Eicosenoic acid
IUPAC name: ()-icos-2-enoic acid
CAS Number: 26764-41-0
Class: Fatty acid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 25 |
เห็ดขอนขาว |
- |
Lentinus squarrosulus Mont. |
Polyporaceae |
2D Structure
Compound Properties
SMILES
CCCCCCCCCCCCCCCCC/C=C/C(=O)O
Physicochemical Properties
| Formula |
C20H38O2 |
| Molecular wieght(g/mol) |
310.51 |
| Num. of Heavy atoms |
22 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.85 |
| Num. of Rotatable bonds |
17 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
99.55 |
| TPSA (square Angstrom) |
37.30 |
Lipophilicity
| iLOGP |
4.71 |
| XLOGP3 |
9.17 |
| WLOGP |
6.89 |
| MLOGP |
5.03 |
| Silicos-IT LOGP |
6.83 |
| Consensus LOGP |
6.52 |
Water Solubility
| ESOL |
|
| LogS |
-6.42 |
Solubility(mg/ml) |
1.18E-04 |
Solubility(mol/l) |
3.80E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-9.85 |
Solubility(mg/ml) |
4.38E-08 |
Solubility(mol/l) |
1.41E-10 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.19 |
Solubility(mg/ml) |
2.00E-04 |
Solubility(mol/l) |
6.44E-07 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| 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) |
-1.68 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| 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 |
2 |
| Synthetic Accessibility |
3.52 |
