(1R)-(+)-Alpha-Pinene
IUPAC NAme: -
CAS Number: 7785-70-8
Class: -
Plants contain this compound
2 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 10 |
กระเพรา |
- |
Ocimum sanctum. |
Lamiaceae |
| 68 |
เทียนตาตั๊กแตน |
- |
Anethum graveolens L. |
Apiaceae |
| 68 |
เทียนตาตั๊กแตน |
- |
Anethum graveolens L. |
Umbelliferae |
2D Structure
Compound Properties
Smile
[H][C@]12C[C@]([H])(C(C)=CC1)C2(C)C
Physicochemical Properties
| Formula |
C10H16 |
| Molecular wieght(g/mol) |
136.23 |
| Num. of Heavy atoms |
10 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.80 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
45.22 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
2.63 |
| XLOGP3 |
4.48 |
| WLOGP |
3.00 |
| MLOGP |
4.29 |
| Silicos-IT LOGP |
2.79 |
| Consensus LOGP |
3.44 |
Water Solubility
| ESOL |
|
| LogS |
-3.51 |
Solubility(mg/ml) |
4.24E-02 |
Solubility(mol/l) |
3.11E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.20 |
Solubility(mg/ml) |
8.59E-03 |
Solubility(mol/l) |
6.31E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-2.23 |
Solubility(mg/ml) |
8.06E-01 |
Solubility(mol/l) |
5.92E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-3.95 |
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 |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
4.44 |
