Vaccenic acid
IUPAC name: ()-octadec-11-enoic acid
CAS Number: 143-25-9
Class: Fatty acid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 26 |
เห็ดข้าวตอก |
- |
Termitomyces microcarpus (Berk. & Br.) |
Lyophyllaceae |
2D Structure
Compound Properties
SMILES
CCCCCC/C=C/CCCCCCCCCC(=O)O
Physicochemical Properties
| Formula |
C18H34O2 |
| Molecular wieght(g/mol) |
282.46 |
| Num. of Heavy atoms |
20 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.83 |
| Num. of Rotatable bonds |
15 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
89.94 |
| TPSA (square Angstrom) |
37.30 |
Lipophilicity
| iLOGP |
4.12 |
| XLOGP3 |
7.64 |
| WLOGP |
6.11 |
| MLOGP |
4.57 |
| Silicos-IT LOGP |
5.95 |
| Consensus LOGP |
5.68 |
Water Solubility
| ESOL |
|
| LogS |
-5.41 |
Solubility(mg/ml) |
1.09E-03 |
Solubility(mol/l) |
3.85E-06 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-8.26 |
Solubility(mg/ml) |
1.54E-06 |
Solubility(mol/l) |
5.46E-09 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.39 |
Solubility(mg/ml) |
1.14E-03 |
Solubility(mol/l) |
4.04E-06 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-2.60 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| 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 |
3.07 |
