9-octylheptadecane
IUPAC name: 9-octylheptadecane
CAS Number: 7225-64-1
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
CCCCCCCCC(CCCCCCCC)CCCCCCCC
Physicochemical Properties
| Formula |
C25H52 |
| Molecular wieght(g/mol) |
352.68 |
| Num. of Heavy atoms |
25 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
21 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
122.29 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
6.68 |
| XLOGP3 |
13.47 |
| WLOGP |
9.85 |
| MLOGP |
8.45 |
| Silicos-IT LOGP |
10.03 |
| Consensus LOGP |
9.70 |
Water Solubility
| ESOL |
|
| LogS |
-9.13 |
Solubility(mg/ml) |
2.63E-07 |
Solubility(mol/l) |
7.47E-10 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-13.53 |
Solubility(mg/ml) |
1.04E-11 |
Solubility(mol/l) |
2.96E-14 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-9.55 |
Solubility(mg/ml) |
9.96E-08 |
Solubility(mol/l) |
2.82E-10 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
1.11 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
2 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
3 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
3.32 |
