Gorlic acid
IUPAC NAme: -
CAS Number: 502-31-8
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 8 |
กระเบาใหญ่ |
- |
Hydnocarpus anthelminthicus Pierre ex Laness. |
Achariaceae |
2D Structure
Compound Properties
Smile
OC(=O)CCCC\C=C\CCCCCCC1CCC=C1
Physicochemical Properties
| Formula |
C18H30O2 |
| Molecular wieght(g/mol) |
278.43 |
| Num. of Heavy atoms |
20 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.72 |
| Num. of Rotatable bonds |
12 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
87.35 |
| TPSA (square Angstrom) |
37.30 |
Lipophilicity
| iLOGP |
3.87 |
| XLOGP3 |
6.05 |
| WLOGP |
5.49 |
| MLOGP |
4.08 |
| Silicos-IT LOGP |
5.02 |
| Consensus LOGP |
4.90 |
Water Solubility
| ESOL |
|
| LogS |
-4.59 |
Solubility(mg/ml) |
7.23E-03 |
Solubility(mol/l) |
2.60E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-6.61 |
Solubility(mg/ml) |
6.79E-05 |
Solubility(mol/l) |
2.44E-07 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-4.08 |
Solubility(mg/ml) |
2.32E-02 |
Solubility(mol/l) |
8.34E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
Yes |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-3.70 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
1 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
3.81 |
