9,12-octadecadienoic acid (Z,Z)-,2-hydroxy-1-(hydroxymethyl) ethyl ester
IUPAC name: 1,3-dihydroxypropan-2-yl (9,12)-octadeca-9,12-dienoate
CAS Number: 3443-82-1
Class: Ester
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
2D Structure
Compound Properties
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO
Physicochemical Properties
| Formula |
C21H38O4 |
| Molecular wieght(g/mol) |
354.52 |
| Num. of Heavy atoms |
25 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.76 |
| Num. of Rotatable bonds |
18 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
105.72 |
| TPSA (square Angstrom) |
66.76 |
Lipophilicity
| iLOGP |
4.78 |
| XLOGP3 |
5.52 |
| WLOGP |
4.70 |
| MLOGP |
3.42 |
| Silicos-IT LOGP |
5.94 |
| Consensus LOGP |
4.87 |
Water Solubility
| ESOL |
|
| LogS |
-4.33 |
Solubility(mg/ml) |
1.67E-02 |
Solubility(mol/l) |
4.70E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-6.68 |
Solubility(mg/ml) |
7.39E-05 |
Solubility(mol/l) |
2.08E-07 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-4.66 |
Solubility(mg/ml) |
7.77E-03 |
Solubility(mol/l) |
2.19E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-4.54 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
1 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
3.72 |
