Alpha-Copaene
IUPAC NAme: -
CAS Number: 3856-25-5
Class: -
Plants contain this compound
2 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 10 |
กระเพรา |
- |
Ocimum sanctum. |
Lamiaceae |
| 34 |
ช้าพลู |
- |
Piper sarmentosum Roxb. |
Piperaceae |
2D Structure
Compound Properties
Smile
[H][C@@]12CC=C(C)[C@@]3([H])C1C(CCC23C)C(C)C
Physicochemical Properties
| Formula |
C15H24 |
| Molecular wieght(g/mol) |
204.35 |
| Num. of Heavy atoms |
15 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.87 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
67.14 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
3.39 |
| XLOGP3 |
4.47 |
| WLOGP |
4.27 |
| MLOGP |
5.65 |
| Silicos-IT LOGP |
3.73 |
| Consensus LOGP |
4.30 |
Water Solubility
| ESOL |
|
| LogS |
-3.86 |
Solubility(mg/ml) |
2.84E-02 |
Solubility(mol/l) |
1.39E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.19 |
Solubility(mg/ml) |
1.32E-02 |
Solubility(mol/l) |
6.46E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.07 |
Solubility(mg/ml) |
1.74E-01 |
Solubility(mol/l) |
8.51E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
Yes |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-4.37 |
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 |
4.62 |
