(2Z,13E)-2,13-octadecadien-1-ol
IUPAC name: (2,13)-octadeca-2,13-dien-1-ol
CAS Number: 403857-84-1
Class: Alcohol
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
CCCC/C=C/CCCCCCCCC/C=C\CO
Physicochemical Properties
| Formula |
C18H34O |
| Molecular wieght(g/mol) |
266.46 |
| Num. of Heavy atoms |
19 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.78 |
| Num. of Rotatable bonds |
14 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
88.85 |
| TPSA (square Angstrom) |
20.23 |
Lipophilicity
| iLOGP |
4.63 |
| XLOGP3 |
6.96 |
| WLOGP |
5.79 |
| MLOGP |
4.68 |
| Silicos-IT LOGP |
6.18 |
| Consensus LOGP |
5.65 |
Water Solubility
| ESOL |
|
| LogS |
-4.95 |
Solubility(mg/ml) |
2.97E-03 |
Solubility(mol/l) |
1.11E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-7.20 |
Solubility(mg/ml) |
1.69E-05 |
Solubility(mol/l) |
6.33E-08 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.14 |
Solubility(mg/ml) |
1.95E-03 |
Solubility(mol/l) |
7.31E-06 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| 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) |
-2.98 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| 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 |
2 |
| Synthetic Accessibility |
3.42 |
