 0.180000
Solubility(mol/l): 0.000742
Class: Soluble

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

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.59
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.14
77368241

[O-]C(=O)C[C@](c1ccc2c(c1)nc(o2)C)([NH3+])C
Physiochemical Properties
Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 62.04
TPSA: 93.80

Lipophilicity
ILOGP: 1.81
XLOGP3: -1.54
WLOGP: -0.38

MLOGP:-3.00
Silicos ITLogP: 1.57
Consensus LogP:-0.31

Water solubility
ESOL
LogS: -0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.305000
Class: Very soluble

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

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.161000
Solubility(mol/l): 0.000685
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.82
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: 2.77
38017795

CC[NH+](Cc1cn2c([nH+]1)c(C)ccc2)CC(=O)[O-]
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 69.23
TPSA: 63.12

Lipophilicity
ILOGP: 2.29
XLOGP3: -0.32
WLOGP: -1.94

MLOGP:-3.00
Silicos ITLogP: 0.94
Consensus LogP:-0.41

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

Ali
LogS: -0.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.285000
Class: Very soluble

SilicosIT
LogS: -2.79
Solubility(mg/ml): 0.403000
Solubility(mol/l): 0.001620
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: -8.04
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: 2.33
40795701

CCOc1ncnc(c1N)Nc1ccc(cn1)C
Physiochemical Properties
Formula: C12H15N5O
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 70.04
TPSA: 85.95

Lipophilicity
ILOGP: 2.01
XLOGP3: 1.70
WLOGP: 1.91

MLOGP:0.40
Silicos ITLogP: 1.22
Consensus LogP:1.45

Water solubility
ESOL
LogS: -2.66
Solubility(mg/ml): 0.535000
Solubility(mol/l): 0.002180
Class: Soluble

Ali
LogS: -3.12
Solubility(mg/ml): 0.186000
Solubility(mol/l): 0.000758
Class: Soluble

SilicosIT
LogS: -4.42
Solubility(mg/ml): 0.009410
Solubility(mol/l): 0.000038
Class: Moderately soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.59
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.63
74428650

N[C@H](C(=O)c1ccc(cc1)Cl)CC(=O)[O-]
Physiochemical Properties
Formula: C10H9ClNO3
Mol.Weight: 226.64
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 53.80
TPSA: 83.22

Lipophilicity
ILOGP: 1.12
XLOGP3: -1.42
WLOGP: -0.01

MLOGP:1.03
Silicos ITLogP: 1.44
Consensus LogP:0.43

Water solubility
ESOL
LogS: -0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.414000
Class: Very soluble

Ali
LogS: 0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.500000
Class: Highly soluble

SilicosIT
LogS: -2.44
Solubility(mg/ml): 0.827000
Solubility(mol/l): 0.003650
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.69
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.87
83302972

CCc1noc(c1[C@@H](CC(=O)[O-])[NH3+])Cl
Physiochemical Properties
Formula: C8H11ClN2O3
Mol.Weight: 218.64
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 49.66
TPSA: 93.80

Lipophilicity
ILOGP: 1.48
XLOGP3: -1.73
WLOGP: -1.01

MLOGP:-3.53
Silicos ITLogP: 1.27
Consensus LogP:-0.70

Water solubility
ESOL
LogS: -0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.784000
Class: Very soluble

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

SilicosIT
LogS: -2.12
Solubility(mg/ml): 1.650000
Solubility(mol/l): 0.007550
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.27
96895662

COc1ccc2c(c1)cc(cn2)[C@H](CC(=O)[O-])[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: 1.46
XLOGP3: -1.73
WLOGP: -0.66

MLOGP:-3.18
Silicos ITLogP: 1.51
Consensus LogP:-0.52

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

Ali
LogS: 0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.270000
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: -9.03
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
96963761

NC(=O)N(c1ccc2c(c1)[nH]c(n2)C)C[C@@H]([NH3+])C
Physiochemical Properties
Formula: C12H18N5O
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 72.14
TPSA: 102.65

Lipophilicity
ILOGP: 1.13
XLOGP3: 0.17
WLOGP: 0.39

MLOGP:-3.14
Silicos ITLogP: 0.40
Consensus LogP:-0.21

Water solubility
ESOL
LogS: -1.59
Solubility(mg/ml): 6.340000
Solubility(mol/l): 0.025600
Class: Very soluble

Ali
LogS: -1.88
Solubility(mg/ml): 3.250000
Solubility(mol/l): 0.013100
Class: Very soluble

SilicosIT
LogS: -2.71
Solubility(mg/ml): 0.482000
Solubility(mol/l): 0.001940
Class: Soluble

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
74425010

[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: 1.54
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: 2.01
37623126

NC(=O)C[C@@H](C(=O)Nc1ccc(cc1C)C)[NH3+]
Physiochemical Properties
Formula: C12H18N3O2
Mol.Weight: 236.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 67.17
TPSA: 99.83

Lipophilicity
ILOGP: 0.60
XLOGP3: -0.57
WLOGP: -0.46

MLOGP:-3.20
Silicos ITLogP: 0.80
Consensus LogP:-0.57

Water solubility
ESOL
LogS: -0.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.133000
Class: Very soluble

Ali
LogS: -1.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.087900
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: -8.15
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24
64219287

[O-]C(=O)C[C@@H](C(=O)[C@@H]([NH3+])C)N
Physiochemical Properties
Formula: C6H12N2O3
Mol.Weight: 160.17
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 37.66
TPSA: 110.86

Lipophilicity
ILOGP: 0.33
XLOGP3: -4.22
WLOGP: -3.35

MLOGP:-5.08
Silicos ITLogP: -1.24
Consensus LogP:-2.71

Water solubility
ESOL
LogS: 2.09
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: 0.64
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.350000
Class: Soluble

Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.27
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.34
76135734

[NH3+][C@@H](c1nnc(n1C)c1ccc(cc1)O)C(=O)[O-]
Physiochemical Properties
Formula: C11H12N4O3
Mol.Weight: 248.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 62.31
TPSA: 118.71

Lipophilicity
ILOGP: -0.16
XLOGP3: -2.86
WLOGP: -2.10

MLOGP:-4.13
Silicos ITLogP: -0.35
Consensus LogP:-1.92

Water solubility
ESOL
LogS: 0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.470000
Class: Highly soluble

Ali
LogS: 0.92
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.390000
Class: Highly soluble

SilicosIT
LogS: -1.44
Solubility(mg/ml): 9.100000
Solubility(mol/l): 0.036600
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: -9.84
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: 3.04
77057345

CCOc1cccc(c1)c1cn[nH]c(=O)c1C[NH3+]
Physiochemical Properties
Formula: C13H16N3O2
Mol.Weight: 246.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 70.52
TPSA: 82.62

Lipophilicity
ILOGP: 2.05
XLOGP3: 0.68
WLOGP: 0.43

MLOGP:-2.67
Silicos ITLogP: 2.55
Consensus LogP:0.61

Water solubility
ESOL
LogS: -2.02
Solubility(mg/ml): 2.330000
Solubility(mol/l): 0.009450
Class: Soluble

Ali
LogS: -1.99
Solubility(mg/ml): 2.510000
Solubility(mol/l): 0.010200
Class: Very soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.005380
Solubility(mol/l): 0.000022
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: -7.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.60
36470974

NC(=O)c1cccc2c1[nH]c(n2)[C@]1(C)CCC[NH2+]1
Physiochemical Properties
Formula: C13H17N4O
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 3
MR: 73.83
TPSA: 88.38

Lipophilicity
ILOGP: 1.60
XLOGP3: 0.48
WLOGP: -0.26

MLOGP:-2.87
Silicos ITLogP: 2.08
Consensus LogP:0.21

Water solubility
ESOL
LogS: -1.90
Solubility(mg/ml): 3.080000
Solubility(mol/l): 0.012600
Class: Very soluble

Ali
LogS: -1.91
Solubility(mg/ml): 3.050000
Solubility(mol/l): 0.012400
Class: Very soluble

SilicosIT
LogS: -4.04
Solubility(mg/ml): 0.022200
Solubility(mol/l): 0.000090
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: -7.46
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.65
82929432

[O-]C(=O)C[C@@H](c1cnc2n1cccc2)[NH3+]
Physiochemical Properties
Formula: C10H11N3O2
Mol.Weight: 205.21
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 53.57
TPSA: 85.07

Lipophilicity
ILOGP: 1.18
XLOGP3: -2.09
WLOGP: -1.57

MLOGP:-3.85
Silicos ITLogP: -0.08
Consensus LogP:-1.28

Water solubility
ESOL
LogS: -0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.909000
Class: Very soluble

Ali
LogS: 0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.780000
Class: Highly soluble

SilicosIT
LogS: -1.56
Solubility(mg/ml): 5.650000
Solubility(mol/l): 0.027500
Class: 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: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58
83297372

[O-]C(=O)C[C@H](c1nnc2n1CCOC2)[NH3+]
Physiochemical Properties
Formula: C8H12N4O3
Mol.Weight: 212.21
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.62
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 48.40
TPSA: 107.71

Lipophilicity
ILOGP: 0.13
XLOGP3: -5.03
WLOGP: -3.24

MLOGP:-5.32
Silicos ITLogP: -0.77
Consensus LogP:-2.85

Water solubility
ESOL
LogS: 1.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 3.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.826000
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: -11.17
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: 3.26
83378132

[O-]C(=O)C[C@@H](c1nnc(o1)c1ccc(cc1)N)[NH3+]
Physiochemical Properties
Formula: C11H12N4O3
Mol.Weight: 248.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 62.51
TPSA: 132.71

Lipophilicity
ILOGP: 1.06
XLOGP3: -3.12
WLOGP: -1.57

MLOGP:-3.72
Silicos ITLogP: 0.20
Consensus LogP:-1.43

Water solubility
ESOL
LogS: 0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.500000
Class: Highly soluble

Ali
LogS: 0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.930000
Class: Highly soluble

SilicosIT
LogS: -2.50
Solubility(mg/ml): 0.789000
Solubility(mol/l): 0.003180
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: -10.03
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.15
71916781

O=C(/N=c/1\[nH]cccc1[O-])C[NH+]1CCC[C@@H]1C
Physiochemical Properties
Formula: C12H17N3O2
Mol.Weight: 235.28
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 67.05
TPSA: 72.72

Lipophilicity
ILOGP: 2.34
XLOGP3: 1.11
WLOGP: -0.73

MLOGP:-2.78
Silicos ITLogP: 1.86
Consensus LogP:0.36

Water solubility
ESOL
LogS: -2.06
Solubility(mg/ml): 2.040000
Solubility(mol/l): 0.008690
Class: Soluble

Ali
LogS: -2.23
Solubility(mg/ml): 1.380000
Solubility(mol/l): 0.005890
Class: Soluble

SilicosIT
LogS: -2.46
Solubility(mg/ml): 0.808000
Solubility(mol/l): 0.003440
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -6.95
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: 3.03
51819915

N#Cc1cccc(c1)NC(=O)C[NH+](C[C@@H](O)C)C
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: 3
H-bond donors: 3
MR: 70.01
TPSA: 77.56

Lipophilicity
ILOGP: 2.00
XLOGP3: 0.63
WLOGP: -0.80

MLOGP:-3.34
Silicos ITLogP: 0.90
Consensus LogP:-0.12

Water solubility
ESOL
LogS: -1.63
Solubility(mg/ml): 5.860000
Solubility(mol/l): 0.023600
Class: Very soluble

Ali
LogS: -1.83
Solubility(mg/ml): 3.640000
Solubility(mol/l): 0.014700
Class: Very soluble

SilicosIT
LogS: -2.88
Solubility(mg/ml): 0.324000
Solubility(mol/l): 0.001310
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -7.37
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
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
83360595

[O-]C(=O)C[C@@H](c1nnc(o1)c1cccnc1)[NH3+]
Physiochemical Properties
Formula: C10H10N4O3
Mol.Weight: 234.21
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 55.90
TPSA: 119.58

Lipophilicity
ILOGP: 0.88
XLOGP3: -3.51
WLOGP: -1.77

MLOGP:-4.28
Silicos ITLogP: 0.40
Consensus LogP:-1.66

Water solubility
ESOL
LogS: 0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.060000
Class: Highly soluble

Ali
LogS: 1.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.49
Solubility(mg/ml): 0.765000
Solubility(mol/l): 0.003270
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -10.22
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: 3.18
22927770

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

Lipophilicity
ILOGP: 2.56
XLOGP3: 1.98
WLOGP: 0.40

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58
37386085

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

Lipophilicity
ILOGP: 2.54
XLOGP3: 1.78
WLOGP: 1.52

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

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

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

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

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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.90
54497505

Cn1cnnc1[C@H](Cc1c[nH]cn1)[NH3+]
Physiochemical Properties
Formula: C8H13N6
Mol.Weight: 193.23
Heavy atoms: 14
Aromatic heavy atoms:10
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 51.65
TPSA: 87.03

Lipophilicity
ILOGP: 0.16
XLOGP3: -1.51
WLOGP: -1.26

MLOGP:-5.06
Silicos ITLogP: 0.14
Consensus LogP:-1.50

Water solubility
ESOL
LogS: -0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.383000
Class: Very soluble

Ali
LogS: 0.19
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.540000
Class: Highly soluble

SilicosIT
LogS: -1.88
Solubility(mg/ml): 2.560000
Solubility(mol/l): 0.013300
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -8.55
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10
83330469

[O-]C(=O)C[C@@H]([NH3+])c1cc2cc(O)ccc2nc1
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: 1.00
XLOGP3: -2.06
WLOGP: -0.96

MLOGP:-3.45
Silicos ITLogP: 0.99
Consensus LogP:-0.90

Water solubility
ESOL
LogS: -0.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.603000
Class: Very soluble

Ali
LogS: 0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.940000
Class: Highly 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: -9.18
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: 2.12
56963191

N[C@@H](C(=O)OC(C)(C)C)CC(=O)[O-]
Physiochemical Properties
Formula: C8H14NO4
Mol.Weight: 188.20
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 44.43
TPSA: 92.45

Lipophilicity
ILOGP: 1.36
XLOGP3: -2.56
WLOGP: -1.20

MLOGP:0.10
Silicos ITLogP: -0.23
Consensus LogP:-0.51

Water solubility
ESOL
LogS: 0.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.630000
Class: Highly soluble

Ali
LogS: 1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.562000
Class: Soluble

Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log kp: -9.27
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
76631659

[NH3+]C[C@@H](C(C)C)CC(=O)N1CCc2c1cccc2
Physiochemical Properties
Formula: C15H23N2O
Mol.Weight: 247.36
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 79.44
TPSA: 47.95

Lipophilicity
ILOGP: 2.42
XLOGP3: 1.90
WLOGP: 1.10

MLOGP:-1.44
Silicos ITLogP: 2.52
Consensus LogP:1.30

Water solubility
ESOL
LogS: -2.49
Solubility(mg/ml): 0.805000
Solubility(mol/l): 0.003260
Class: Soluble

Ali
LogS: -2.53
Solubility(mg/ml): 0.730000
Solubility(mol/l): 0.002950
Class: Soluble

SilicosIT
LogS: -3.56
Solubility(mg/ml): 0.068000
Solubility(mol/l): 0.000275
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: -6.46
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.56
83322694

CN1CCn2c(C1)nnc2[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C9H15N5O2
Mol.Weight: 225.25
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 58.94
TPSA: 101.72

Lipophilicity
ILOGP: 0.90
XLOGP3: -4.85
WLOGP: -3.71

MLOGP:-5.00
Silicos ITLogP: -1.20
Consensus LogP:-2.77

Water solubility
ESOL
LogS: 1.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 3.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.857000
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: -11.12
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: 3.35
43125994

[NH3+]C[C@@H](c1cscc1)Sc1nncn1C
Physiochemical Properties
Formula: C9H13N4S2
Mol.Weight: 241.36
Heavy atoms: 15
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 64.14
TPSA: 111.89

Lipophilicity
ILOGP: 1.97
XLOGP3: 0.54
WLOGP: 0.63

MLOGP:-3.24
Silicos ITLogP: 1.84
Consensus LogP:0.35

Water solubility
ESOL
LogS: -1.91
Solubility(mg/ml): 3.000000
Solubility(mol/l): 0.012400
Class: Very soluble

Ali
LogS: -2.46
Solubility(mg/ml): 0.834000
Solubility(mol/l): 0.003460
Class: Soluble

SilicosIT
LogS: -2.42
Solubility(mg/ml): 0.911000
Solubility(mol/l): 0.003780
Class: 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: 3.24
82533944

[NH3+][C@H](C(=O)N1CCCCCC1)CC(=O)[O-]
Physiochemical Properties
Formula: C10H18N2O3
Mol.Weight: 214.26
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 58.88
TPSA: 88.08

Lipophilicity
ILOGP: 1.40
XLOGP3: -2.73
WLOGP: -2.24

MLOGP:-3.76
Silicos ITLogP: 0.07
Consensus LogP:-1.45

Water solubility
ESOL
LogS: 0.82
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.540000
Class: Highly soluble

Ali
LogS: 1.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.492000
Class: Soluble

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

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