?-Bisabolene
IUPAC NAme: -
CAS Number: 495-61-4
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 27 |
ข่า |
- |
Alpinia galanga (L.) Willd. |
Zingiberaceae |
2D Structure
Compound Properties
Smile
CC(C)=CCCC(=C)[C@@H]1CCC(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 |
4 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
70.68 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
3.63 |
| XLOGP3 |
6.43 |
| WLOGP |
5.04 |
| MLOGP |
4.53 |
| Silicos-IT LOGP |
4.50 |
| Consensus LOGP |
4.83 |
Water Solubility
| ESOL |
|
| LogS |
-4.89 |
Solubility(mg/ml) |
2.61E-03 |
Solubility(mol/l) |
1.28E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-6.22 |
Solubility(mg/ml) |
1.22E-04 |
Solubility(mol/l) |
5.98E-07 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-3.58 |
Solubility(mg/ml) |
5.36E-02 |
Solubility(mol/l) |
2.62E-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) |
-2.98 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
0 |
| 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 |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
3.90 |
