Linoleic acid ethyl ester
IUPAC name: ethyl (9,12)-octadeca-9,12-dienoate
CAS Number: 544-35-4
Class: Ester
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 3 |
เห็ดแครง |
Spit gills |
Schizophyllum commune Fr. |
Schizophyllaceae |
2D Structure
Compound Properties
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC
Physicochemical Properties
| Formula |
C20H36O2 |
| Molecular wieght(g/mol) |
308.50 |
| Num. of Heavy atoms |
22 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.75 |
| Num. of Rotatable bonds |
16 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
98.59 |
| TPSA (square Angstrom) |
26.30 |
Lipophilicity
| iLOGP |
5.03 |
| XLOGP3 |
7.34 |
| WLOGP |
6.36 |
| MLOGP |
4.93 |
| Silicos-IT LOGP |
6.80 |
| Consensus LOGP |
6.09 |
Water Solubility
| ESOL |
|
| LogS |
-5.32 |
Solubility(mg/ml) |
1.47E-03 |
Solubility(mol/l) |
4.78E-06 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-7.72 |
Solubility(mg/ml) |
5.88E-06 |
Solubility(mol/l) |
1.90E-08 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.77 |
Solubility(mg/ml) |
5.23E-04 |
Solubility(mol/l) |
1.69E-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) |
-2.97 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
3.34 |
