5-Undecene, 9-metyl
IUPAC name: (5Z)-9-Methyl-5-undecenedecene
CAS Number: 74630-65-2
Class: Alkene
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 2 |
ถั่งเช่าทิเบต |
caterpillar fungus |
Cordyceps sinensis (Berk.) Sacc. |
Ophiocordycipitaceae |
2D Structure
Compound Properties
SMILES
CCCC/C=C\CC[C@H](CC)C
Physicochemical Properties
| Formula |
C12H24 |
| Molecular wieght(g/mol) |
168.32 |
| Num. of Heavy atoms |
12 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.83 |
| Num. of Rotatable bonds |
7 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
59.32 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
3.66 |
| XLOGP3 |
5.49 |
| WLOGP |
4.56 |
| MLOGP |
5.25 |
| Silicos-IT LOGP |
4.09 |
| Consensus LOGP |
4.61 |
Water Solubility
| ESOL |
|
| LogS |
-3.88 |
Solubility(mg/ml) |
2.22E-02 |
Solubility(mol/l) |
1.32E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-5.25 |
Solubility(mg/ml) |
9.51E-04 |
Solubility(mol/l) |
5.65E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.60 |
Solubility(mg/ml) |
4.21E-02 |
Solubility(mol/l) |
2.50E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-3.43 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
3 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
3.23 |
