Trans-beta-ocimene
IUPAC NAme: -
CAS Number: 3779-61-1
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 34 |
ช้าพลู |
- |
Piper sarmentosum Roxb. |
Piperaceae |
2D Structure
Compound Properties
Smile
CC(C)=CC\C=C(/C)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 |
0.40 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
48.76 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
2.80 |
| XLOGP3 |
4.26 |
| WLOGP |
3.48 |
| MLOGP |
3.56 |
| Silicos-IT LOGP |
2.88 |
| Consensus LOGP |
3.40 |
Water Solubility
| ESOL |
|
| LogS |
-3.17 |
Solubility(mg/ml) |
9.20E-02 |
Solubility(mol/l) |
6.75E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.97 |
Solubility(mg/ml) |
1.45E-02 |
Solubility(mol/l) |
1.07E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.04 |
Solubility(mg/ml) |
1.24E+00 |
Solubility(mol/l) |
9.10E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-4.11 |
Druglikeness
| Lipinski Num. violations |
0 |
| 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 |
2 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
3.63 |
