ADME PROPERTIES of virtually screened ligands of MINCLE
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ZINC ID RADAR PROPERTIES
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
LogPo/w(iLOGP): 1.29
LogPo/w(XLOGP3): -0.77
LogPo/w(WLOGP): -4.21

LogPo/w(MLOGP):-0.22
LogPo/w(SILICOS-IT): 1.07
Consensus LogPo/w:-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
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
LogPo/w(iLOGP): 0.64
LogPo/w(XLOGP3): -0.59
LogPo/w(WLOGP): -4.16

LogPo/w(MLOGP):-0.22
LogPo/w(SILICOS-IT): 1.51
Consensus LogPo/w:-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
95713351

CNC(=O)c1cccc(c1C[NH3+])O
Physiochemical Properties
Formula: C9H13N2O2
Mol.Weight: 181.21
Heavy atoms: 13
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 50.39
TPSA: 76.97


Lipophilicity
LogPo/w(iLOGP): 1.20
LogPo/w(XLOGP3): 0.25
LogPo/w(WLOGP): -0.66

LogPo/w(MLOGP):-3.30
LogPo/w(SILICOS-IT): 0.52
Consensus LogPo/w:-0.40

Water solubility
ESOL
LogS: -1.26
Solubility(mg/ml): 9.850000
Solubility(mol/l): 0.054400
Class: Very soluble

Ali
LogS: -1.43
Solubility(mg/ml): 6.780000
Solubility(mol/l): 0.037400
Class: Very soluble

SilicosIT
LogS: -2.25
Solubility(mg/ml): 1.010000
Solubility(mol/l): 0.005560
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.23
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.26
49716756

[NH3+]CC(=O)NCC(=O)N1C[C@H]2C[C@@H]1CC2
Physiochemical Properties
Formula: C10H18N3O2
Mol.Weight: 212.27
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 59.93
TPSA: 77.05


Lipophilicity
LogPo/w(iLOGP): 1.37
LogPo/w(XLOGP3): -0.90
LogPo/w(WLOGP): -2.03

LogPo/w(MLOGP):-4.16
LogPo/w(SILICOS-IT): -0.33
Consensus LogPo/w:-1.21

Water solubility
ESOL
LogS: -0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.551000
Class: Very soluble

Ali
LogS: -0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.582000
Class: Very soluble

SilicosIT
LogS: -0.82
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.151000
Class: Soluble


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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.21
5113617

OCCNC(=O)[C@@H](CC(=O)N)[NH3+]
Physiochemical Properties
Formula: C6H14N3O3
Mol.Weight: 176.19
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 4
MR: 41.99
TPSA: 120.06


Lipophilicity
LogPo/w(iLOGP): 0.03
LogPo/w(XLOGP3): -3.17
LogPo/w(WLOGP): -3.42

LogPo/w(MLOGP):-5.89
LogPo/w(SILICOS-IT): -1.74
Consensus LogPo/w:-2.84

Water solubility
ESOL
LogS: 1.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.600000
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: -9.63
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: 2.03
34769997

CNC(=O)[C@@H]([NH3+])CC(=O)N
Physiochemical Properties
Formula: C5H12N3O2
Mol.Weight: 146.17
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 36.02
TPSA: 99.83


Lipophilicity
LogPo/w(iLOGP): 0.55
LogPo/w(XLOGP3): -2.49
LogPo/w(WLOGP): -2.78

LogPo/w(MLOGP):-5.46
LogPo/w(SILICOS-IT): -1.59
Consensus LogPo/w:-2.36

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

Ali
LogS: 0.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.630000
Class: Highly soluble

SilicosIT
LogS: 0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.180000
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: -8.96
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.79
82948630

[NH3+]C[C@H](c1[nH+]c(n2c1CCC2)C)C(=O)[O-]
Physiochemical Properties
Formula: C10H16N3O2
Mol.Weight: 210.25
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 55.38
TPSA: 86.84


Lipophilicity
LogPo/w(iLOGP): 0.88
LogPo/w(XLOGP3): -2.91
LogPo/w(WLOGP): -2.37

LogPo/w(MLOGP):-3.90
LogPo/w(SILICOS-IT): 0.53
Consensus LogPo/w:-1.55

Water solubility
ESOL
LogS: 0.64
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.380000
Class: Highly soluble

Ali
LogS: 1.64
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.079100
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: -9.65
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: 3.21
64219284

[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
LogPo/w(iLOGP): 0.42
LogPo/w(XLOGP3): -4.22
LogPo/w(WLOGP): -3.35

LogPo/w(MLOGP):-5.08
LogPo/w(SILICOS-IT): -1.24
Consensus LogPo/w:-2.69

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
5113618

OCCNC(=O)[C@H](CC(=O)N)[NH3+]
Physiochemical Properties
Formula: C6H14N3O3
Mol.Weight: 176.19
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 4
MR: 41.99
TPSA: 120.06


Lipophilicity
LogPo/w(iLOGP): -0.42
LogPo/w(XLOGP3): -3.17
LogPo/w(WLOGP): -3.42

LogPo/w(MLOGP):-5.89
LogPo/w(SILICOS-IT): -1.74
Consensus LogPo/w:-2.93

Water solubility
ESOL
LogS: 1.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.600000
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: -9.63
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: 2.03
44214883

[NH3+][C@H]([C@H](CC(=O)[O-])[NH3+])CC(=O)[O-]
Physiochemical Properties
Formula: C6H12N2O4
Mol.Weight: 176.17
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 38.55
TPSA: 135.54


Lipophilicity
LogPo/w(iLOGP): 0.36
LogPo/w(XLOGP3): -7.09
LogPo/w(WLOGP): -5.51

LogPo/w(MLOGP):-8.76
LogPo/w(SILICOS-IT): -1.74
Consensus LogPo/w:-4.55

Water solubility
ESOL
LogS: 3.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 4.96
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): 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: -12.41
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 1
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
13347612

O[C@@H]1C(O)[C@H](O)[C@@H](C([C@@H]1O)[NH3+])O
Physiochemical Properties
Formula: C6H14NO5
Mol.Weight: 180.18
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 0
H-bond acceptors: 5
H-bond donors: 6
MR: 38.62
TPSA: 128.79


Lipophilicity
LogPo/w(iLOGP): 0.23
LogPo/w(XLOGP3): -3.96
LogPo/w(WLOGP): -4.58

LogPo/w(MLOGP):-6.84
LogPo/w(SILICOS-IT): -3.19
Consensus LogPo/w:-3.67

Water solubility
ESOL
LogS: 1.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 3.07
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: -10.21
Druglikeness
Lipinski: 1
Ghose: 2
Veber: 0
Egan: 0
Muegge: 3
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.36
12953359

CO[C@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)[NH3+])O
Physiochemical Properties
Formula: C7H16NO5
Mol.Weight: 194.21
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 4
MR: 43.27
TPSA: 106.79


Lipophilicity
LogPo/w(iLOGP): 1.04
LogPo/w(XLOGP3): -2.90
LogPo/w(WLOGP): -3.32

LogPo/w(MLOGP):-6.08
LogPo/w(SILICOS-IT): -2.09
Consensus LogPo/w:-2.67

Water solubility
ESOL
LogS: 0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.220000
Class: Highly soluble

Ali
LogS: 1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 1.69
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: -9.54
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: 4.13
82550618

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


Lipophilicity
LogPo/w(iLOGP): 1.22
LogPo/w(XLOGP3): -2.38
LogPo/w(WLOGP): -1.16

LogPo/w(MLOGP):-2.81
LogPo/w(SILICOS-IT): 0.69
Consensus LogPo/w:-0.89

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

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

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


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.47
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
4544867

[NH3+]CC(=O)NCC(=O)N[C@@H](C(=O)[O-])C
Physiochemical Properties
Formula: C7H13N3O4
Mol.Weight: 203.20
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.57
Rotatable bonds: 7
H-bond acceptors: 4
H-bond donors: 3
MR: 45.56
TPSA: 125.97


Lipophilicity
LogPo/w(iLOGP): 0.02
LogPo/w(XLOGP3): -4.31
LogPo/w(WLOGP): -4.40

LogPo/w(MLOGP):-5.62
LogPo/w(SILICOS-IT): -1.67
Consensus LogPo/w:-3.20

Water solubility
ESOL
LogS: 2.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.713000
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: -10.60
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: 2.08
2575114

[NH3+]CC(=O)N[C@H](C(=O)NCC(=O)[O-])C
Physiochemical Properties
Formula: C7H13N3O4
Mol.Weight: 203.20
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.57
Rotatable bonds: 7
H-bond acceptors: 4
H-bond donors: 3
MR: 45.56
TPSA: 125.97


Lipophilicity
LogPo/w(iLOGP): 0.43
LogPo/w(XLOGP3): -4.32
LogPo/w(WLOGP): -4.40

LogPo/w(MLOGP):-5.62
LogPo/w(SILICOS-IT): -1.67
Consensus LogPo/w:-3.12

Water solubility
ESOL
LogS: 2.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.713000
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: -10.61
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
19518195

[NH3+]C(CC(=O)N)CC(=O)N
Physiochemical Properties
Formula: C5H12N3O2
Mol.Weight: 146.17
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 35.93
TPSA: 113.82


Lipophilicity
LogPo/w(iLOGP): 0.09
LogPo/w(XLOGP3): -2.95
LogPo/w(WLOGP): -2.65

LogPo/w(MLOGP):-5.46
LogPo/w(SILICOS-IT): -1.66
Consensus LogPo/w:-2.53

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

Ali
LogS: 1.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.910000
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: 3
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.21
39343968

OC[C@@H]1O[C@H]([C@@H]([C@@H]1O)N)n1ccc(nc1=O)N
Physiochemical Properties
Formula: C9H14N4O4
Mol.Weight: 242.23
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.56
Rotatable bonds: 2
H-bond acceptors: 6
H-bond donors: 4
MR: 57.39
TPSA: 136.62


Lipophilicity
LogPo/w(iLOGP): 0.24
LogPo/w(XLOGP3): -2.39
LogPo/w(WLOGP): -2.91

LogPo/w(MLOGP):-2.29
LogPo/w(SILICOS-IT): -2.49
Consensus LogPo/w:-1.97

Water solubility
ESOL
LogS: 0.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.080000
Class: Highly soluble

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

SilicosIT
LogS: 0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.220000
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: -9.47
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: 3.86
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
LogPo/w(iLOGP): 0.33
LogPo/w(XLOGP3): -4.22
LogPo/w(WLOGP): -3.35

LogPo/w(MLOGP):-5.08
LogPo/w(SILICOS-IT): -1.24
Consensus LogPo/w:-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
62426733

[NH3+]Cc1cnnn1c1nnc(s1)C
Physiochemical Properties
Formula: C6H9N6S
Mol.Weight: 197.24
Heavy atoms: 13
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 48.72
TPSA: 112.37


Lipophilicity
LogPo/w(iLOGP): 1.58
LogPo/w(XLOGP3): -0.58
LogPo/w(WLOGP): -0.98

LogPo/w(MLOGP):-3.99
LogPo/w(SILICOS-IT): 0.84
Consensus LogPo/w:-0.63

Water solubility
ESOL
LogS: -1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.073300
Class: Very soluble

Ali
LogS: -1.31
Solubility(mg/ml): 9.680000
Solubility(mol/l): 0.049100
Class: Very soluble

SilicosIT
LogS: -1.52
Solubility(mg/ml): 6.010000
Solubility(mol/l): 0.030500
Class: 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: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.17
4760502

[NH3+]CC(=O)NCC(=O)N[C@@H](C(=O)N)C
Physiochemical Properties
Formula: C7H15N4O3
Mol.Weight: 203.22
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.57
Rotatable bonds: 7
H-bond acceptors: 3
H-bond donors: 4
MR: 48.64
TPSA: 128.93


Lipophilicity
LogPo/w(iLOGP): 0.11
LogPo/w(XLOGP3): -2.68
LogPo/w(WLOGP): -3.67

LogPo/w(MLOGP):-6.03
LogPo/w(SILICOS-IT): -1.91
Consensus LogPo/w:-2.83

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

Ali
LogS: 0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.330000
Class: Highly soluble

SilicosIT
LogS: -0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.434000
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.44
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96
2561024

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


Lipophilicity
LogPo/w(iLOGP): 0.03
LogPo/w(XLOGP3): -1.05
LogPo/w(WLOGP): -4.05

LogPo/w(MLOGP):-6.38
LogPo/w(SILICOS-IT): -2.09
Consensus LogPo/w:-2.71

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

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

SilicosIT
LogS: -0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.470000
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.20
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.50
83285191

[NH3+]C[C@@H](c1c[nH]c2c1nccc2)C(=O)[O-]
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: 2
MR: 54.47
TPSA: 96.45


Lipophilicity
LogPo/w(iLOGP): 0.58
LogPo/w(XLOGP3): -2.66
LogPo/w(WLOGP): -1.36

LogPo/w(MLOGP):-3.98
LogPo/w(SILICOS-IT): 1.00
Consensus LogPo/w:-1.29

Water solubility
ESOL
LogS: 0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.080000
Class: Highly soluble

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

SilicosIT
LogS: -2.38
Solubility(mg/ml): 0.846000
Solubility(mol/l): 0.004120
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.44
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21
1605642

NC(=O)CNC(=O)C[NH3+]
Physiochemical Properties
Formula: C4H10N3O2
Mol.Weight: 132.14
Heavy atoms: 9
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 31.22
TPSA: 99.83


Lipophilicity
LogPo/w(iLOGP): 0.22
LogPo/w(XLOGP3): -1.29
LogPo/w(WLOGP): -3.17

LogPo/w(MLOGP):-5.87
LogPo/w(SILICOS-IT): -1.73
Consensus LogPo/w:-2.37

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

Ali
LogS: -0.31
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.491000
Class: Very soluble

SilicosIT
LogS: 0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.300000
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: -8.02
Druglikeness
Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.16
44214878

[NH3+][C@H]([C@@H](CC(=O)[O-])[NH3+])CC(=O)[O-]
Physiochemical Properties
Formula: C6H12N2O4
Mol.Weight: 176.17
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 38.55
TPSA: 135.54


Lipophilicity
LogPo/w(iLOGP): 0.21
LogPo/w(XLOGP3): -7.09
LogPo/w(WLOGP): -5.51

LogPo/w(MLOGP):-8.76
LogPo/w(SILICOS-IT): -1.74
Consensus LogPo/w:-4.58

Water solubility
ESOL
LogS: 3.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 4.96
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): 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: -12.41
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 1
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
37769576

CC(C[C@@H](C(=O)Nc1cccc2c1cn[nH]2)[NH3+])C
Physiochemical Properties
Formula: C13H19N4O
Mol.Weight: 247.32
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 73.60
TPSA: 85.42


Lipophilicity
LogPo/w(iLOGP): 1.66
LogPo/w(XLOGP3): 1.54
LogPo/w(WLOGP): 0.97

LogPo/w(MLOGP):-2.73
LogPo/w(SILICOS-IT): 1.75
Consensus LogPo/w:0.64

Water solubility
ESOL
LogS: -2.38
Solubility(mg/ml): 1.020000
Solubility(mol/l): 0.004130
Class: Soluble

Ali
LogS: -2.94
Solubility(mg/ml): 0.282000
Solubility(mol/l): 0.001140
Class: Soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.036200
Solubility(mol/l): 0.000146
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.72
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.37
82530074

CC(CNC(=O)[C@@H](CC(=O)[O-])[NH3+])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
LogPo/w(iLOGP): 1.28
LogPo/w(XLOGP3): -2.79
LogPo/w(WLOGP): -2.49

LogPo/w(MLOGP):-3.99
LogPo/w(SILICOS-IT): -0.40
Consensus LogPo/w:-1.68

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: 2.07
95533510

COc1cccc(c1)[C@H](c1[nH]nc(n1)C(C)C)N
Physiochemical Properties
Formula: C13H18N4O
Mol.Weight: 246.31
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 69.62
TPSA: 76.82


Lipophilicity
LogPo/w(iLOGP): 1.83
LogPo/w(XLOGP3): 1.71
LogPo/w(WLOGP): 1.66

LogPo/w(MLOGP):0.72
LogPo/w(SILICOS-IT): 2.33
Consensus LogPo/w:1.65

Water solubility
ESOL
LogS: -2.63
Solubility(mg/ml): 0.574000
Solubility(mol/l): 0.002330
Class: Soluble

Ali
LogS: -2.94
Solubility(mg/ml): 0.284000
Solubility(mol/l): 0.001150
Class: Soluble

SilicosIT
LogS: -4.03
Solubility(mg/ml): 0.023200
Solubility(mol/l): 0.000094
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: -6.59
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: 3.00
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
LogPo/w(iLOGP): 1.09
LogPo/w(XLOGP3): -2.26
LogPo/w(WLOGP): -1.79

LogPo/w(MLOGP):-3.07
LogPo/w(SILICOS-IT): 0.91
Consensus LogPo/w:-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
1576193

[O-]C(=O)CN(C(=O)CNC(=O)C[NH3+])C
Physiochemical Properties
Formula: C7H13N3O4
Mol.Weight: 203.20
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.57
Rotatable bonds: 7
H-bond acceptors: 4
H-bond donors: 2
MR: 45.66
TPSA: 117.18


Lipophilicity
LogPo/w(iLOGP): 0.25
LogPo/w(XLOGP3): -4.53
LogPo/w(WLOGP): -4.45

LogPo/w(MLOGP):-5.62
LogPo/w(SILICOS-IT): -1.94
Consensus LogPo/w:-3.26

Water solubility
ESOL
LogS: 2.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.630000
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: -10.76
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: 1.68
75835225

CNC(=O)C[C@@H](C(=O)NC)[NH3+]
Physiochemical Properties
Formula: C6H14N3O2
Mol.Weight: 160.19
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 40.92
TPSA: 85.84


Lipophilicity
LogPo/w(iLOGP): 0.49
LogPo/w(XLOGP3): -2.09
LogPo/w(WLOGP): -2.52

LogPo/w(MLOGP):-5.08
LogPo/w(SILICOS-IT): -1.17
Consensus LogPo/w:-2.07

Water solubility
ESOL
LogS: 0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.510000
Class: Highly soluble

Ali
LogS: 0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.530000
Class: Highly soluble

SilicosIT
LogS: -0.74
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.183000
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: -8.76
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: 1.93
1813010

[NH3+]CC(=O)N[C@H](C(=O)[O-])CC(=O)N
Physiochemical Properties
Formula: C6H11N3O4
Mol.Weight: 189.17
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 40.66
TPSA: 139.96


Lipophilicity
LogPo/w(iLOGP): -0.23
LogPo/w(XLOGP3): -4.95
LogPo/w(WLOGP): -4.66

LogPo/w(MLOGP):-5.98
LogPo/w(SILICOS-IT): -2.09
Consensus LogPo/w:-3.58

Water solubility
ESOL
LogS: 2.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.510000
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: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18
83355441

NC(=O)C[C@@H](c1sc(c(n1)C)C(=O)C)[NH3+]
Physiochemical Properties
Formula: C9H14N3O2S
Mol.Weight: 228.29
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.44
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 58.73
TPSA: 128.93


Lipophilicity
LogPo/w(iLOGP): 1.43
LogPo/w(XLOGP3): -0.85
LogPo/w(WLOGP): -0.51

LogPo/w(MLOGP):-5.10
LogPo/w(SILICOS-IT): 1.67
Consensus LogPo/w:-0.67

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

Ali
LogS: -1.38
Solubility(mg/ml): 9.590000
Solubility(mol/l): 0.042000
Class: Very soluble

SilicosIT
LogS: -1.71
Solubility(mg/ml): 4.460000
Solubility(mol/l): 0.019500
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.30
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: 3.55
83338198

[NH3+]C[C@H](c1cc2n([nH+]1)CCCCN2C)C(=O)[O-]
Physiochemical Properties
Formula: C11H19N4O2
Mol.Weight: 239.29
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 67.40
TPSA: 90.08


Lipophilicity
LogPo/w(iLOGP): 1.66
LogPo/w(XLOGP3): -2.58
LogPo/w(WLOGP): -2.77

LogPo/w(MLOGP):-3.34
LogPo/w(SILICOS-IT): -0.46
Consensus LogPo/w:-1.50

Water solubility
ESOL
LogS: 0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.910000
Class: Highly soluble

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

SilicosIT
LogS: -0.72
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.191000
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.59
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.42
82225302

OC[C@@H]1O[C@@H]([C@H]([C@H]1O)[NH3+])n1ccc(=O)[nH]c1=O
Physiochemical Properties
Formula: C9H14N3O5
Mol.Weight: 244.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.56
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 4
MR: 57.07
TPSA: 132.19


Lipophilicity
LogPo/w(iLOGP): 0.53
LogPo/w(XLOGP3): -2.24
LogPo/w(WLOGP): -3.93

LogPo/w(MLOGP):-5.92
LogPo/w(SILICOS-IT): -1.63
Consensus LogPo/w:-2.64

Water solubility
ESOL
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.847000
Class: Very soluble

Ali
LogS: 0.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.994000
Class: Very soluble

SilicosIT
LogS: 0.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.370000
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: -9.38
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: 3.81
34769995

CNC(=O)[C@H]([NH3+])CC(=O)N
Physiochemical Properties
Formula: C5H12N3O2
Mol.Weight: 146.17
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 36.02
TPSA: 99.83


Lipophilicity
LogPo/w(iLOGP): 0.53
LogPo/w(XLOGP3): -2.49
LogPo/w(WLOGP): -2.78

LogPo/w(MLOGP):-5.46
LogPo/w(SILICOS-IT): -1.59
Consensus LogPo/w:-2.36

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

Ali
LogS: 0.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.630000
Class: Highly soluble

SilicosIT
LogS: 0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.180000
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: -8.96
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.79
39072826

[O-]C(=O)[C@]([NH3+])(/C=C\C[NH3+])C
Physiochemical Properties
Formula: C6H13N2O2
Mol.Weight: 145.18
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 38.28
TPSA: 95.41


Lipophilicity
LogPo/w(iLOGP): 0.84
LogPo/w(XLOGP3): -3.64
LogPo/w(WLOGP): -3.46

LogPo/w(MLOGP):-7.93
LogPo/w(SILICOS-IT): -1.05
Consensus LogPo/w:-3.05

Water solubility
ESOL
LogS: 1.75
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.22
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): 3.610000
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: -9.77
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.89
41058521

CC(c1n[n-]c(n1)[C@@H](Cc1cnc[nH]1)[NH3+])C
Physiochemical Properties
Formula: C10H16N6
Mol.Weight: 220.27
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 60.30
TPSA: 94.99


Lipophilicity
LogPo/w(iLOGP): 0.61
LogPo/w(XLOGP3): 0.21
LogPo/w(WLOGP): -0.52

LogPo/w(MLOGP):-4.44
LogPo/w(SILICOS-IT): 1.67
Consensus LogPo/w:-0.50

Water solubility
ESOL
LogS: -1.54
Solubility(mg/ml): 6.400000
Solubility(mol/l): 0.029100
Class: Very soluble

Ali
LogS: -1.76
Solubility(mg/ml): 3.790000
Solubility(mol/l): 0.017200
Class: Very soluble

SilicosIT
LogS: -3.14
Solubility(mg/ml): 0.158000
Solubility(mol/l): 0.000719
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.49
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.35
44214880

[NH3+][C@@H]([C@@H](CC(=O)[O-])[NH3+])CC(=O)[O-]
Physiochemical Properties
Formula: C6H12N2O4
Mol.Weight: 176.17
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 38.55
TPSA: 135.54


Lipophilicity
LogPo/w(iLOGP): 0.01
LogPo/w(XLOGP3): -7.09
LogPo/w(WLOGP): -5.51

LogPo/w(MLOGP):-8.76
LogPo/w(SILICOS-IT): -1.74
Consensus LogPo/w:-4.62

Water solubility
ESOL
LogS: 3.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 4.96
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): 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: -12.41
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 1
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
6061641

[NH3+][C@@H](C(=O)Nc1ccccc1)CC(=O)[O-]
Physiochemical Properties
Formula: C10H12N2O3
Mol.Weight: 208.21
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 54.16
TPSA: 96.87


Lipophilicity
LogPo/w(iLOGP): 0.76
LogPo/w(XLOGP3): -2.45
LogPo/w(WLOGP): -1.82

LogPo/w(MLOGP):-3.37
LogPo/w(SILICOS-IT): 0.02
Consensus LogPo/w:-1.37

Water solubility
ESOL
LogS: 0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.800000
Class: Highly soluble

Ali
LogS: 0.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.060000
Class: Highly soluble

SilicosIT
LogS: -1.87
Solubility(mg/ml): 2.800000
Solubility(mol/l): 0.013400
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.92
82303531

O=C([C@H](CS(=O)(=O)N)[NH3+])N[C@H](C(=O)N)C
Physiochemical Properties
Formula: C6H15N4O4S
Mol.Weight: 239.27
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 4
MR: 52.50
TPSA: 168.37


Lipophilicity
LogPo/w(iLOGP): -0.45
LogPo/w(XLOGP3): -3.29
LogPo/w(WLOGP): -3.04

LogPo/w(MLOGP):-6.85
LogPo/w(SILICOS-IT): -2.99
Consensus LogPo/w:-3.33

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

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

SilicosIT
LogS: 0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.670000
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: 1
Egan: 1
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.18
82961226

OCCNC(=O)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C6H12N2O4
Mol.Weight: 176.17
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 38.91
TPSA: 117.10


Lipophilicity
LogPo/w(iLOGP): -0.24
LogPo/w(XLOGP3): -4.80
LogPo/w(WLOGP): -4.15

LogPo/w(MLOGP):-5.49
LogPo/w(SILICOS-IT): -1.50
Consensus LogPo/w:-3.24

Water solubility
ESOL
LogS: 2.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.620000
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: -10.78
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: 2.04
83289868

[O-]C(=O)C[C@H]([NH3+])c1cc2n([nH+]1)CCN2C
Physiochemical Properties
Formula: C9H15N4O2
Mol.Weight: 211.24
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 57.79
TPSA: 90.08


Lipophilicity
LogPo/w(iLOGP): 0.92
LogPo/w(XLOGP3): -3.46
LogPo/w(WLOGP): -3.53

LogPo/w(MLOGP):-3.94
LogPo/w(SILICOS-IT): -0.94
Consensus LogPo/w:-2.19

Water solubility
ESOL
LogS: 0.98
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.580000
Class: Highly soluble

Ali
LogS: 2.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.692000
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: -10.05
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: 3.01
1708196

[NH3+]CC(=O)N[C@H](C(=O)[O-])CC(=O)[O-]
Physiochemical Properties
Formula: C6H9N2O5
Mol.Weight: 189.15
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 37.58
TPSA: 137.00


Lipophilicity
LogPo/w(iLOGP): -1.40
LogPo/w(XLOGP3): -5.14
LogPo/w(WLOGP): -5.40

LogPo/w(MLOGP):-5.57
LogPo/w(SILICOS-IT): -1.85
Consensus LogPo/w:-3.87

Water solubility
ESOL
LogS: 2.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.410000
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: -11.10
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 1
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.20
2169919

[NH3+]CC(=O)N[C@@H](C(=O)[O-])CC(=O)[O-]
Physiochemical Properties
Formula: C6H9N2O5
Mol.Weight: 189.15
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 37.58
TPSA: 137.00


Lipophilicity
LogPo/w(iLOGP): -0.19
LogPo/w(XLOGP3): -5.14
LogPo/w(WLOGP): -5.40

LogPo/w(MLOGP):-5.57
LogPo/w(SILICOS-IT): -1.85
Consensus LogPo/w:-3.63

Water solubility
ESOL
LogS: 2.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.410000
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: -11.10
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 1
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.20
1678871

[NH3+]CC(=O)NCC(=O)NCC(=O)[O-]
Physiochemical Properties
Formula: C6H11N3O4
Mol.Weight: 189.17
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 7
H-bond acceptors: 4
H-bond donors: 3
MR: 40.75
TPSA: 125.97


Lipophilicity
LogPo/w(iLOGP): -0.33
LogPo/w(XLOGP3): -2.68
LogPo/w(WLOGP): -4.79

LogPo/w(MLOGP):-5.98
LogPo/w(SILICOS-IT): -1.85
Consensus LogPo/w:-3.13

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

Ali
LogS: 0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.840000
Class: Highly soluble

SilicosIT
LogS: -0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.771000
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: -9.36
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: 1.59
1761280

[O-]C(=O)[C@@H]([NH3+])/C=C/OCC[NH3+]
Physiochemical Properties
Formula: C6H13N2O3
Mol.Weight: 161.18
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 39.33
TPSA: 104.64


Lipophilicity
LogPo/w(iLOGP): 0.93
LogPo/w(XLOGP3): -3.87
LogPo/w(WLOGP): -3.88

LogPo/w(MLOGP):-8.76
LogPo/w(SILICOS-IT): -1.25
Consensus LogPo/w:-3.37

Water solubility
ESOL
LogS: 1.93
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.120000
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: 2
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.01
1579627

[NH3+]CC(=O)NCC(=O)N[C@H](C(=O)N)C
Physiochemical Properties
Formula: C7H15N4O3
Mol.Weight: 203.22
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.57
Rotatable bonds: 7
H-bond acceptors: 3
H-bond donors: 4
MR: 48.64
TPSA: 128.93


Lipophilicity
LogPo/w(iLOGP): 0.25
LogPo/w(XLOGP3): -2.68
LogPo/w(WLOGP): -3.67

LogPo/w(MLOGP):-6.03
LogPo/w(SILICOS-IT): -1.91
Consensus LogPo/w:-2.81

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

Ali
LogS: 0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.330000
Class: Highly soluble

SilicosIT
LogS: -0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.434000
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.44
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96
82931736

[O-]C(=O)C[C@H](c1nc2c([nH]1)nccc2)N
Physiochemical Properties
Formula: C9H9N4O2
Mol.Weight: 205.19
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 51.01
TPSA: 107.72


Lipophilicity
LogPo/w(iLOGP): 0.16
LogPo/w(XLOGP3): -3.10
LogPo/w(WLOGP): -1.23

LogPo/w(MLOGP):-1.01
LogPo/w(SILICOS-IT): 0.49
Consensus LogPo/w:-0.94

Water solubility
ESOL
LogS: 0.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.930000
Class: Highly soluble

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

SilicosIT
LogS: -2.01
Solubility(mg/ml): 1.990000
Solubility(mol/l): 0.009710
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.75
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: 2.42
83339521

OCCNC(=O)[C@@H](CO)[NH3+]
Physiochemical Properties
Formula: C5H13N2O3
Mol.Weight: 149.17
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 4
MR: 35.44
TPSA: 97.20


Lipophilicity
LogPo/w(iLOGP): 0.47
LogPo/w(XLOGP3): -2.70
LogPo/w(WLOGP): -3.30

LogPo/w(MLOGP):-5.76
LogPo/w(SILICOS-IT): -1.51
Consensus LogPo/w:-2.56

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

Ali
LogS: 1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.430000
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: -9.13
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.88
64219288

[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
LogPo/w(iLOGP): 0.46
LogPo/w(XLOGP3): -4.22
LogPo/w(WLOGP): -3.35

LogPo/w(MLOGP):-5.08
LogPo/w(SILICOS-IT): -1.24
Consensus LogPo/w:-2.69

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
75972910

[NH3+]C[C@@H](Cn1c(C)nc2c1c(ccc2)C(=O)[O-])O
Physiochemical Properties
Formula: C12H15N3O3
Mol.Weight: 249.27
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 65.72
TPSA: 105.82


Lipophilicity
LogPo/w(iLOGP): 1.19
LogPo/w(XLOGP3): -2.54
LogPo/w(WLOGP): -1.69

LogPo/w(MLOGP):-3.55
LogPo/w(SILICOS-IT): 0.34
Consensus LogPo/w:-1.25

Water solubility
ESOL
LogS: 0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.280000
Class: Highly soluble

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

SilicosIT
LogS: -1.78
Solubility(mg/ml): 4.170000
Solubility(mol/l): 0.016700
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.62
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: 2.62
96881840

[NH3+]CC[C@@H]1N(CC[C@@H]1c1ccc(cc1)O)C(=O)C
Physiochemical Properties
Formula: C14H21N2O2
Mol.Weight: 249.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 75.94
TPSA: 68.18


Lipophilicity
LogPo/w(iLOGP): 1.84
LogPo/w(XLOGP3): 0.73
LogPo/w(WLOGP): 0.35

LogPo/w(MLOGP):-2.55
LogPo/w(SILICOS-IT): 1.32
Consensus LogPo/w:0.34

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

Ali
LogS: -1.74
Solubility(mg/ml): 4.530000
Solubility(mol/l): 0.018200
Class: Very soluble

SilicosIT
LogS: -2.60
Solubility(mg/ml): 0.628000
Solubility(mol/l): 0.002520
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.30
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.54
96881900

COc1cccc(c1)[C@H]1CC[C@H](N1C(=O)C)C[NH3+]
Physiochemical Properties
Formula: C14H21N2O2
Mol.Weight: 249.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 75.60
TPSA: 57.18


Lipophilicity
LogPo/w(iLOGP): 2.49
LogPo/w(XLOGP3): 0.84
LogPo/w(WLOGP): 0.28

LogPo/w(MLOGP):-2.55
LogPo/w(SILICOS-IT): 1.47
Consensus LogPo/w:0.51

Water solubility
ESOL
LogS: -1.90
Solubility(mg/ml): 3.160000
Solubility(mol/l): 0.012700
Class: Very soluble

Ali
LogS: -1.62
Solubility(mg/ml): 5.930000
Solubility(mol/l): 0.023800
Class: Very soluble

SilicosIT
LogS: -2.90
Solubility(mg/ml): 0.316000
Solubility(mol/l): 0.001270
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.22
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
2169389

COC(=O)C[C@@H](C(=O)OC)[NH3+]
Physiochemical Properties
Formula: C6H12NO4
Mol.Weight: 162.16
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 37.49
TPSA: 80.24


Lipophilicity
LogPo/w(iLOGP): 1.42
LogPo/w(XLOGP3): -0.93
LogPo/w(WLOGP): -1.67

LogPo/w(MLOGP):-4.27
LogPo/w(SILICOS-IT): -0.53
Consensus LogPo/w:-1.20

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

Ali
LogS: -0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.536000
Class: Very soluble

SilicosIT
LogS: -0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.764000
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.95
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.22
83339738

OC[C@H](C(=O)NC[C@H](O)C)[NH3+]
Physiochemical Properties
Formula: C6H15N2O3
Mol.Weight: 163.19
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 4
MR: 40.25
TPSA: 97.20


Lipophilicity
LogPo/w(iLOGP): 0.98
LogPo/w(XLOGP3): -2.27
LogPo/w(WLOGP): -2.91

LogPo/w(MLOGP):-5.38
LogPo/w(SILICOS-IT): -1.33
Consensus LogPo/w:-2.18

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

Ali
LogS: 0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.800000
Class: Highly soluble

SilicosIT
LogS: 0.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.210000
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: -8.91
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: 2.29
82291609

NC(=O)CNC(=O)[C@H](CS(=O)(=O)N)[NH3+]
Physiochemical Properties
Formula: C5H13N4O4S
Mol.Weight: 225.25
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 4
MR: 47.69
TPSA: 168.37


Lipophilicity
LogPo/w(iLOGP): -1.07
LogPo/w(XLOGP3): -3.69
LogPo/w(WLOGP): -3.43

LogPo/w(MLOGP):-7.23
LogPo/w(SILICOS-IT): -3.10
Consensus LogPo/w:-3.71

Water solubility
ESOL
LogS: 1.48
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 0.74
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.520000
Class: Highly soluble

SilicosIT
LogS: 0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.860000
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: -10.29
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: 2.82
96963131

[NH3+]C[C@@H]1Cc2n(C)nnc2c2c1c([nH]n2)C(=O)[O-]
Physiochemical Properties
Formula: C10H12N6O2
Mol.Weight: 248.24
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.40
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 2
MR: 60.47
TPSA: 127.16


Lipophilicity
LogPo/w(iLOGP): -0.01
LogPo/w(XLOGP3): -3.56
LogPo/w(WLOGP): -2.55

LogPo/w(MLOGP):-4.22
LogPo/w(SILICOS-IT): -0.29
Consensus LogPo/w:-2.13

Water solubility
ESOL
LogS: 0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.840000
Class: Highly soluble

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

SilicosIT
LogS: -1.53
Solubility(mg/ml): 7.390000
Solubility(mol/l): 0.029800
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: -10.34
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: 3.67
82895631

[NH3+]C[C@@H](c1c[nH+]c2n1CCC2)C(=O)[O-]
Physiochemical Properties
Formula: C9H14N3O2
Mol.Weight: 196.23
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 50.42
TPSA: 86.84


Lipophilicity
LogPo/w(iLOGP): 0.88
LogPo/w(XLOGP3): -3.31
LogPo/w(WLOGP): -2.68

LogPo/w(MLOGP):-4.20
LogPo/w(SILICOS-IT): 0.06
Consensus LogPo/w:-1.85

Water solubility
ESOL
LogS: 0.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.170000
Class: Highly soluble

Ali
LogS: 2.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.71
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.194000
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: -9.85
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: 2.97
83051224

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


Lipophilicity
LogPo/w(iLOGP): 1.28
LogPo/w(XLOGP3): -1.92
LogPo/w(WLOGP): -1.65

LogPo/w(MLOGP):-3.94
LogPo/w(SILICOS-IT): 0.43
Consensus LogPo/w:-1.16

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

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

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


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.02
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.90
5131701

OC[C@@H](C(=O)N[C@@H](C(=O)[O-])CO)[NH3+]
Physiochemical Properties
Formula: C6H12N2O5
Mol.Weight: 192.17
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 4
MR: 40.08
TPSA: 137.33


Lipophilicity
LogPo/w(iLOGP): 0.02
LogPo/w(XLOGP3): -4.86
LogPo/w(WLOGP): -5.18

LogPo/w(MLOGP):-6.29
LogPo/w(SILICOS-IT): -2.18
Consensus LogPo/w:-3.70

Water solubility
ESOL
LogS: 2.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -10.92
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
82309515

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


Lipophilicity
LogPo/w(iLOGP): 1.56
LogPo/w(XLOGP3): -0.78
LogPo/w(WLOGP): -0.90

LogPo/w(MLOGP):-2.23
LogPo/w(SILICOS-IT): 1.60
Consensus LogPo/w:-0.15

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

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

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


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.35
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.28
1691327

[NH3+]CC(=O)N[C@H](C(=O)N)CC(C)C
Physiochemical Properties
Formula: C8H18N3O2
Mol.Weight: 188.25
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 50.44
TPSA: 99.83


Lipophilicity
LogPo/w(iLOGP): 0.78
LogPo/w(XLOGP3): -1.04
LogPo/w(WLOGP): -1.76

LogPo/w(MLOGP):-4.39
LogPo/w(SILICOS-IT): -0.64
Consensus LogPo/w:-1.41

Water solubility
ESOL
LogS: 0.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.110000
Class: Highly soluble

Ali
LogS: -0.57
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.270000
Class: Very 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: -8.19
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: 1.94
36135855

[NH3+]CC(=O)N[C@@H](C(=O)N(C)C)C
Physiochemical Properties
Formula: C7H16N3O2
Mol.Weight: 174.22
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 45.83
TPSA: 77.05


Lipophilicity
LogPo/w(iLOGP): 1.39
LogPo/w(XLOGP3): -1.44
LogPo/w(WLOGP): -2.18

LogPo/w(MLOGP):-4.73
LogPo/w(SILICOS-IT): -1.24
Consensus LogPo/w:-1.64

Water solubility
ESOL
LogS: 0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.080000
Class: Highly soluble

Ali
LogS: 0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.110000
Class: Highly soluble

SilicosIT
LogS: -0.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.382000
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: -8.39
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: 1.90
1532605

[NH3+]CC(=O)NCC(=O)NC
Physiochemical Properties
Formula: C5H12N3O2
Mol.Weight: 146.17
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 36.12
TPSA: 85.84


Lipophilicity
LogPo/w(iLOGP): 0.43
LogPo/w(XLOGP3): -2.47
LogPo/w(WLOGP): -2.91

LogPo/w(MLOGP):-5.46
LogPo/w(SILICOS-IT): -1.36
Consensus LogPo/w:-2.35

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

Ali
LogS: 1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.201000
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: -8.95
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.37
82529297

CCCNC(=O)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C7H14N2O3
Mol.Weight: 174.20
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 42.56
TPSA: 96.87


Lipophilicity
LogPo/w(iLOGP): 1.13
LogPo/w(XLOGP3): -3.22
LogPo/w(WLOGP): -2.74

LogPo/w(MLOGP):-4.32
LogPo/w(SILICOS-IT): -0.62
Consensus LogPo/w:-1.95

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

Ali
LogS: 1.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.287000
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: -9.65
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: 1.97
83050125

CC(=O)N1Cc2sccc2[C@H]([C@@H](C1)[NH3+])O
Physiochemical Properties
Formula: C10H15N2O2S
Mol.Weight: 227.30
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 63.50
TPSA: 96.42


Lipophilicity
LogPo/w(iLOGP): 1.14
LogPo/w(XLOGP3): -1.02
LogPo/w(WLOGP): -1.10

LogPo/w(MLOGP):-3.88
LogPo/w(SILICOS-IT): 1.00
Consensus LogPo/w:-0.77

Water solubility
ESOL
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.163000
Class: Very soluble

Ali
LogS: -0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.304000
Class: Very soluble

SilicosIT
LogS: -1.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.086900
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.41
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.32
20286284

NC(=O)C[C@H]1NC(=[NH2+])[C@H](C1=O)C(=O)N
Physiochemical Properties
Formula: C7H11N4O3
Mol.Weight: 199.19
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.43
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 4
MR: 50.64
TPSA: 140.87


Lipophilicity
LogPo/w(iLOGP): -0.97
LogPo/w(XLOGP3): -2.04
LogPo/w(WLOGP): -4.72

LogPo/w(MLOGP):-2.42
LogPo/w(SILICOS-IT): -1.38
Consensus LogPo/w:-2.31

Water solubility
ESOL
LogS: 0.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.560000
Class: Highly soluble

Ali
LogS: -0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.405000
Class: Very soluble

SilicosIT
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.811000
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: -8.96
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 1
Egan: 1
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.86
83014692

[NH3+]C[C@@H](c1nc2c([nH]1)cccn2)CC(=O)[O-]
Physiochemical Properties
Formula: C10H12N4O2
Mol.Weight: 220.23
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 57.07
TPSA: 109.34


Lipophilicity
LogPo/w(iLOGP): 0.57
LogPo/w(XLOGP3): -2.88
LogPo/w(WLOGP): -1.58

LogPo/w(MLOGP):-3.98
LogPo/w(SILICOS-IT): 0.84
Consensus LogPo/w:-1.41

Water solubility
ESOL
LogS: 0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.860000
Class: Highly soluble

Ali
LogS: 1.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.42
Solubility(mg/ml): 0.839000
Solubility(mol/l): 0.003810
Class: 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: 0
Leadlikeness: 1
Synthetic Accessibility: 2.50
5131896

OC[C@H](C(=O)N[C@H](C(=O)[O-])CO)[NH3+]
Physiochemical Properties
Formula: C6H12N2O5
Mol.Weight: 192.17
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 4
MR: 40.08
TPSA: 137.33


Lipophilicity
LogPo/w(iLOGP): 0.59
LogPo/w(XLOGP3): -4.86
LogPo/w(WLOGP): -5.18

LogPo/w(MLOGP):-6.29
LogPo/w(SILICOS-IT): -2.18
Consensus LogPo/w:-3.58

Water solubility
ESOL
LogS: 2.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -10.92
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
82344761

CC[C@H](C(=O)c1cc2c([nH]1)cc(cc2)OC)N
Physiochemical Properties
Formula: C13H16N2O2
Mol.Weight: 232.28
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 67.31
TPSA: 68.11


Lipophilicity
LogPo/w(iLOGP): 2.10
LogPo/w(XLOGP3): 2.06
LogPo/w(WLOGP): 2.10

LogPo/w(MLOGP):0.56
LogPo/w(SILICOS-IT): 2.54
Consensus LogPo/w:1.87

Water solubility
ESOL
LogS: -2.71
Solubility(mg/ml): 0.457000
Solubility(mol/l): 0.001970
Class: Soluble

Ali
LogS: -3.12
Solubility(mg/ml): 0.177000
Solubility(mol/l): 0.000760
Class: Soluble

SilicosIT
LogS: -3.85
Solubility(mg/ml): 0.032900
Solubility(mol/l): 0.000142
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.25
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.35
57537357

CC(C[C@@H](C(=O)NCc1ccc(cc1C)C)[NH3+])C
Physiochemical Properties
Formula: C15H25N2O
Mol.Weight: 249.37
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 77.15
TPSA: 56.74


Lipophilicity
LogPo/w(iLOGP): 2.54
LogPo/w(XLOGP3): 2.58
LogPo/w(WLOGP): 1.42

LogPo/w(MLOGP):-1.32
LogPo/w(SILICOS-IT): 3.08
Consensus LogPo/w:1.66

Water solubility
ESOL
LogS: -2.86
Solubility(mg/ml): 0.343000
Solubility(mol/l): 0.001370
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.094800
Solubility(mol/l): 0.000380
Class: Soluble

SilicosIT
LogS: -4.50
Solubility(mg/ml): 0.007890
Solubility(mol/l): 0.000032
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -5.99
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18
19689715

Nn1c(NCC[NH3+])nncc1=O
Physiochemical Properties
Formula: C5H11N6O
Mol.Weight: 171.18
Heavy atoms: 12
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 44.51
TPSA: 113.47


Lipophilicity
LogPo/w(iLOGP): 0.48
LogPo/w(XLOGP3): -2.34
LogPo/w(WLOGP): -3.18

LogPo/w(MLOGP):-4.68
LogPo/w(SILICOS-IT): -1.95
Consensus LogPo/w:-2.33

Water solubility
ESOL
LogS: 0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.520000
Class: Highly soluble

Ali
LogS: 0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.120000
Class: Highly soluble

SilicosIT
LogS: -0.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.316000
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.01
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.71
83014145

[O-]C(=O)C[C@@H](c1cc2c([nH]1)c(O)ccc2)[NH3+]
Physiochemical Properties
Formula: C11H12N2O3
Mol.Weight: 220.22
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 58.70
TPSA: 103.79


Lipophilicity
LogPo/w(iLOGP): 0.78
LogPo/w(XLOGP3): -2.16
LogPo/w(WLOGP): -1.03

LogPo/w(MLOGP):-3.69
LogPo/w(SILICOS-IT): 1.05
Consensus LogPo/w:-1.01

Water solubility
ESOL
LogS: -0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.865000
Class: Very soluble

Ali
LogS: 0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.240000
Class: Highly soluble

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


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.18
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: 2.28
83014143

[O-]C(=O)C[C@H](c1cc2c([nH]1)c(O)ccc2)[NH3+]
Physiochemical Properties
Formula: C11H12N2O3
Mol.Weight: 220.22
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 58.70
TPSA: 103.79


Lipophilicity
LogPo/w(iLOGP): 0.78
LogPo/w(XLOGP3): -2.16
LogPo/w(WLOGP): -1.03

LogPo/w(MLOGP):-3.69
LogPo/w(SILICOS-IT): 1.05
Consensus LogPo/w:-1.01

Water solubility
ESOL
LogS: -0.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.865000
Class: Very soluble

Ali
LogS: 0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.240000
Class: Highly soluble

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


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.18
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: 2.28
6157424

[NH3+]CC(=O)NCCNC(=O)C[NH3+]
Physiochemical Properties
Formula: C6H16N4O2
Mol.Weight: 176.22
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 7
H-bond acceptors: 2
H-bond donors: 4
MR: 44.89
TPSA: 113.48


Lipophilicity
LogPo/w(iLOGP): -0.09
LogPo/w(XLOGP3): -2.96
LogPo/w(WLOGP): -4.30

LogPo/w(MLOGP):-9.58
LogPo/w(SILICOS-IT): -1.74
Consensus LogPo/w:-3.73

Water solubility
ESOL
LogS: 1.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.166000
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: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.43
96962136

[NH3+]C[C@@H]1Cc2n(C)nnc2c2c1c(no2)C(=O)[O-]
Physiochemical Properties
Formula: C10H11N5O3
Mol.Weight: 249.23
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.40
Rotatable bonds: 2
H-bond acceptors: 6
H-bond donors: 1
MR: 58.39
TPSA: 124.51


Lipophilicity
LogPo/w(iLOGP): 0.83
LogPo/w(XLOGP3): -3.40
LogPo/w(WLOGP): -2.28

LogPo/w(MLOGP):-4.22
LogPo/w(SILICOS-IT): -0.42
Consensus LogPo/w:-1.90

Water solubility
ESOL
LogS: 0.48
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.000000
Class: Highly soluble

Ali
LogS: 1.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.53
Solubility(mg/ml): 7.370000
Solubility(mol/l): 0.029600
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: -10.23
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: 4.03
64219286

[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
LogPo/w(iLOGP): 0.09
LogPo/w(XLOGP3): -4.22
LogPo/w(WLOGP): -3.35

LogPo/w(MLOGP):-5.08
LogPo/w(SILICOS-IT): -1.24
Consensus LogPo/w:-2.76

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
2579083

C[C@@H](C(=O)N)NC(=O)[C@@H]([NH3+])C
Physiochemical Properties
Formula: C6H14N3O2
Mol.Weight: 160.19
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 40.83
TPSA: 99.83


Lipophilicity
LogPo/w(iLOGP): 0.54
LogPo/w(XLOGP3): -2.26
LogPo/w(WLOGP): -2.39

LogPo/w(MLOGP):-5.08
LogPo/w(SILICOS-IT): -1.41
Consensus LogPo/w:-2.12

Water solubility
ESOL
LogS: 0.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.150000
Class: Highly soluble

Ali
LogS: 0.70
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.980000
Class: Highly soluble

SilicosIT
LogS: 0.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.070000
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: -8.88
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
37476171

O=C(C[C@H]([NH3+])C)NCC(=O)N(C)C
Physiochemical Properties
Formula: C8H18N3O2
Mol.Weight: 188.25
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 50.63
TPSA: 77.05


Lipophilicity
LogPo/w(iLOGP): 1.58
LogPo/w(XLOGP3): -1.50
LogPo/w(WLOGP): -1.79

LogPo/w(MLOGP):-4.39
LogPo/w(SILICOS-IT): -0.84
Consensus LogPo/w:-1.39

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

Ali
LogS: 0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.440000
Class: Highly soluble

SilicosIT
LogS: -0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.149000
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.51
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.10
83102064

[NH3+]C[C@H]1CCN([C@@H]1c1cn2c([nH]1)nc(c2)C)C
Physiochemical Properties
Formula: C12H20N5
Mol.Weight: 234.32
Heavy atoms: 17
Aromatic heavy atoms:8
Fraction Csp3: 0.58
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 72.17
TPSA: 63.97


Lipophilicity
LogPo/w(iLOGP): 2.26
LogPo/w(XLOGP3): 0.73
LogPo/w(WLOGP): -0.50

LogPo/w(MLOGP):-3.29
LogPo/w(SILICOS-IT): 0.52
Consensus LogPo/w:-0.05

Water solubility
ESOL
LogS: -1.97
Solubility(mg/ml): 2.520000
Solubility(mol/l): 0.010700
Class: Very soluble

Ali
LogS: -1.65
Solubility(mg/ml): 5.220000
Solubility(mol/l): 0.022300
Class: Very soluble

SilicosIT
LogS: -2.11
Solubility(mg/ml): 1.830000
Solubility(mol/l): 0.007800
Class: Soluble


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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.45
82299631

[O-]C(=O)[C@H]([C@@H](Cc1cc2c([nH]1)cccc2)[NH3+])[NH3+]
Physiochemical Properties
Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 65.45
TPSA: 111.20


Lipophilicity
LogPo/w(iLOGP): 0.91
LogPo/w(XLOGP3): -2.12
LogPo/w(WLOGP): -2.32

LogPo/w(MLOGP):-7.36
LogPo/w(SILICOS-IT): 0.88
Consensus LogPo/w:-2.00

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

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

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


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.23
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69
98095157

C[C@@H](CN(C(=O)N)Cc1c(C)n[nH]c1C)[NH3+]
Physiochemical Properties
Formula: C10H20N5O
Mol.Weight: 226.30
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 62.87
TPSA: 102.65


Lipophilicity
LogPo/w(iLOGP): 0.74
LogPo/w(XLOGP3): -0.77
LogPo/w(WLOGP): -0.61

LogPo/w(MLOGP):-3.90
LogPo/w(SILICOS-IT): 0.15
Consensus LogPo/w:-0.88

Water solubility
ESOL
LogS: -0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.219000
Class: Very soluble

Ali
LogS: -0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.124000
Class: Very soluble

SilicosIT
LogS: -1.83
Solubility(mg/ml): 3.350000
Solubility(mol/l): 0.014800
Class: Soluble


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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
82642528

[NH3+]C[C@H]1CCCN1C(=O)N(CC(=O)N)C
Physiochemical Properties
Formula: C9H19N4O2
Mol.Weight: 215.27
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.78
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 60.43
TPSA: 94.28


Lipophilicity
LogPo/w(iLOGP): 1.25
LogPo/w(XLOGP3): -1.71
LogPo/w(WLOGP): -2.15

LogPo/w(MLOGP):-4.47
LogPo/w(SILICOS-IT): -1.64
Consensus LogPo/w:-1.74

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

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

SilicosIT
LogS: 0.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.530000
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.83
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
34400414

OCCNC(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+]
Physiochemical Properties
Formula: C13H18N3O2
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 4
MR: 70.62
TPSA: 92.76


Lipophilicity
LogPo/w(iLOGP): 1.39
LogPo/w(XLOGP3): 0.29
LogPo/w(WLOGP): -0.57

LogPo/w(MLOGP):-3.81
LogPo/w(SILICOS-IT): 1.49
Consensus LogPo/w:-0.24

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

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

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


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.61
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
83289867

[O-]C(=O)C[C@@H]([NH3+])c1cc2n([nH+]1)CCN2C
Physiochemical Properties
Formula: C9H15N4O2
Mol.Weight: 211.24
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 57.79
TPSA: 90.08


Lipophilicity
LogPo/w(iLOGP): 0.76
LogPo/w(XLOGP3): -3.46
LogPo/w(WLOGP): -3.53

LogPo/w(MLOGP):-3.94
LogPo/w(SILICOS-IT): -0.94
Consensus LogPo/w:-2.22

Water solubility
ESOL
LogS: 0.98
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.580000
Class: Highly soluble

Ali
LogS: 2.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.692000
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: -10.05
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: 3.01
82929537

[O-]C(=O)C[C@H](c1nc2c([nH]1)cccc2)[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: 2
MR: 54.47
TPSA: 96.45


Lipophilicity
LogPo/w(iLOGP): 0.66
LogPo/w(XLOGP3): -2.37
LogPo/w(WLOGP): -1.34

LogPo/w(MLOGP):-3.58
LogPo/w(SILICOS-IT): 1.00
Consensus LogPo/w:-1.12

Water solubility
ESOL
LogS: 0.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.360000
Class: Highly soluble

Ali
LogS: 0.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.630000
Class: Highly soluble

SilicosIT
LogS: -2.38
Solubility(mg/ml): 0.846000
Solubility(mol/l): 0.004120
Class: 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: 2.21
82854281

[O-]C(=O)C[C@@H]([NH3+])c1cn(c[nH+]1)C
Physiochemical Properties
Formula: C7H12N3O2
Mol.Weight: 170.19
Heavy atoms: 12
Aromatic heavy atoms:5
Fraction Csp3: 0.43
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 42.76
TPSA: 86.84


Lipophilicity
LogPo/w(iLOGP): 0.69
LogPo/w(XLOGP3): -3.84
LogPo/w(WLOGP): -3.06

LogPo/w(MLOGP):-4.85
LogPo/w(SILICOS-IT): -0.66
Consensus LogPo/w:-2.35

Water solubility
ESOL
LogS: 1.41
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.61
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.551000
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: -10.06
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: 2.63
76159863

[NH3+]C[C@H](C(=O)[O-])Cc1ccc(c(c1)C(=[NH2+])N)F
Physiochemical Properties
Formula: C11H15FN3O2
Mol.Weight: 240.25
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 61.51
TPSA: 119.38


Lipophilicity
LogPo/w(iLOGP): 0.98
LogPo/w(XLOGP3): -2.44
LogPo/w(WLOGP): -3.14

LogPo/w(MLOGP):-2.26
LogPo/w(SILICOS-IT): 1.04
Consensus LogPo/w:-1.17

Water solubility
ESOL
LogS: 0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.890000
Class: Highly soluble

Ali
LogS: 0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.980000
Class: Highly soluble

SilicosIT
LogS: -2.29
Solubility(mg/ml): 1.230000
Solubility(mol/l): 0.005120
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: -9.50
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: 2.29
83283051

[O-]C(=O)C[C@H](c1c(O)nn(c1C)C)[NH3+]
Physiochemical Properties
Formula: C8H13N3O3
Mol.Weight: 199.21
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 48.85
TPSA: 105.82


Lipophilicity
LogPo/w(iLOGP): 0.84
LogPo/w(XLOGP3): -2.73
LogPo/w(WLOGP): -2.47

LogPo/w(MLOGP):-4.25
LogPo/w(SILICOS-IT): -0.63
Consensus LogPo/w:-1.85

Water solubility
ESOL
LogS: 0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.790000
Class: Highly soluble

Ali
LogS: 1.06
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: -9.45
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: 2.87
82929548

[O-]C(=O)C[C@@H](c1[nH+]c2n(c1)cccc2)[NH3+]
Physiochemical Properties
Formula: C10H12N3O2
Mol.Weight: 206.22
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 54.46
TPSA: 86.32


Lipophilicity
LogPo/w(iLOGP): 1.43
LogPo/w(XLOGP3): -2.62
LogPo/w(WLOGP): -2.15

LogPo/w(MLOGP):-3.85
LogPo/w(SILICOS-IT): -0.08
Consensus LogPo/w:-1.45

Water solubility
ESOL
LogS: 0.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.930000
Class: Highly soluble

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

SilicosIT
LogS: -1.56
Solubility(mg/ml): 5.680000
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: -9.42
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: 2.63
76692823

[NH3+]C[C@H]1[C@@H](O)C[C@H](N([C@H]1C)Cc1ccccc1)C
Physiochemical Properties
Formula: C15H25N2O
Mol.Weight: 249.37
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 79.69
TPSA: 51.11


Lipophilicity
LogPo/w(iLOGP): 2.67
LogPo/w(XLOGP3): 2.00
LogPo/w(WLOGP): 0.36

LogPo/w(MLOGP):-2.03
LogPo/w(SILICOS-IT): 1.33
Consensus LogPo/w:0.87

Water solubility
ESOL
LogS: -2.69
Solubility(mg/ml): 0.504000
Solubility(mol/l): 0.002020
Class: Soluble

Ali
LogS: -2.70
Solubility(mg/ml): 0.498000
Solubility(mol/l): 0.002000
Class: Soluble

SilicosIT
LogS: -2.85
Solubility(mg/ml): 0.348000
Solubility(mol/l): 0.001400
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.40
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.86
83283053

[O-]C(=O)C[C@H](c1c(C)nn(c1O)C)[NH3+]
Physiochemical Properties
Formula: C8H13N3O3
Mol.Weight: 199.21
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 48.85
TPSA: 105.82


Lipophilicity
LogPo/w(iLOGP): 0.57
LogPo/w(XLOGP3): -2.73
LogPo/w(WLOGP): -2.47

LogPo/w(MLOGP):-4.25
LogPo/w(SILICOS-IT): -0.63
Consensus LogPo/w:-1.90

Water solubility
ESOL
LogS: 0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.790000
Class: Highly soluble

Ali
LogS: 1.06
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: -9.45
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: 2.88
74494663

CC[C@@H](C(=O)[O-])O[C@@H](C[NH3+])C
Physiochemical Properties
Formula: C7H15NO3
Mol.Weight: 161.20
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 40.64
TPSA: 77.00


Lipophilicity
LogPo/w(iLOGP): 0.68
LogPo/w(XLOGP3): -2.19
LogPo/w(WLOGP): -1.84

LogPo/w(MLOGP):-3.79
LogPo/w(SILICOS-IT): -0.11
Consensus LogPo/w:-1.45

Water solubility
ESOL
LogS: 0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.420000
Class: Highly soluble

Ali
LogS: 1.10
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): 0.494000
Class: 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: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.55
37495242

[NH3+]CC(=O)N(CC(=O)NC(C)(C)C)C
Physiochemical Properties
Formula: C9H20N3O2
Mol.Weight: 202.27
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.78
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 55.48
TPSA: 77.05


Lipophilicity
LogPo/w(iLOGP): 1.35
LogPo/w(XLOGP3): -0.86
LogPo/w(WLOGP): -1.40

LogPo/w(MLOGP):-4.08
LogPo/w(SILICOS-IT): -0.59
Consensus LogPo/w:-1.11

Water solubility
ESOL
LogS: -0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.698000
Class: Very soluble

Ali
LogS: -0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.529000
Class: Very soluble

SilicosIT
LogS: -1.22
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.060400
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.14
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.72
4545871

CC(C[C@H](C(=O)NCC(=O)N)[NH3+])C
Physiochemical Properties
Formula: C8H18N3O2
Mol.Weight: 188.25
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 50.44
TPSA: 99.83


Lipophilicity
LogPo/w(iLOGP): 1.00
LogPo/w(XLOGP3): -0.70
LogPo/w(WLOGP): -1.76

LogPo/w(MLOGP):-4.39
LogPo/w(SILICOS-IT): -0.64
Consensus LogPo/w:-1.30

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

Ali
LogS: -0.92
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.120000
Class: Very 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: -7.95
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
82639789

CNC(=O)N1[C@@H](C[NH3+])Cc2c1cccc2
Physiochemical Properties
Formula: C11H16N3O
Mol.Weight: 206.26
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 63.41
TPSA: 59.98


Lipophilicity
LogPo/w(iLOGP): 2.16
LogPo/w(XLOGP3): 0.27
LogPo/w(WLOGP): -0.38

LogPo/w(MLOGP):-2.56
LogPo/w(SILICOS-IT): 0.31
Consensus LogPo/w:-0.04

Water solubility
ESOL
LogS: -1.39
Solubility(mg/ml): 8.460000
Solubility(mol/l): 0.041000
Class: Very soluble

Ali
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.081100
Class: Very soluble

SilicosIT
LogS: -2.49
Solubility(mg/ml): 0.661000
Solubility(mol/l): 0.003210
Class: 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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.53
95533463

[NH3+][C@@H](c1n[nH]c(n1)[C@H]1CCCO1)c1ccccc1
Physiochemical Properties
Formula: C13H17N4O
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 68.16
TPSA: 78.44


Lipophilicity
LogPo/w(iLOGP): 1.37
LogPo/w(XLOGP3): 0.78
LogPo/w(WLOGP): 0.34

LogPo/w(MLOGP):-3.23
LogPo/w(SILICOS-IT): 2.11
Consensus LogPo/w:0.27

Water solubility
ESOL
LogS: -2.11
Solubility(mg/ml): 1.920000
Solubility(mol/l): 0.007830
Class: Soluble

Ali
LogS: -2.01
Solubility(mg/ml): 2.410000
Solubility(mol/l): 0.009820
Class: Soluble

SilicosIT
LogS: -3.69
Solubility(mg/ml): 0.049500
Solubility(mol/l): 0.000202
Class: Soluble


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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.60
39058599

[O-][S@](=O)C[C@@H](C(=O)OC)N
Physiochemical Properties
Formula: C4H8NO4S
Mol.Weight: 166.18
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 33.33
TPSA: 111.66


Lipophilicity
LogPo/w(iLOGP): 2.07
LogPo/w(XLOGP3): -1.59
LogPo/w(WLOGP): -0.77

LogPo/w(MLOGP):-1.37
LogPo/w(SILICOS-IT): -1.96
Consensus LogPo/w:-0.72

Water solubility
ESOL
LogS: 0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.490000
Class: Highly soluble

Ali
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.567000
Class: Very soluble

SilicosIT
LogS: 0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.260000
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.44
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.10
36894910

CNC(=O)[C@H](Oc1ccc(cc1C[NH3+])Cl)C
Physiochemical Properties
Formula: C11H16ClN2O2
Mol.Weight: 243.71
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 64.30
TPSA: 65.97


Lipophilicity
LogPo/w(iLOGP): 2.20
LogPo/w(XLOGP3): 1.37
LogPo/w(WLOGP): 0.44

LogPo/w(MLOGP):-2.43
LogPo/w(SILICOS-IT): 1.77
Consensus LogPo/w:0.67

Water solubility
ESOL
LogS: -2.16
Solubility(mg/ml): 1.680000
Solubility(mol/l): 0.006890
Class: Soluble

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

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


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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
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
LogPo/w(iLOGP): 0.83
LogPo/w(XLOGP3): -2.24
LogPo/w(WLOGP): -3.04

LogPo/w(MLOGP):-5.47
LogPo/w(SILICOS-IT): -1.59
Consensus LogPo/w:-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
96962173

[NH3+]C[C@@H]1Cc2oc(nc2c2c1c(no2)C(=O)[O-])C
Physiochemical Properties
Formula: C11H11N3O4
Mol.Weight: 249.22
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 6
H-bond donors: 1
MR: 58.57
TPSA: 119.83


Lipophilicity
LogPo/w(iLOGP): 1.10
LogPo/w(XLOGP3): -2.36
LogPo/w(WLOGP): -1.12

LogPo/w(MLOGP):-4.35
LogPo/w(SILICOS-IT): 1.00
Consensus LogPo/w:-1.15

Water solubility
ESOL
LogS: -0.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.665000
Class: Very soluble

Ali
LogS: 0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.410000
Class: Highly soluble

SilicosIT
LogS: -2.73
Solubility(mg/ml): 0.464000
Solubility(mol/l): 0.001860
Class: 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: 4.02
82530082

[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
LogPo/w(iLOGP): 1.02
LogPo/w(XLOGP3): -3.13
LogPo/w(WLOGP): -2.35

LogPo/w(MLOGP):-3.99
LogPo/w(SILICOS-IT): -0.55
Consensus LogPo/w:-1.80

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
82943621

[O-]C(=O)C[C@H]([NH3+])c1cn2c(n1)n(cc2)C
Physiochemical Properties
Formula: C9H12N4O2
Mol.Weight: 208.22
Heavy atoms: 15
Aromatic heavy atoms:8
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 52.82
TPSA: 90.00


Lipophilicity
LogPo/w(iLOGP): 1.25
LogPo/w(XLOGP3): -2.93
LogPo/w(WLOGP): -2.23

LogPo/w(MLOGP):-4.25
LogPo/w(SILICOS-IT): -1.09
Consensus LogPo/w:-1.85

Water solubility
ESOL
LogS: 0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.300000
Class: Highly soluble

Ali
LogS: 1.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.465000
Class: 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: 2.86
83364581

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


Lipophilicity
LogPo/w(iLOGP): 0.37
LogPo/w(XLOGP3): -0.80
LogPo/w(WLOGP): -1.66

LogPo/w(MLOGP):-4.30
LogPo/w(SILICOS-IT): -0.29
Consensus LogPo/w:-1.34

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

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

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


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

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03
83112366

[NH3+]C[C@@H]1CC[C@@H](N1C(=O)C)c1ccc(cc1)F
Physiochemical Properties
Formula: C13H18FN2O
Mol.Weight: 237.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 69.07
TPSA: 47.95


Lipophilicity
LogPo/w(iLOGP): 2.33
LogPo/w(XLOGP3): 0.97
LogPo/w(WLOGP): 0.83

LogPo/w(MLOGP):-1.83
LogPo/w(SILICOS-IT): 1.85
Consensus LogPo/w:0.83

Water solubility
ESOL
LogS: -1.99
Solubility(mg/ml): 2.450000
Solubility(mol/l): 0.010300
Class: Very soluble

Ali
LogS: -1.56
Solubility(mg/ml): 6.460000
Solubility(mol/l): 0.027200
Class: Very soluble

SilicosIT
LogS: -3.05
Solubility(mg/ml): 0.211000
Solubility(mol/l): 0.000891
Class: Soluble


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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
38324958

[NH3+]Cc1ccccc1c1ncc[nH]1
Physiochemical Properties
Formula: C10H12N3
Mol.Weight: 174.22
Heavy atoms: 13
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 52.95
TPSA: 56.32


Lipophilicity
LogPo/w(iLOGP): 1.46
LogPo/w(XLOGP3): 0.58
LogPo/w(WLOGP): 0.67

LogPo/w(MLOGP):-2.94
LogPo/w(SILICOS-IT): 2.17
Consensus LogPo/w:0.39

Water solubility
ESOL
LogS: -1.78
Solubility(mg/ml): 2.890000
Solubility(mol/l): 0.016600
Class: Very soluble

Ali
LogS: -1.34
Solubility(mg/ml): 8.040000
Solubility(mol/l): 0.046200
Class: Very soluble

SilicosIT
LogS: -3.79
Solubility(mg/ml): 0.028000
Solubility(mol/l): 0.000161
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: -6.95
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.54
76137631

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


Lipophilicity
LogPo/w(iLOGP): 1.12
LogPo/w(XLOGP3): -3.80
LogPo/w(WLOGP): -3.63

LogPo/w(MLOGP):-4.42
LogPo/w(SILICOS-IT): -0.34
Consensus LogPo/w:-2.22

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

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

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


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -10.46
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.32
82638870

NCc1nccnc1n1cnc(n1)C#N
Physiochemical Properties
Formula: C8H7N7
Mol.Weight: 201.19
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.12
Rotatable bonds: 2
H-bond acceptors: 6
H-bond donors: 1
MR: 49.34
TPSA: 106.30


Lipophilicity
LogPo/w(iLOGP): 1.17
LogPo/w(XLOGP3): -1.20
LogPo/w(WLOGP): -0.76

LogPo/w(MLOGP):-1.62
LogPo/w(SILICOS-IT): -0.45
Consensus LogPo/w:-0.57

Water solubility
ESOL
LogS: -0.74
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.181000
Class: Very soluble

Ali
LogS: -0.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.290000
Class: Very soluble

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.270000
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: Yes
Log Kp: -8.38
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.70
82529298

CCCNC(=O)[C@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C7H14N2O3
Mol.Weight: 174.20
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 42.56
TPSA: 96.87


Lipophilicity
LogPo/w(iLOGP): 0.94
LogPo/w(XLOGP3): -3.22
LogPo/w(WLOGP): -2.74

LogPo/w(MLOGP):-4.32
LogPo/w(SILICOS-IT): -0.62
Consensus LogPo/w:-1.99

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

Ali
LogS: 1.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.54
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.287000
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: -9.65
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: 1.97
37481585

[NH3+][C@H](C(=O)NC(C)(C)C)CC(=O)N
Physiochemical Properties
Formula: C8H18N3O2
Mol.Weight: 188.25
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 50.48
TPSA: 99.83


Lipophilicity
LogPo/w(iLOGP): 0.92
LogPo/w(XLOGP3): -1.50
LogPo/w(WLOGP): -1.61

LogPo/w(MLOGP):-4.39
LogPo/w(SILICOS-IT): -0.79
Consensus LogPo/w:-1.48

Water solubility
ESOL
LogS: 0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.850000
Class: Highly soluble

Ali
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.811000
Class: Very soluble

SilicosIT
LogS: -0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.167000
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.51
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.03
83320758

[NH3+]C[C@@H](c1[nH+]c(c2n1CCC2)C)CC(=O)[O-]
Physiochemical Properties
Formula: C11H18N3O2
Mol.Weight: 224.28
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 60.19
TPSA: 86.84


Lipophilicity
LogPo/w(iLOGP): 1.48
LogPo/w(XLOGP3): -2.86
LogPo/w(WLOGP): -1.98

LogPo/w(MLOGP):-3.61
LogPo/w(SILICOS-IT): 0.89
Consensus LogPo/w:-1.22

Water solubility
ESOL
LogS: 0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.020000
Class: Highly soluble

Ali
LogS: 1.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.51
Solubility(mg/ml): 6.960000
Solubility(mol/l): 0.031000
Class: Soluble


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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.18
82291611

NC(=O)CNC(=O)[C@@H](CS(=O)(=O)N)[NH3+]
Physiochemical Properties
Formula: C5H13N4O4S
Mol.Weight: 225.25
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 4
MR: 47.69
TPSA: 168.37


Lipophilicity
LogPo/w(iLOGP): -0.95
LogPo/w(XLOGP3): -3.69
LogPo/w(WLOGP): -3.43

LogPo/w(MLOGP):-7.23
LogPo/w(SILICOS-IT): -3.10
Consensus LogPo/w:-3.68

Water solubility
ESOL
LogS: 1.48
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 0.74
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.520000
Class: Highly soluble

SilicosIT
LogS: 0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.860000
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: -10.29
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: 2.82
83012350

[NH3+]C[C@@H]1CC[C@@H](N1C(=O)C)c1cccnc1
Physiochemical Properties
Formula: C12H18N3O
Mol.Weight: 220.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 66.91
TPSA: 60.84


Lipophilicity
LogPo/w(iLOGP): 1.80
LogPo/w(XLOGP3): -0.20
LogPo/w(WLOGP): -0.33

LogPo/w(MLOGP):-3.36
LogPo/w(SILICOS-IT): 0.89
Consensus LogPo/w:-0.24

Water solubility
ESOL
LogS: -1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.069300
Class: Very soluble

Ali
LogS: -0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.239000
Class: Very soluble

SilicosIT
LogS: -2.40
Solubility(mg/ml): 0.881000
Solubility(mol/l): 0.004000
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: -7.79
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.63
83012319

[NH3+]C[C@@H]1CC[C@@H](N1C(=O)C)c1ccccn1
Physiochemical Properties
Formula: C12H18N3O
Mol.Weight: 220.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 66.91
TPSA: 60.84


Lipophilicity
LogPo/w(iLOGP): 1.87
LogPo/w(XLOGP3): -0.17
LogPo/w(WLOGP): -0.33

LogPo/w(MLOGP):-3.36
LogPo/w(SILICOS-IT): 0.89
Consensus LogPo/w:-0.22

Water solubility
ESOL
LogS: -1.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.066300
Class: Very soluble

Ali
LogS: -0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.223000
Class: Very soluble

SilicosIT
LogS: -2.40
Solubility(mg/ml): 0.881000
Solubility(mol/l): 0.004000
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: -7.76
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.70
83050127

CC(=O)N1Cc2sccc2[C@@H]([C@H](C1)[NH3+])O
Physiochemical Properties
Formula: C10H15N2O2S
Mol.Weight: 227.30
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 63.50
TPSA: 96.42


Lipophilicity
LogPo/w(iLOGP): 1.78
LogPo/w(XLOGP3): -1.02
LogPo/w(WLOGP): -1.10

LogPo/w(MLOGP):-3.88
LogPo/w(SILICOS-IT): 1.00
Consensus LogPo/w:-0.65

Water solubility
ESOL
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.163000
Class: Very soluble

Ali
LogS: -0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.304000
Class: Very soluble

SilicosIT
LogS: -1.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.086900
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.41
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.32
1737952

[NH3+]CC(=O)N[C@@H](C(=O)[O-])CC(=O)N
Physiochemical Properties
Formula: C6H11N3O4
Mol.Weight: 189.17
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 40.66
TPSA: 139.96


Lipophilicity
LogPo/w(iLOGP): -0.63
LogPo/w(XLOGP3): -4.95
LogPo/w(WLOGP): -4.66

LogPo/w(MLOGP):-5.98
LogPo/w(SILICOS-IT): -2.09
Consensus LogPo/w:-3.66

Water solubility
ESOL
LogS: 2.50
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.65
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.510000
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: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18
83052049

[NH3+]C[C@@H](c1c(C)[nH+]c2n1CCO2)CC(=O)[O-]
Physiochemical Properties
Formula: C10H16N3O3
Mol.Weight: 226.25
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 56.91
TPSA: 96.07


Lipophilicity
LogPo/w(iLOGP): 0.93
LogPo/w(XLOGP3): -3.21
LogPo/w(WLOGP): -2.53

LogPo/w(MLOGP):-4.04
LogPo/w(SILICOS-IT): 0.30
Consensus LogPo/w:-1.71

Water solubility
ESOL
LogS: 0.81
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.490000
Class: Highly soluble

Ali
LogS: 1.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.107000
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: -9.96
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: 3.45
82365715

CC[C@H](C(=O)c1cc2c([nH]1)cccc2F)N
Physiochemical Properties
Formula: C12H13FN2O
Mol.Weight: 220.24
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 60.77
TPSA: 58.88


Lipophilicity
LogPo/w(iLOGP): 2.01
LogPo/w(XLOGP3): 2.19
LogPo/w(WLOGP): 2.65

LogPo/w(MLOGP):1.28
LogPo/w(SILICOS-IT): 2.92
Consensus LogPo/w:2.21

Water solubility
ESOL
LogS: -2.80
Solubility(mg/ml): 0.346000
Solubility(mol/l): 0.001570
Class: Soluble

Ali
LogS: -3.06
Solubility(mg/ml): 0.192000
Solubility(mol/l): 0.000870
Class: Soluble

SilicosIT
LogS: -4.00
Solubility(mg/ml): 0.022000
Solubility(mol/l): 0.000100
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.09
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.50
76009888

[NH3+]CCn1c(CCC(=O)[O-])nc2c1ccc(c2)[O-]
Physiochemical Properties
Formula: C12H14N3O3
Mol.Weight: 248.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 64.31
TPSA: 108.65


Lipophilicity
LogPo/w(iLOGP): 0.67
LogPo/w(XLOGP3): -2.41
LogPo/w(WLOGP): -0.90

LogPo/w(MLOGP):-3.55
LogPo/w(SILICOS-IT): 0.51
Consensus LogPo/w:-1.13

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

Ali
LogS: 0.67
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.660000
Class: Highly soluble

SilicosIT
LogS: -2.15
Solubility(mg/ml): 1.760000
Solubility(mol/l): 0.007080
Class: 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: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
83046150

[NH3+]C[C@@H]1CC[C@@H](N1C(=O)C)c1cccs1
Physiochemical Properties
Formula: C11H17N2OS
Mol.Weight: 225.33
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.55
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 66.99
TPSA: 76.19


Lipophilicity
LogPo/w(iLOGP): 2.08
LogPo/w(XLOGP3): 0.58
LogPo/w(WLOGP): 0.34

LogPo/w(MLOGP):-2.74
LogPo/w(SILICOS-IT): 2.08
Consensus LogPo/w:0.47

Water solubility
ESOL
LogS: -1.65
Solubility(mg/ml): 5.030000
Solubility(mol/l): 0.022300
Class: Very soluble

Ali
LogS: -1.75
Solubility(mg/ml): 3.980000
Solubility(mol/l): 0.017700
Class: Very soluble

SilicosIT
LogS: -2.04
Solubility(mg/ml): 2.060000
Solubility(mol/l): 0.009120
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: -7.26
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.02
2391100

[O-]C(=O)CNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C
Physiochemical Properties
Formula: C8H15N3O4
Mol.Weight: 217.22
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.62
Rotatable bonds: 7
H-bond acceptors: 4
H-bond donors: 3
MR: 50.37
TPSA: 125.97


Lipophilicity
LogPo/w(iLOGP): 0.65
LogPo/w(XLOGP3): -3.91
LogPo/w(WLOGP): -4.01

LogPo/w(MLOGP):-5.29
LogPo/w(SILICOS-IT): -1.46
Consensus LogPo/w:-2.80

Water solubility
ESOL
LogS: 1.74
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: -0.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.661000
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: -10.40
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.45
37046883

[NH3+]CC(=O)Nc1ccc(c(c1)C(=O)[O-])Cl
Physiochemical Properties
Formula: C9H9ClN2O3
Mol.Weight: 228.63
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.11
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 54.75
TPSA: 96.87


Lipophilicity
LogPo/w(iLOGP): 0.94
LogPo/w(XLOGP3): -1.82
LogPo/w(WLOGP): -1.31

LogPo/w(MLOGP):-2.83
LogPo/w(SILICOS-IT): 0.63
Consensus LogPo/w:-0.88

Water solubility
ESOL
LogS: -0.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.720000
Class: Very soluble

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

SilicosIT
LogS: -2.44
Solubility(mg/ml): 0.828000
Solubility(mol/l): 0.003620
Class: 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: 1.62
1703665

COC(=O)C[C@H](C(=O)OC)[NH3+]
Physiochemical Properties
Formula: C6H12NO4
Mol.Weight: 162.16
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 37.49
TPSA: 80.24


Lipophilicity
LogPo/w(iLOGP): 1.48
LogPo/w(XLOGP3): -0.93
LogPo/w(WLOGP): -1.67

LogPo/w(MLOGP):-4.27
LogPo/w(SILICOS-IT): -0.53
Consensus LogPo/w:-1.18

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

Ali
LogS: -0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.536000
Class: Very soluble

SilicosIT
LogS: -0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.764000
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.95
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.22
83338231

[O-]C(=O)C[C@@H](c1cc2n([nH+]1)CCCCN2C)[NH3+]
Physiochemical Properties
Formula: C11H19N4O2
Mol.Weight: 239.29
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 67.40
TPSA: 90.08


Lipophilicity
LogPo/w(iLOGP): 1.47
LogPo/w(XLOGP3): -2.74
LogPo/w(WLOGP): -2.75

LogPo/w(MLOGP):-3.34
LogPo/w(SILICOS-IT): -0.46
Consensus LogPo/w:-1.56

Water solubility
ESOL
LogS: 0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.420000
Class: Highly soluble

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

SilicosIT
LogS: -0.72
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.191000
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: -9.71
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.36
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
LogPo/w(iLOGP): 1.33
LogPo/w(XLOGP3): -1.83
LogPo/w(WLOGP): -0.72

LogPo/w(MLOGP):-3.41
LogPo/w(SILICOS-IT): 1.56
Consensus LogPo/w:-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
75619225

[O-]C(=O)[C@H]([C@@H](Cc1ccccc1O)[NH3+])[NH3+]
Physiochemical Properties
Formula: C10H15N2O3
Mol.Weight: 211.24
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 55.61
TPSA: 115.64


Lipophilicity
LogPo/w(iLOGP): 1.00
LogPo/w(XLOGP3): -2.64
LogPo/w(WLOGP): -3.09

LogPo/w(MLOGP):-7.38
LogPo/w(SILICOS-IT): -0.24
Consensus LogPo/w:-2.47

Water solubility
ESOL
LogS: 0.48
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.030000
Class: Highly soluble

Ali
LogS: 0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.750000
Class: Highly soluble

SilicosIT
LogS: -0.99
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.103000
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: -9.46
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: 2.31
83036694

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


Lipophilicity
LogPo/w(iLOGP): 1.32
LogPo/w(XLOGP3): -2.08
LogPo/w(WLOGP): -1.62

LogPo/w(MLOGP):-3.94
LogPo/w(SILICOS-IT): 0.43
Consensus LogPo/w:-1.18

Water solubility
ESOL
LogS: -0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.833000
Class: Very soluble

Ali
LogS: 0.49
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.080000
Class: Highly soluble

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


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.13
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
40481881

[O-]C(=O)C[C@H](NC(=O)[C@@H]([NH3+])C)C
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
LogPo/w(iLOGP): 0.42
LogPo/w(XLOGP3): -3.32
LogPo/w(WLOGP): -2.74

LogPo/w(MLOGP):-4.32
LogPo/w(SILICOS-IT): -0.79
Consensus LogPo/w:-2.15

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: 2.23
83367337

C[C@H]1CCc2c(C1)sc(n2)[C@H](CC(=O)N)[NH3+]
Physiochemical Properties
Formula: C11H18N3OS
Mol.Weight: 240.35
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 65.81
TPSA: 111.86


Lipophilicity
LogPo/w(iLOGP): 1.72
LogPo/w(XLOGP3): 0.25
LogPo/w(WLOGP): 0.10

LogPo/w(MLOGP):-3.59
LogPo/w(SILICOS-IT): 2.29
Consensus LogPo/w:0.16

Water solubility
ESOL
LogS: -1.52
Solubility(mg/ml): 7.240000
Solubility(mol/l): 0.030100
Class: Very soluble

Ali
LogS: -2.16
Solubility(mg/ml): 1.660000
Solubility(mol/l): 0.006920
Class: Soluble

SilicosIT
LogS: -2.25
Solubility(mg/ml): 1.350000
Solubility(mol/l): 0.005610
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: -7.59
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: 4.02
83321935

[O-]C(=O)C[C@@H](c1cc2n([nH+]1)CCCN2C)[NH3+]
Physiochemical Properties
Formula: C10H17N4O2
Mol.Weight: 225.27
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 62.59
TPSA: 90.08


Lipophilicity
LogPo/w(iLOGP): 1.12
LogPo/w(XLOGP3): -3.10
LogPo/w(WLOGP): -3.14

LogPo/w(MLOGP):-3.63
LogPo/w(SILICOS-IT): -0.70
Consensus LogPo/w:-1.89

Water solubility
ESOL
LogS: 0.68
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.820000
Class: Highly soluble

Ali
LogS: 1.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

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


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.88
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.12
83007243

[NH3+]C[C@@H]1CC[C@@H](N1C(=O)C)c1ccccc1
Physiochemical Properties
Formula: C13H19N2O
Mol.Weight: 219.30
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 69.11
TPSA: 47.95


Lipophilicity
LogPo/w(iLOGP): 2.22
LogPo/w(XLOGP3): 0.87
LogPo/w(WLOGP): 0.28

LogPo/w(MLOGP):-2.23
LogPo/w(SILICOS-IT): 1.44
Consensus LogPo/w:0.51

Water solubility
ESOL
LogS: -1.83
Solubility(mg/ml): 3.260000
Solubility(mol/l): 0.014900
Class: Very soluble

Ali
LogS: -1.46
Solubility(mg/ml): 7.590000
Solubility(mol/l): 0.034600
Class: Very soluble

SilicosIT
LogS: -2.77
Solubility(mg/ml): 0.372000
Solubility(mol/l): 0.001690
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: -7.02
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
95533458

[NH3+][C@@H](c1n[nH]c(n1)C(C)(C)C)c1ccccc1
Physiochemical Properties
Formula: C13H19N4
Mol.Weight: 231.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 69.07
TPSA: 69.21


Lipophilicity
LogPo/w(iLOGP): 1.70
LogPo/w(XLOGP3): 2.28
LogPo/w(WLOGP): 1.11

LogPo/w(MLOGP):-1.99
LogPo/w(SILICOS-IT): 2.50
Consensus LogPo/w:1.12

Water solubility
ESOL
LogS: -2.99
Solubility(mg/ml): 0.236000
Solubility(mol/l): 0.001020
Class: Soluble

Ali
LogS: -3.37
Solubility(mg/ml): 0.098500
Solubility(mol/l): 0.000426
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.011900
Solubility(mol/l): 0.000052
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.09
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.04
82303529

O=C([C@@H](CS(=O)(=O)N)[NH3+])N[C@H](C(=O)N)C
Physiochemical Properties
Formula: C6H15N4O4S
Mol.Weight: 239.27
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 4
MR: 52.50
TPSA: 168.37


Lipophilicity
LogPo/w(iLOGP): -0.76
LogPo/w(XLOGP3): -3.29
LogPo/w(WLOGP): -3.04

LogPo/w(MLOGP):-6.85
LogPo/w(SILICOS-IT): -2.99
Consensus LogPo/w:-3.39

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

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

SilicosIT
LogS: 0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.670000
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: 1
Egan: 1
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.18
54071362

[O-]C(=O)[C@H](N(C(=O)C[C@H]([NH3+])C)C)C
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: 1
MR: 47.46
TPSA: 88.08


Lipophilicity
LogPo/w(iLOGP): 1.38
LogPo/w(XLOGP3): -3.13
LogPo/w(WLOGP): -2.40

LogPo/w(MLOGP):-3.99
LogPo/w(SILICOS-IT): -0.84
Consensus LogPo/w:-1.80

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

Ali
LogS: 1.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.430000
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: 2.25
37915000

CC[C@H]1CCCN1C(=O)CNC(=O)C[NH3+]
Physiochemical Properties
Formula: C10H20N3O2
Mol.Weight: 214.28
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.80
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 62.05
TPSA: 77.05


Lipophilicity
LogPo/w(iLOGP): 1.82
LogPo/w(XLOGP3): -0.39
LogPo/w(WLOGP): -1.64

LogPo/w(MLOGP):-4.16
LogPo/w(SILICOS-IT): -0.01
Consensus LogPo/w:-0.88

Water solubility
ESOL
LogS: -0.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.297000
Class: Very soluble

Ali
LogS: -0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.172000
Class: Very soluble

SilicosIT
LogS: -1.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.050800
Class: Soluble


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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24
82948866

[O-]C(=O)C[C@H](c1[nH+]cc2n1CCCC2)N
Physiochemical Properties
Formula: C10H15N3O2
Mol.Weight: 209.24
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 53.97
TPSA: 85.22


Lipophilicity
LogPo/w(iLOGP): 0.96
LogPo/w(XLOGP3): -3.12
LogPo/w(WLOGP): -1.55

LogPo/w(MLOGP):-0.22
LogPo/w(SILICOS-IT): 0.30
Consensus LogPo/w:-0.72

Water solubility
ESOL
LogS: 0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.020000
Class: Highly soluble

Ali
LogS: 1.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.99
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.101000
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.79
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: 3.01
32501151

[NH3+]CCNC(=O)C[NH3+]
Physiochemical Properties
Formula: C4H13N3O
Mol.Weight: 119.17
Heavy atoms: 8
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 32.27
TPSA: 84.38


Lipophilicity
LogPo/w(iLOGP): 0.31
LogPo/w(XLOGP3): -2.31
LogPo/w(WLOGP): -3.41

LogPo/w(MLOGP):-9.02
LogPo/w(SILICOS-IT): -1.43
Consensus LogPo/w:-3.17

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

Ali
LogS: 1.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.32
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.474000
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: -8.67
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 3
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.03
37476295

C[C@H](C(=O)N)NC(=O)C[C@H]([NH3+])C
Physiochemical Properties
Formula: C7H16N3O2
Mol.Weight: 174.22
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 45.64
TPSA: 99.83


Lipophilicity
LogPo/w(iLOGP): 0.77
LogPo/w(XLOGP3): -2.09
LogPo/w(WLOGP): -2.00

LogPo/w(MLOGP):-4.73
LogPo/w(SILICOS-IT): -1.03
Consensus LogPo/w:-1.82

Water solubility
ESOL
LogS: 0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.330000
Class: Highly soluble

Ali
LogS: 0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.320000
Class: Highly soluble

SilicosIT
LogS: -0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.413000
Class: 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: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
82638951

OCCN(C(=O)N1CCC[C@@H]1C[NH3+])C
Physiochemical Properties
Formula: C9H20N3O2
Mol.Weight: 202.27
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.89
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 58.69
TPSA: 71.42


Lipophilicity
LogPo/w(iLOGP): 1.88
LogPo/w(XLOGP3): -1.34
LogPo/w(WLOGP): -1.64

LogPo/w(MLOGP):-3.95
LogPo/w(SILICOS-IT): -0.98
Consensus LogPo/w:-1.21

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

Ali
LogS: 0.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.190000
Class: Highly soluble

SilicosIT
LogS: -0.05
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.885000
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.49
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.50
61842403

N#Cc1ncn(n1)c1nc2n(c1C[NH3+])ccs2
Physiochemical Properties
Formula: C9H8N7S
Mol.Weight: 246.27
Heavy atoms: 17
Aromatic heavy atoms:13
Fraction Csp3: 0.11
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 61.63
TPSA: 127.68


Lipophilicity
LogPo/w(iLOGP): 1.86
LogPo/w(XLOGP3): 0.88
LogPo/w(WLOGP): -0.56

LogPo/w(MLOGP):-4.16
LogPo/w(SILICOS-IT): 0.21
Consensus LogPo/w:-0.35

Water solubility
ESOL
LogS: -2.36
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004410
Class: Soluble

Ali
LogS: -3.15
Solubility(mg/ml): 0.176000
Solubility(mol/l): 0.000715
Class: Soluble

SilicosIT
LogS: -1.65
Solubility(mg/ml): 5.500000
Solubility(mol/l): 0.022300
Class: Soluble


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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.11
76121954

[NH3+]C[C@H](Cn1c(nc2c1CCCC2)C(=O)C)O
Physiochemical Properties
Formula: C12H20N3O2
Mol.Weight: 238.31
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 65.86
TPSA: 82.76


Lipophilicity
LogPo/w(iLOGP): 1.88
LogPo/w(XLOGP3): -0.51
LogPo/w(WLOGP): -0.43

LogPo/w(MLOGP):-4.14
LogPo/w(SILICOS-IT): 1.15
Consensus LogPo/w:-0.41

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

Ali
LogS: -0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.174000
Class: Very soluble

SilicosIT
LogS: -1.79
Solubility(mg/ml): 3.900000
Solubility(mol/l): 0.016400
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.12
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.43
82639181

CCn1cc(c(n1)c1ccccn1)C[NH3+]
Physiochemical Properties
Formula: C11H15N4
Mol.Weight: 203.26
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 60.46
TPSA: 58.35


Lipophilicity
LogPo/w(iLOGP): 2.12
LogPo/w(XLOGP3): 0.02
LogPo/w(WLOGP): 0.55

LogPo/w(MLOGP):-3.36
LogPo/w(SILICOS-IT): 1.38
Consensus LogPo/w:0.14

Water solubility
ESOL
LogS: -1.46
Solubility(mg/ml): 7.090000
Solubility(mol/l): 0.034900
Class: Very soluble

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

SilicosIT
LogS: -3.40
Solubility(mg/ml): 0.081300
Solubility(mol/l): 0.000400
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.53
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.50
83351946

COC[C@@H](C(=O)NCc1cccc(c1)C)[NH3+]
Physiochemical Properties
Formula: C12H19N2O2
Mol.Weight: 223.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 63.65
TPSA: 65.97


Lipophilicity
LogPo/w(iLOGP): 2.16
LogPo/w(XLOGP3): 0.38
LogPo/w(WLOGP): -0.28

LogPo/w(MLOGP):-2.96
LogPo/w(SILICOS-IT): 1.49
Consensus LogPo/w:0.16

Water solubility
ESOL
LogS: -1.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.045200
Class: Very soluble

Ali
LogS: -1.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.046700
Class: Very soluble

SilicosIT
LogS: -3.42
Solubility(mg/ml): 0.085100
Solubility(mol/l): 0.000381
Class: Soluble


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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09
83356630

NC(=O)C[C@@H](c1scc(n1)CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C8H11N3O3S
Mol.Weight: 229.26
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 53.17
TPSA: 151.99


Lipophilicity
LogPo/w(iLOGP): 0.31
LogPo/w(XLOGP3): -4.05
LogPo/w(WLOGP): -2.73

LogPo/w(MLOGP):-5.42
LogPo/w(SILICOS-IT): 0.62
Consensus LogPo/w:-2.26

Water solubility
ESOL
LogS: 1.37
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.172000
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: -10.57
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: 3.21
72236512

[n-]1nc(nc1Cn1cncn1)C[NH3+]
Physiochemical Properties
Formula: C6H9N7
Mol.Weight: 179.18
Heavy atoms: 13
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 43.61
TPSA: 97.02


Lipophilicity
LogPo/w(iLOGP): 0.41
LogPo/w(XLOGP3): -1.41
LogPo/w(WLOGP): -2.34

LogPo/w(MLOGP):-5.33
LogPo/w(SILICOS-IT): -0.41
Consensus LogPo/w:-1.81

Water solubility
ESOL
LogS: -0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.368000
Class: Very soluble

Ali
LogS: -0.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.749000
Class: Very soluble

SilicosIT
LogS: -1.47
Solubility(mg/ml): 6.090000
Solubility(mol/l): 0.034000
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: -8.39
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: 2.60
76575516

NCC(=O)[C@H]1CCC[NH+]1C
Physiochemical Properties
Formula: C7H15N2O
Mol.Weight: 143.21
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.86
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 44.33
TPSA: 47.53


Lipophilicity
LogPo/w(iLOGP): 1.37
LogPo/w(XLOGP3): -0.37
LogPo/w(WLOGP): -2.19

LogPo/w(MLOGP):-4.14
LogPo/w(SILICOS-IT): 0.11
Consensus LogPo/w:-1.04

Water solubility
ESOL
LogS: -0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.434000
Class: Very soluble

Ali
LogS: -0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.683000
Class: Very soluble

SilicosIT
LogS: -0.45
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.354000
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: -7.44
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.85
82522356

[O-]C(=O)C[C@@H]([NH3+])C(=O)NC
Physiochemical Properties
Formula: C5H10N2O3
Mol.Weight: 146.14
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 32.95
TPSA: 96.87


Lipophilicity
LogPo/w(iLOGP): 0.19
LogPo/w(XLOGP3): -4.12
LogPo/w(WLOGP): -3.52

LogPo/w(MLOGP):-5.05
LogPo/w(SILICOS-IT): -1.36
Consensus LogPo/w:-2.77

Water solubility
ESOL
LogS: 2.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.69
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.930000
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: -10.12
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.78
83009693

[O-]C(=O)C[C@@H](c1cn2c([nH+]1)ccc(c2)C)[NH3+]
Physiochemical Properties
Formula: C11H14N3O2
Mol.Weight: 220.25
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 59.43
TPSA: 86.32


Lipophilicity
LogPo/w(iLOGP): 1.55
LogPo/w(XLOGP3): -1.73
LogPo/w(WLOGP): -1.84

LogPo/w(MLOGP):-3.55
LogPo/w(SILICOS-IT): 0.40
Consensus LogPo/w:-1.03

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

Ali
LogS: 0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.700000
Class: Highly soluble

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


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.87
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: 2.71
1731777

[O-]C(=O)CNC(=O)[C@@H](CC(=O)[O-])[NH3+]
Physiochemical Properties
Formula: C6H9N2O5
Mol.Weight: 189.15
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 37.58
TPSA: 137.00


Lipophilicity
LogPo/w(iLOGP): -0.23
LogPo/w(XLOGP3): -4.52
LogPo/w(WLOGP): -5.40

LogPo/w(MLOGP):-5.57
LogPo/w(SILICOS-IT): -1.85
Consensus LogPo/w:-3.51

Water solubility
ESOL
LogS: 2.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.26
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.87
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.410000
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: -10.66
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 1
Muegge: 2
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.04
4523461

[O-]C(=O)C[C@H](C(=O)N[C@H](C(=O)[O-])C)[NH3+]
Physiochemical Properties
Formula: C7H11N2O5
Mol.Weight: 203.17
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.57
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 2
MR: 42.39
TPSA: 137.00


Lipophilicity
LogPo/w(iLOGP): 0.30
LogPo/w(XLOGP3): -4.12
LogPo/w(WLOGP): -5.01

LogPo/w(MLOGP):-5.22
LogPo/w(SILICOS-IT): -1.67
Consensus LogPo/w:-3.14

Water solubility
ESOL
LogS: 1.89
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.840000
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -10.46
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 1
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
96963730

Cc1ncc(s1)C(=O)[C@@H](Cc1ccccn1)N
Physiochemical Properties
Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 67.07
TPSA: 97.11


Lipophilicity
LogPo/w(iLOGP): 1.88
LogPo/w(XLOGP3): 1.42
LogPo/w(WLOGP): 1.60

LogPo/w(MLOGP):-0.29
LogPo/w(SILICOS-IT): 3.12
Consensus LogPo/w:1.55

Water solubility
ESOL
LogS: -2.48
Solubility(mg/ml): 0.814000
Solubility(mol/l): 0.003290
Class: Soluble

Ali
LogS: -3.06
Solubility(mg/ml): 0.213000
Solubility(mol/l): 0.000863
Class: Soluble

SilicosIT
LogS: -3.88
Solubility(mg/ml): 0.033000
Solubility(mol/l): 0.000133
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.80
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.16
19272152

[NH3+][C@@H](c1nc2c([nH]1)cccc2)Cc1c[nH]cn1
Physiochemical Properties
Formula: C12H14N5
Mol.Weight: 228.27
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 66.46
TPSA: 85.00


Lipophilicity
LogPo/w(iLOGP): 0.89
LogPo/w(XLOGP3): 0.55
LogPo/w(WLOGP): 0.49

LogPo/w(MLOGP):-3.53
LogPo/w(SILICOS-IT): 2.21
Consensus LogPo/w:0.12

Water solubility
ESOL
LogS: -2.01
Solubility(mg/ml): 2.210000
Solubility(mol/l): 0.009700
Class: Soluble

Ali
LogS: -1.91
Solubility(mg/ml): 2.830000
Solubility(mol/l): 0.012400
Class: Very soluble

SilicosIT
LogS: -4.37
Solubility(mg/ml): 0.009780
Solubility(mol/l): 0.000043
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.30
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.79
82459443

CCn1nc(cc(c1=O)[C@@H]([NH3+])C)c1ccccn1
Physiochemical Properties
Formula: C13H17N4O
Mol.Weight: 245.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.31
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 71.54
TPSA: 75.42


Lipophilicity
LogPo/w(iLOGP): 2.29
LogPo/w(XLOGP3): 0.89
LogPo/w(WLOGP): 0.30

LogPo/w(MLOGP):-2.94
LogPo/w(SILICOS-IT): 1.63
Consensus LogPo/w:0.43

Water solubility
ESOL
LogS: -2.22
Solubility(mg/ml): 1.490000
Solubility(mol/l): 0.006070
Class: Soluble

Ali
LogS: -2.06
Solubility(mg/ml): 2.140000
Solubility(mol/l): 0.008740
Class: Soluble

SilicosIT
LogS: -3.75
Solubility(mg/ml): 0.043200
Solubility(mol/l): 0.000176
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.16
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.30
83367336

C[C@@H]1CCc2c(C1)sc(n2)[C@H](CC(=O)N)[NH3+]
Physiochemical Properties
Formula: C11H18N3OS
Mol.Weight: 240.35
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 65.81
TPSA: 111.86


Lipophilicity
LogPo/w(iLOGP): 1.73
LogPo/w(XLOGP3): 0.25
LogPo/w(WLOGP): 0.10

LogPo/w(MLOGP):-3.59
LogPo/w(SILICOS-IT): 2.29
Consensus LogPo/w:0.16

Water solubility
ESOL
LogS: -1.52
Solubility(mg/ml): 7.240000
Solubility(mol/l): 0.030100
Class: Very soluble

Ali
LogS: -2.16
Solubility(mg/ml): 1.660000
Solubility(mol/l): 0.006920
Class: Soluble

SilicosIT
LogS: -2.25
Solubility(mg/ml): 1.350000
Solubility(mol/l): 0.005610
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: -7.59
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: 4.02
82952950

[O-]C(=O)C[C@H]([NH3+])c1c(C)n2c([nH+]1)OCC2
Physiochemical Properties
Formula: C9H14N3O3
Mol.Weight: 212.23
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 52.10
TPSA: 96.07


Lipophilicity
LogPo/w(iLOGP): 1.02
LogPo/w(XLOGP3): -3.43
LogPo/w(WLOGP): -2.90

LogPo/w(MLOGP):-4.34
LogPo/w(SILICOS-IT): -0.05
Consensus LogPo/w:-1.94

Water solubility
ESOL
LogS: 0.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.050000
Class: Highly soluble

Ali
LogS: 1.99
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): 0.273000
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: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.36
82949812

[NH3+]C[C@@H]1CCN([C@H]1Cc1ncnn1C)C
Physiochemical Properties
Formula: C10H20N5
Mol.Weight: 210.30
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.80
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 63.75
TPSA: 61.59


Lipophilicity
LogPo/w(iLOGP): 1.94
LogPo/w(XLOGP3): -0.15
LogPo/w(WLOGP): -1.46

LogPo/w(MLOGP):-3.40
LogPo/w(SILICOS-IT): -0.20
Consensus LogPo/w:-0.65

Water solubility
ESOL
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.079800
Class: Very soluble

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

SilicosIT
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.055700
Class: 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: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.39
40857015

CC[C@H](C(=O)Nc1c(C)nn(c1C)C)[NH3+]
Physiochemical Properties
Formula: C10H19N4O
Mol.Weight: 211.28
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 61.31
TPSA: 74.56


Lipophilicity
LogPo/w(iLOGP): 1.92
LogPo/w(XLOGP3): 0.23
LogPo/w(WLOGP): -0.19

LogPo/w(MLOGP):-3.63
LogPo/w(SILICOS-IT): 0.50
Consensus LogPo/w:-0.24

Water solubility
ESOL
LogS: -1.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.052800
Class: Very soluble

Ali
LogS: -1.36
Solubility(mg/ml): 9.320000
Solubility(mol/l): 0.044100
Class: Very soluble

SilicosIT
LogS: -2.06
Solubility(mg/ml): 1.840000
Solubility(mol/l): 0.008690
Class: Soluble


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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.62
83285199

[O-]C(=O)C[C@H]([NH3+])c1c[nH]c2c1c[nH+]cc2
Physiochemical Properties
Formula: C10H12N3O2
Mol.Weight: 206.22
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 55.36
TPSA: 97.70


Lipophilicity
LogPo/w(iLOGP): 0.64
LogPo/w(XLOGP3): -2.91
LogPo/w(WLOGP): -1.92

LogPo/w(MLOGP):-4.25
LogPo/w(SILICOS-IT): 1.00
Consensus LogPo/w:-1.49

Water solubility
ESOL
LogS: 0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.940000
Class: Highly soluble

Ali
LogS: 1.42
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.38
Solubility(mg/ml): 0.850000
Solubility(mol/l): 0.004120
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.62
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: 2.18
83102016

[NH3+]CC[C@@H]1N(CC[C@H]1c1ccccn1)C(=O)C
Physiochemical Properties
Formula: C13H20N3O
Mol.Weight: 234.32
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 71.71
TPSA: 60.84


Lipophilicity
LogPo/w(iLOGP): 2.06
LogPo/w(XLOGP3): 0.05
LogPo/w(WLOGP): 0.04

LogPo/w(MLOGP):-3.08
LogPo/w(SILICOS-IT): 1.25
Consensus LogPo/w:0.06

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

Ali
LogS: -0.88
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.132000
Class: Very soluble

SilicosIT
LogS: -2.80
Solubility(mg/ml): 0.369000
Solubility(mol/l): 0.001570
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: -7.69
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: 2.91
36862951

NC(=O)CN(C(=O)c1[nH]cc(c1)N)C
Physiochemical Properties
Formula: C8H12N4O2
Mol.Weight: 196.21
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 50.81
TPSA: 105.21


Lipophilicity
LogPo/w(iLOGP): 0.59
LogPo/w(XLOGP3): -1.23
LogPo/w(WLOGP): -0.84

LogPo/w(MLOGP):-1.61
LogPo/w(SILICOS-IT): -0.82
Consensus LogPo/w:-0.78

Water solubility
ESOL
LogS: -0.28
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.523000
Class: Very soluble

Ali
LogS: -0.48
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.328000
Class: Very soluble

SilicosIT
LogS: -0.92
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.120000
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.37
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: 1.81
37476169

CNC(=O)CNC(=O)C[C@H]([NH3+])C
Physiochemical Properties
Formula: C7H16N3O2
Mol.Weight: 174.22
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 45.73
TPSA: 85.84


Lipophilicity
LogPo/w(iLOGP): 1.40
LogPo/w(XLOGP3): -2.13
LogPo/w(WLOGP): -2.13

LogPo/w(MLOGP):-4.73
LogPo/w(SILICOS-IT): -0.79
Consensus LogPo/w:-1.68

Water solubility
ESOL
LogS: 0.82
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.570000
Class: Highly soluble

Ali
LogS: 0.86
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.190000
Class: Highly soluble

SilicosIT
LogS: -1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.070600
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.88
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: 2.00
82597460

[NH3+]CCCN(c1ccc2c(c1)[nH]c(n2)C)C
Physiochemical Properties
Formula: C12H19N4
Mol.Weight: 219.31
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.42
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 68.85
TPSA: 59.56


Lipophilicity
LogPo/w(iLOGP): 1.66
LogPo/w(XLOGP3): 1.43
LogPo/w(WLOGP): 0.94

LogPo/w(MLOGP):-2.64
LogPo/w(SILICOS-IT): 1.86
Consensus LogPo/w:0.65

Water solubility
ESOL
LogS: -2.25
Solubility(mg/ml): 1.230000
Solubility(mol/l): 0.005590
Class: Soluble

Ali
LogS: -2.29
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.005180
Class: Soluble

SilicosIT
LogS: -3.88
Solubility(mg/ml): 0.028600
Solubility(mol/l): 0.000130
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: -6.62
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00
83329623

[O-]C(=O)C[C@@H](c1nc(C)nc2c1cccc2)[NH3+]
Physiochemical Properties
Formula: C12H13N3O2
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 62.88
TPSA: 93.55


Lipophilicity
LogPo/w(iLOGP): 1.64
LogPo/w(XLOGP3): -2.42
LogPo/w(WLOGP): -0.96

LogPo/w(MLOGP):-3.31
LogPo/w(SILICOS-IT): 1.43
Consensus LogPo/w:-0.72

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

Ali
LogS: 1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.900000
Class: Highly soluble

SilicosIT
LogS: -3.19
Solubility(mg/ml): 0.149000
Solubility(mol/l): 0.000644
Class: 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: 2.39
96963158

[NH3+]C[C@@H]1Cc2[nH+]c([nH]c2c2c1c(no2)C(=O)[O-])C
Physiochemical Properties
Formula: C11H13N4O3
Mol.Weight: 249.25
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.36
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 3
MR: 61.55
TPSA: 123.73


Lipophilicity
LogPo/w(iLOGP): 0.80
LogPo/w(XLOGP3): -2.63
LogPo/w(WLOGP): -1.96

LogPo/w(MLOGP):-4.35
LogPo/w(SILICOS-IT): 1.13
Consensus LogPo/w:-1.40

Water solubility
ESOL
LogS: -0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.983000
Class: Very soluble

Ali
LogS: 0.58
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.800000
Class: Highly soluble

SilicosIT
LogS: -2.73
Solubility(mg/ml): 0.467000
Solubility(mol/l): 0.001870
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: -9.69
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 4.01
14419016

CO[C@H]1OC[C@@H]([C@H]([C@@H]1O)[NH3+])O
Physiochemical Properties
Formula: C6H14NO4
Mol.Weight: 164.18
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 3
MR: 37.30
TPSA: 86.56


Lipophilicity
LogPo/w(iLOGP): 0.89
LogPo/w(XLOGP3): -2.24
LogPo/w(WLOGP): -2.68

LogPo/w(MLOGP):-5.62
LogPo/w(SILICOS-IT): -1.53
Consensus LogPo/w:-2.24

Water solubility
ESOL
LogS: 0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.160000
Class: Highly soluble

Ali
LogS: 0.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.030000
Class: Highly soluble

SilicosIT
LogS: 1.30
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: -8.89
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: 3.88
82352878

[NH3+]C[C@@H]1Cc2[nH]cnc2c2c1c(n[nH]2)C(=O)[O-]
Physiochemical Properties
Formula: C10H11N5O2
Mol.Weight: 233.23
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.30
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 3
MR: 57.78
TPSA: 125.13


Lipophilicity
LogPo/w(iLOGP): 0.39
LogPo/w(XLOGP3): -3.19
LogPo/w(WLOGP): -1.96

LogPo/w(MLOGP):-4.65
LogPo/w(SILICOS-IT): 0.79
Consensus LogPo/w:-1.72

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

Ali
LogS: 1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.34
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004590
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: -9.99
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: 3.41
83303317

[O-]C(=O)C[C@H](c1cn(c2c1nccc2)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: 59.37
TPSA: 85.59


Lipophilicity
LogPo/w(iLOGP): 1.29
LogPo/w(XLOGP3): -2.87
LogPo/w(WLOGP): -1.33

LogPo/w(MLOGP):-3.69
LogPo/w(SILICOS-IT): 0.44
Consensus LogPo/w:-1.23

Water solubility
ESOL
LogS: 0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.460000
Class: Highly soluble

Ali
LogS: 1.63
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
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: -9.68
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
37482072

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


Lipophilicity
LogPo/w(iLOGP): 0.31
LogPo/w(XLOGP3): -2.74
LogPo/w(WLOGP): -3.03

LogPo/w(MLOGP):-5.54
LogPo/w(SILICOS-IT): -1.55
Consensus LogPo/w:-2.51

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

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

SilicosIT
LogS: 0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.470000
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.41
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
83340242

COC(=O)CNC(=O)[C@H]([NH3+])CO
Physiochemical Properties
Formula: C6H13N2O4
Mol.Weight: 177.18
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 40.37
TPSA: 103.27


Lipophilicity
LogPo/w(iLOGP): -0.14
LogPo/w(XLOGP3): -2.10
LogPo/w(WLOGP): -3.12

LogPo/w(MLOGP):-5.49
LogPo/w(SILICOS-IT): -1.35
Consensus LogPo/w:-2.44

Water solubility
ESOL
LogS: 0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.030000
Class: Highly soluble

Ali
LogS: 0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.880000
Class: Highly soluble

SilicosIT
LogS: 0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.320000
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: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.11
54071357

[O-]C(=O)[C@@H](N(C(=O)C[C@@H]([NH3+])C)C)C
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: 1
MR: 47.46
TPSA: 88.08


Lipophilicity
LogPo/w(iLOGP): 1.38
LogPo/w(XLOGP3): -3.13
LogPo/w(WLOGP): -2.40

LogPo/w(MLOGP):-3.99
LogPo/w(SILICOS-IT): -0.84
Consensus LogPo/w:-1.80

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

Ali
LogS: 1.85
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 0.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.430000
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: 2.25
34212754

OCCNC(=O)C[NH3+]
Physiochemical Properties
Formula: C4H11N2O2
Mol.Weight: 119.14
Heavy atoms: 8
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 29.47
TPSA: 76.97


Lipophilicity
LogPo/w(iLOGP): 0.35
LogPo/w(XLOGP3): -2.05
LogPo/w(WLOGP): -2.66

LogPo/w(MLOGP):-5.34
LogPo/w(SILICOS-IT): -1.19
Consensus LogPo/w:-2.18

Water solubility
ESOL
LogS: 0.98
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.480000
Class: Highly soluble

Ali
LogS: 0.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.110000
Class: Highly soluble

SilicosIT
LogS: -0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.778000
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: -8.48
Druglikeness
Lipinski: 0
Ghose: 4
Veber: 0
Egan: 0
Muegge: 3
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.07
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
LogPo/w(iLOGP): 1.45
LogPo/w(XLOGP3): -2.41
LogPo/w(WLOGP): -2.21

LogPo/w(MLOGP):-3.19
LogPo/w(SILICOS-IT): 0.76
Consensus LogPo/w:-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
3125898

CCOC(=O)[C@H]([NH3+])CC(=O)N
Physiochemical Properties
Formula: C6H13N2O3
Mol.Weight: 161.18
Heavy atoms: 11
Aromatic heavy atoms:0
Fraction Csp3: 0.67
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 39.11
TPSA: 97.03


Lipophilicity
LogPo/w(iLOGP): 0.74
LogPo/w(XLOGP3): -1.55
LogPo/w(WLOGP): -1.96

LogPo/w(MLOGP):-4.67
LogPo/w(SILICOS-IT): -0.92
Consensus LogPo/w:-1.67

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

Ali
LogS: 0.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.050000
Class: Highly soluble

SilicosIT
LogS: -0.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.925000
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.38
Druglikeness
Lipinski: 0
Ghose: 2
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.20
37622946

[NH3+][C@@H](C(=O)NC1CCCCCCC1)CC(=O)N
Physiochemical Properties
Formula: C12H24N3O2
Mol.Weight: 242.34
Heavy atoms: 17
Aromatic heavy atoms:0
Fraction Csp3: 0.83
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 67.56
TPSA: 99.83


Lipophilicity
LogPo/w(iLOGP): 1.67
LogPo/w(XLOGP3): 0.41
LogPo/w(WLOGP): -0.30

LogPo/w(MLOGP):-3.59
LogPo/w(SILICOS-IT): 0.41
Consensus LogPo/w:-0.28

Water solubility
ESOL
LogS: -1.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.053600
Class: Very soluble

Ali
LogS: -2.07
Solubility(mg/ml): 2.050000
Solubility(mol/l): 0.008450
Class: Soluble

SilicosIT
LogS: -1.57
Solubility(mg/ml): 6.580000
Solubility(mol/l): 0.027200
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.49
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.53
14418939

O[C@@H]1CO[C@H]([C@@H]([C@H]1O)[NH3+])O
Physiochemical Properties
Formula: C5H12NO4
Mol.Weight: 150.15
Heavy atoms: 10
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 0
H-bond acceptors: 4
H-bond donors: 4
MR: 32.57
TPSA: 97.56


Lipophilicity
LogPo/w(iLOGP): 0.01
LogPo/w(XLOGP3): -3.28
LogPo/w(WLOGP): -3.33

LogPo/w(MLOGP):-6.00
LogPo/w(SILICOS-IT): -1.93
Consensus LogPo/w:-2.91

Water solubility
ESOL
LogS: 1.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 1.80
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 2.02
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: -9.54
Druglikeness
Lipinski: 0
Ghose: 3
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.72
95533244

Fc1ccc(cc1)[C@H](c1[nH]nc(n1)C(C)C)N
Physiochemical Properties
Formula: C12H15FN4
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 63.08
TPSA: 67.59


Lipophilicity
LogPo/w(iLOGP): 1.66
LogPo/w(XLOGP3): 1.84
LogPo/w(WLOGP): 2.21

LogPo/w(MLOGP):1.42
LogPo/w(SILICOS-IT): 2.71
Consensus LogPo/w:1.97

Water solubility
ESOL
LogS: -2.73
Solubility(mg/ml): 0.434000
Solubility(mol/l): 0.001850
Class: Soluble

Ali
LogS: -2.88
Solubility(mg/ml): 0.309000
Solubility(mol/l): 0.001320
Class: Soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.015500
Solubility(mol/l): 0.000066
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.42
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.92
51581563

[NH3+]Cc1ccc(cc1Sc1ncn[nH]1)C
Physiochemical Properties
Formula: C10H13N4S
Mol.Weight: 221.30
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 60.84
TPSA: 94.51


Lipophilicity
LogPo/w(iLOGP): 1.63
LogPo/w(XLOGP3): 1.61
LogPo/w(WLOGP): 0.85

LogPo/w(MLOGP):-2.30
LogPo/w(SILICOS-IT): 2.17
Consensus LogPo/w:0.79

Water solubility
ESOL
LogS: -2.57
Solubility(mg/ml): 0.594000
Solubility(mol/l): 0.002690
Class: Soluble

Ali
LogS: -3.21
Solubility(mg/ml): 0.138000
Solubility(mol/l): 0.000621
Class: Soluble

SilicosIT
LogS: -3.93
Solubility(mg/ml): 0.025900
Solubility(mol/l): 0.000117
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.51
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
95533461

N[C@@H](c1[nH]nc(n1)[C@@H]1CCCO1)c1ccccc1
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 66.90
TPSA: 76.82


Lipophilicity
LogPo/w(iLOGP): 1.92
LogPo/w(XLOGP3): 0.78
LogPo/w(WLOGP): 1.06

LogPo/w(MLOGP):0.86
LogPo/w(SILICOS-IT): 2.11
Consensus LogPo/w:1.35

Water solubility
ESOL
LogS: -2.10
Solubility(mg/ml): 1.940000
Solubility(mol/l): 0.007940
Class: Soluble

Ali
LogS: -1.97
Solubility(mg/ml): 2.590000
Solubility(mol/l): 0.010600
Class: Very soluble

SilicosIT
LogS: -3.69
Solubility(mg/ml): 0.049300
Solubility(mol/l): 0.000202
Class: Soluble


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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.57
83343239

NC(=O)C[C@@H](c1sc(c(n1)C)C)[NH3+]
Physiochemical Properties
Formula: C8H14N3OS
Mol.Weight: 200.28
Heavy atoms: 13
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 53.50
TPSA: 111.86


Lipophilicity
LogPo/w(iLOGP): 0.95
LogPo/w(XLOGP3): -0.47
LogPo/w(WLOGP): -0.41

LogPo/w(MLOGP):-4.50
LogPo/w(SILICOS-IT): 1.73
Consensus LogPo/w:-0.54

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

Ali
LogS: -1.41
Solubility(mg/ml): 7.750000
Solubility(mol/l): 0.038700
Class: Very soluble

SilicosIT
LogS: -1.76
Solubility(mg/ml): 3.500000
Solubility(mol/l): 0.017500
Class: Soluble


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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.34
82898528

[NH3+]CCC(=O)c1cn2c(n1)OCCC2
Physiochemical Properties
Formula: C9H14N3O2
Mol.Weight: 196.23
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 51.64
TPSA: 71.76


Lipophilicity
LogPo/w(iLOGP): 1.57
LogPo/w(XLOGP3): -0.61
LogPo/w(WLOGP): -0.52

LogPo/w(MLOGP):-4.34
LogPo/w(SILICOS-IT): 0.50
Consensus LogPo/w:-0.68

Water solubility
ESOL
LogS: -0.74
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.183000
Class: Very soluble

Ali
LogS: -0.43
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.376000
Class: Very soluble

SilicosIT
LogS: -1.38
Solubility(mg/ml): 8.110000
Solubility(mol/l): 0.041300
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.93
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: 2.79
82952933

[O-]C(=O)C[C@@H](c1cn2c([nH+]1)OCCC2)[NH3+]
Physiochemical Properties
Formula: C9H14N3O3
Mol.Weight: 212.23
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.56
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 51.94
TPSA: 96.07


Lipophilicity
LogPo/w(iLOGP): 1.06
LogPo/w(XLOGP3): -3.47
LogPo/w(WLOGP): -2.82

LogPo/w(MLOGP):-4.34
LogPo/w(SILICOS-IT): -0.28
Consensus LogPo/w:-1.97

Water solubility
ESOL
LogS: 0.98
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.590000
Class: Highly soluble

Ali
LogS: 2.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.351000
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: -10.06
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
82961298

C[C@H](CNC(=O)[C@@H](CC(=O)[O-])[NH3+])O
Physiochemical Properties
Formula: C7H14N2O4
Mol.Weight: 190.20
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.71
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 43.72
TPSA: 117.10


Lipophilicity
LogPo/w(iLOGP): 0.38
LogPo/w(XLOGP3): -4.37
LogPo/w(WLOGP): -3.77

LogPo/w(MLOGP):-5.13
LogPo/w(SILICOS-IT): -1.31
Consensus LogPo/w:-2.84

Water solubility
ESOL
LogS: 2.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

Ali
LogS: 2.52
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): 2.420000
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -10.56
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
82890766

OC[C@@H](c1cc2c([nH]1)c(O)ccc2)[NH3+]
Physiochemical Properties
Formula: C10H13N2O2
Mol.Weight: 193.22
Heavy atoms: 14
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 4
MR: 55.22
TPSA: 83.89


Lipophilicity
LogPo/w(iLOGP): 1.05
LogPo/w(XLOGP3): -0.06
LogPo/w(WLOGP): -0.18

LogPo/w(MLOGP):-3.88
LogPo/w(SILICOS-IT): 1.16
Consensus LogPo/w:-0.38

Water solubility
ESOL
LogS: -1.34
Solubility(mg/ml): 8.750000
Solubility(mol/l): 0.045300
Class: Very soluble

Ali
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.056200
Class: Very soluble

SilicosIT
LogS: -2.23
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.005870
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.52
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25
83371469

COC(=O)c1sc(nc1C)[C@H](CC(=O)N)[NH3+]
Physiochemical Properties
Formula: C9H14N3O3S
Mol.Weight: 244.29
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.44
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 59.81
TPSA: 138.16


Lipophilicity
LogPo/w(iLOGP): 1.35
LogPo/w(XLOGP3): -0.69
LogPo/w(WLOGP): -0.93

LogPo/w(MLOGP):-4.84
LogPo/w(SILICOS-IT): 1.25
Consensus LogPo/w:-0.77

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

Ali
LogS: -1.74
Solubility(mg/ml): 4.480000
Solubility(mol/l): 0.018300
Class: Very soluble

SilicosIT
LogS: -1.45
Solubility(mg/ml): 8.690000
Solubility(mol/l): 0.035600
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: -8.28
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: 3.55
96964013

[NH3+]C[C@@H]1Cc2[nH]c(cc2c2c1c(no2)C(=O)[O-])C
Physiochemical Properties
Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 62.86
TPSA: 109.59


Lipophilicity
LogPo/w(iLOGP): 1.30
LogPo/w(XLOGP3): -2.02
LogPo/w(WLOGP): -0.78

LogPo/w(MLOGP):-3.68
LogPo/w(SILICOS-IT): 1.66
Consensus LogPo/w:-0.70

Water solubility
ESOL
LogS: -0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.417000
Class: Very soluble

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

SilicosIT
LogS: -3.10
Solubility(mg/ml): 0.197000
Solubility(mol/l): 0.000796
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.24
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: 3.87
49547781

CCC[C@@H](C(=O)Nc1sc2c(n1)CCC2)[NH3+]
Physiochemical Properties
Formula: C11H18N3OS
Mol.Weight: 240.35
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 67.44
TPSA: 97.87


Lipophilicity
LogPo/w(iLOGP): 1.99
LogPo/w(XLOGP3): 1.56
LogPo/w(WLOGP): 0.79

LogPo/w(MLOGP):-2.92
LogPo/w(SILICOS-IT): 2.75
Consensus LogPo/w:0.84

Water solubility
ESOL
LogS: -2.21
Solubility(mg/ml): 1.470000
Solubility(mol/l): 0.006110
Class: Soluble

Ali
LogS: -3.23
Solubility(mg/ml): 0.143000
Solubility(mol/l): 0.000595
Class: Soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.231000
Solubility(mol/l): 0.000959
Class: Soluble


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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.57
83355647

NC(=O)C[C@@H](c1nc(c(s1)C(C)C)C)[NH3+]
Physiochemical Properties
Formula: C10H18N3OS
Mol.Weight: 228.33
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 63.11
TPSA: 111.86


Lipophilicity
LogPo/w(iLOGP): 1.60
LogPo/w(XLOGP3): 0.29
LogPo/w(WLOGP): 0.41

LogPo/w(MLOGP):-3.88
LogPo/w(SILICOS-IT): 2.29
Consensus LogPo/w:0.14

Water solubility
ESOL
LogS: -1.42
Solubility(mg/ml): 8.660000
Solubility(mol/l): 0.037900
Class: Very soluble

Ali
LogS: -2.20
Solubility(mg/ml): 1.440000
Solubility(mol/l): 0.006290
Class: Soluble

SilicosIT
LogS: -2.20
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.006370
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: -7.49
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: 3.65
82636608

[NH3+]C[C@@H]1Cc2c(N1C(=O)N)cccc2
Physiochemical Properties
Formula: C10H14N3O
Mol.Weight: 192.24
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.30
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 58.50
TPSA: 73.97


Lipophilicity
LogPo/w(iLOGP): 1.24
LogPo/w(XLOGP3): -0.13
LogPo/w(WLOGP): -0.64

LogPo/w(MLOGP):-2.85
LogPo/w(SILICOS-IT): -0.11
Consensus LogPo/w:-0.50

Water solubility
ESOL
LogS: -1.14
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.073300
Class: Very soluble

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

SilicosIT
LogS: -1.69
Solubility(mg/ml): 3.910000
Solubility(mol/l): 0.020300
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.56
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: 2.31
83367333

NC(=O)C[C@@H](c1nc2c(s1)CCCCC2)[NH3+]
Physiochemical Properties
Formula: C11H18N3OS
Mol.Weight: 240.35
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.64
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 65.81
TPSA: 111.86


Lipophilicity
LogPo/w(iLOGP): 1.52
LogPo/w(XLOGP3): 0.35
LogPo/w(WLOGP): 0.25

LogPo/w(MLOGP):-3.59
LogPo/w(SILICOS-IT): 2.47
Consensus LogPo/w:0.20

Water solubility
ESOL
LogS: -1.58
Solubility(mg/ml): 6.270000
Solubility(mol/l): 0.026100
Class: Very soluble

Ali
LogS: -2.26
Solubility(mg/ml): 1.310000
Solubility(mol/l): 0.005450
Class: Soluble

SilicosIT
LogS: -2.37
Solubility(mg/ml): 1.020000
Solubility(mol/l): 0.004240
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: -7.52
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.78
83377368

[NH3+][C@@H](c1nnc(o1)[C@H]1CC1(C)C)Cc1nc[nH]c1
Physiochemical Properties
Formula: C12H18N5O
Mol.Weight: 248.30
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.58
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 66.49
TPSA: 95.24


Lipophilicity
LogPo/w(iLOGP): 1.86
LogPo/w(XLOGP3): 0.22
LogPo/w(WLOGP): 0.51

LogPo/w(MLOGP):-3.46
LogPo/w(SILICOS-IT): 2.01
Consensus LogPo/w:0.23

Water solubility
ESOL
LogS: -1.67
Solubility(mg/ml): 5.370000
Solubility(mol/l): 0.021600
Class: Very soluble

Ali
LogS: -1.78
Solubility(mg/ml): 4.130000
Solubility(mol/l): 0.016600
Class: Very soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.051400
Solubility(mol/l): 0.000207
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.66
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.91
82385321

[O-]C(=O)[C@@H](c1c[nH+]c2n1CCO2)C[NH3+]
Physiochemical Properties
Formula: C8H12N3O3
Mol.Weight: 198.20
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 47.14
TPSA: 96.07


Lipophilicity
LogPo/w(iLOGP): 0.58
LogPo/w(XLOGP3): -3.66
LogPo/w(WLOGP): -3.23

LogPo/w(MLOGP):-4.66
LogPo/w(SILICOS-IT): -0.51
Consensus LogPo/w:-2.30

Water solubility
ESOL
LogS: 1.17
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: -0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.670000
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: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.21
95533560

COCc1n[nH]c(n1)[C@@H](c1cccc(c1)OC)N
Physiochemical Properties
Formula: C12H16N4O2
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 65.89
TPSA: 86.05


Lipophilicity
LogPo/w(iLOGP): 1.61
LogPo/w(XLOGP3): 0.23
LogPo/w(WLOGP): 0.53

LogPo/w(MLOGP):-0.36
LogPo/w(SILICOS-IT): 1.67
Consensus LogPo/w:0.74

Water solubility
ESOL
LogS: -1.65
Solubility(mg/ml): 5.600000
Solubility(mol/l): 0.022600
Class: Very soluble

Ali
LogS: -1.60
Solubility(mg/ml): 6.280000
Solubility(mol/l): 0.025300
Class: Very soluble

SilicosIT
LogS: -3.73
Solubility(mg/ml): 0.045700
Solubility(mol/l): 0.000184
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.65
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: 3.07
96963211

[NH3+]C[C@@H]1Cc2oc(cc2c2c1c(no2)C(=O)[O-])C
Physiochemical Properties
Formula: C12H12N2O4
Mol.Weight: 248.23
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 1
MR: 60.78
TPSA: 106.94


Lipophilicity
LogPo/w(iLOGP): 1.64
LogPo/w(XLOGP3): -1.74
LogPo/w(WLOGP): -0.51

LogPo/w(MLOGP):-3.68
LogPo/w(SILICOS-IT): 1.52
Consensus LogPo/w:-0.55

Water solubility
ESOL
LogS: -0.56
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.274000
Class: Very soluble

Ali
LogS: 0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.020000
Class: Highly soluble

SilicosIT
LogS: -3.10
Solubility(mg/ml): 0.196000
Solubility(mol/l): 0.000789
Class: 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: 3.96
38916339

OC[C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)[NH3+])O
Physiochemical Properties
Formula: C6H14NO5
Mol.Weight: 180.18
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 1
H-bond acceptors: 5
H-bond donors: 5
MR: 38.54
TPSA: 117.79


Lipophilicity
LogPo/w(iLOGP): 0.52
LogPo/w(XLOGP3): -3.19
LogPo/w(WLOGP): -3.97

LogPo/w(MLOGP):-6.44
LogPo/w(SILICOS-IT): -2.54
Consensus LogPo/w:-3.12

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

Ali
LogS: 1.29
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: 2.40
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: -9.66
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: 3.91
34248196

OC[C@@H]1O[C@H]([C@@H]([C@@H]1O)[NH3+])n1ccc(=O)[nH]c1=O
Physiochemical Properties
Formula: C9H14N3O5
Mol.Weight: 244.22
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.56
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 4
MR: 57.07
TPSA: 132.19


Lipophilicity
LogPo/w(iLOGP): 0.43
LogPo/w(XLOGP3): -2.24
LogPo/w(WLOGP): -3.93

LogPo/w(MLOGP):-5.92
LogPo/w(SILICOS-IT): -1.63
Consensus LogPo/w:-2.66

Water solubility
ESOL
LogS: -0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.847000
Class: Very soluble

Ali
LogS: 0.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.994000
Class: Very soluble

SilicosIT
LogS: 0.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.370000
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: -9.38
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: 3.81
2522559

[NH3+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C)C
Physiochemical Properties
Formula: C8H15N3O4
Mol.Weight: 217.22
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 0.62
Rotatable bonds: 7
H-bond acceptors: 4
H-bond donors: 3
MR: 50.37
TPSA: 125.97


Lipophilicity
LogPo/w(iLOGP): 0.72
LogPo/w(XLOGP3): -3.91
LogPo/w(WLOGP): -4.01

LogPo/w(MLOGP):-5.29
LogPo/w(SILICOS-IT): -1.46
Consensus LogPo/w:-2.79

Water solubility
ESOL
LogS: 1.74
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: -0.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.661000
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: -10.40
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.43
36200244

[NH3+]CC(=O)N(CC(=O)N(C)C)CC
Physiochemical Properties
Formula: C8H18N3O2
Mol.Weight: 188.25
Heavy atoms: 13
Aromatic heavy atoms:0
Fraction Csp3: 0.75
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 1
MR: 50.73
TPSA: 68.26


Lipophilicity
LogPo/w(iLOGP): 1.40
LogPo/w(XLOGP3): -1.29
LogPo/w(WLOGP): -1.83

LogPo/w(MLOGP):-4.39
LogPo/w(SILICOS-IT): -1.12
Consensus LogPo/w:-1.45

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

Ali
LogS: 0.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.260000
Class: Highly soluble

SilicosIT
LogS: -0.47
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.340000
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.36
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: 1.66
51838678

C[C@H](CN(C(=O)C[C@H]([NH3+])C)C)O
Physiochemical Properties
Formula: C8H19N2O2
Mol.Weight: 175.25
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 0.88
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 48.79
TPSA: 68.18


Lipophilicity
LogPo/w(iLOGP): 1.94
LogPo/w(XLOGP3): -1.10
LogPo/w(WLOGP): -1.15

LogPo/w(MLOGP):-3.86
LogPo/w(SILICOS-IT): -0.47
Consensus LogPo/w:-0.93

Water solubility
ESOL
LogS: 0.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.250000
Class: Highly soluble

Ali
LogS: 0.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.440000
Class: Highly soluble

SilicosIT
LogS: -0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.506000
Class: 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: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
37423972

[NH3+][C@H](c1cc(Cl)cc(c1)Cl)CC(=O)[O-]
Physiochemical Properties
Formula: C9H9Cl2NO2
Mol.Weight: 234.08
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 54.84
TPSA: 67.77


Lipophilicity
LogPo/w(iLOGP): 1.54
LogPo/w(XLOGP3): -0.71
LogPo/w(WLOGP): 0.09

LogPo/w(MLOGP):-1.45
LogPo/w(SILICOS-IT): 2.17
Consensus LogPo/w:0.33

Water solubility
ESOL
LogS: -0.96
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.109000
Class: Very soluble

Ali
LogS: -0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.579000
Class: Very soluble

SilicosIT
LogS: -3.10
Solubility(mg/ml): 0.184000
Solubility(mol/l): 0.000785
Class: Soluble


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

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.90
83321932

[O-]C(=O)C[C@H](c1cn2c(n1)N(C)CCC2)[NH3+]
Physiochemical Properties
Formula: C10H16N4O2
Mol.Weight: 224.26
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 61.70
TPSA: 88.83


Lipophilicity
LogPo/w(iLOGP): 1.22
LogPo/w(XLOGP3): -3.32
LogPo/w(WLOGP): -2.56

LogPo/w(MLOGP):-4.04
LogPo/w(SILICOS-IT): -0.70
Consensus LogPo/w:-1.88

Water solubility
ESOL
LogS: 0.83
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.730000
Class: Highly soluble

Ali
LogS: 2.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

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


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -10.03
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: 3.17