Octane, 2-methyl
IUPAC name: 2-methyloctane
CAS Number: 3221-61-2
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
CCCCCCC(C)C
Physicochemical Properties
| Formula |
C9H20 |
| Molecular wieght(g/mol) |
128.26 |
| Num. of Heavy atoms |
9 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
45.38 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
3.02 |
| XLOGP3 |
4.80 |
| WLOGP |
3.61 |
| MLOGP |
4.52 |
| Silicos-IT LOGP |
2.94 |
| Consensus LOGP |
3.78 |
Water Solubility
| ESOL |
|
| LogS |
-3.33 |
Solubility(mg/ml) |
6.01E-02 |
Solubility(mol/l) |
4.69E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.53 |
Solubility(mg/ml) |
3.77E-03 |
Solubility(mol/l) |
2.94E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.07 |
Solubility(mg/ml) |
1.08E-01 |
Solubility(mol/l) |
8.43E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-3.67 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| 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 |
1.52 |
