Octadecane
IUPAC name: Octadecane
CAS Number: 593-45-3
Class: Alkane
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
CCCCCCCCCCCCCCCCCC
Physicochemical Properties
| Formula |
C18H38 |
| Molecular wieght(g/mol) |
254.49 |
| Num. of Heavy atoms |
18 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
15 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
88.64 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
5.23 |
| XLOGP3 |
9.37 |
| WLOGP |
7.27 |
| MLOGP |
6.92 |
| Silicos-IT LOGP |
7.10 |
| Consensus LOGP |
7.18 |
Water Solubility
| ESOL |
|
| LogS |
-6.33 |
Solubility(mg/ml) |
1.19E-04 |
Solubility(mol/l) |
4.67E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-9.27 |
Solubility(mg/ml) |
1.35E-07 |
Solubility(mol/l) |
5.32E-10 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-7.13 |
Solubility(mg/ml) |
1.86E-05 |
Solubility(mol/l) |
7.33E-08 |
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) |
-1.20 |
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 |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
2.49 |
