Alpha-humulene
IUPAC NAme: -
CAS Number: 6753-98-6
Class: -
Plants contain this compound
3 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 10 |
กระเพรา |
- |
Ocimum sanctum. |
Lamiaceae |
| 10 |
กระเพรา |
- |
Ocimum sanctum. |
Lamiaceae |
| 34 |
ช้าพลู |
- |
Piper sarmentosum Roxb. |
Piperaceae |
2D Structure
Compound Properties
Smile
C\C1=C/CC(C)(C)\C=C\C\C(C)=C\CC1
Physicochemical Properties
| Formula |
C15H24 |
| Molecular wieght(g/mol) |
204.35 |
| Num. of Heavy atoms |
15 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.60 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
70.42 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
3.27 |
| XLOGP3 |
4.55 |
| WLOGP |
5.04 |
| MLOGP |
4.53 |
| Silicos-IT LOGP |
3.91 |
| Consensus LOGP |
4.26 |
Water Solubility
| ESOL |
|
| LogS |
-3.97 |
Solubility(mg/ml) |
2.17E-02 |
Solubility(mol/l) |
1.06E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.27 |
Solubility(mg/ml) |
1.09E-02 |
Solubility(mol/l) |
5.34E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.52 |
Solubility(mg/ml) |
6.19E-02 |
Solubility(mol/l) |
3.03E-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) |
-4.32 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
3.66 |
