1-Octadecane
IUPAC name: octadec-1-ene
CAS Number: 112-88-9
Class: Hydrocarbon
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
CCCCCCCCCCCCCCCCC=C
Physicochemical Properties
| Formula |
C18H36 |
| Molecular wieght(g/mol) |
252.48 |
| Num. of Heavy atoms |
18 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.89 |
| Num. of Rotatable bonds |
15 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
88.17 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
5.05 |
| XLOGP3 |
10.03 |
| WLOGP |
7.04 |
| MLOGP |
6.77 |
| Silicos-IT LOGP |
7.09 |
| Consensus LOGP |
7.20 |
Water Solubility
| ESOL |
|
| LogS |
-6.73 |
Solubility(mg/ml) |
4.66E-05 |
Solubility(mol/l) |
1.84E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-9.96 |
Solubility(mg/ml) |
2.77E-08 |
Solubility(mol/l) |
1.10E-10 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.79 |
Solubility(mg/ml) |
4.09E-05 |
Solubility(mol/l) |
1.62E-07 |
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) |
-0.72 |
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 |
2.82 |
