Nervonic acid
IUPAC name: ()-tetracos-15-enoic acid
CAS Number: 506-37-6
Class: Fatty acid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 16 |
เห็ดโคน |
- |
Termitomyces globulus R. Heim & Gooss.-Font. |
Lyophyllaceae |
2D Structure
Compound Properties
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O
Physicochemical Properties
| Formula |
C24H46O2 |
| Molecular wieght(g/mol) |
366.62 |
| Num. of Heavy atoms |
26 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.88 |
| Num. of Rotatable bonds |
21 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
118.78 |
| TPSA (square Angstrom) |
37.30 |
Lipophilicity
| iLOGP |
5.54 |
| XLOGP3 |
10.89 |
| WLOGP |
8.45 |
| MLOGP |
5.89 |
| Silicos-IT LOGP |
8.59 |
| Consensus LOGP |
7.87 |
Water Solubility
| ESOL |
|
| LogS |
-7.59 |
Solubility(mg/ml) |
9.47E-06 |
Solubility(mol/l) |
2.58E-08 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-11.64 |
Solubility(mg/ml) |
8.50E-10 |
Solubility(mol/l) |
2.32E-12 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-7.78 |
Solubility(mg/ml) |
6.15E-06 |
Solubility(mol/l) |
1.68E-08 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-0.80 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
2 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
3.77 |
