Bornyl acetate
IUPAC NAme: -
CAS Number: 76-49-3
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 18 |
กระวาน |
- |
Amomum verum Blackw. |
Zingiberaceae |
2D Structure
Compound Properties
Smile
[H][C@]12CC[C@](C)([C@@H](C1)OC(C)=O)C2(C)C
Physicochemical Properties
| Formula |
C12H20O2 |
| Molecular wieght(g/mol) |
196.29 |
| Num. of Heavy atoms |
14 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.92 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
56.33 |
| TPSA (square Angstrom) |
26.30 |
Lipophilicity
| iLOGP |
2.54 |
| XLOGP3 |
4.30 |
| WLOGP |
2.76 |
| MLOGP |
2.76 |
| Silicos-IT LOGP |
2.66 |
| Consensus LOGP |
3.00 |
Water Solubility
| ESOL |
|
| LogS |
-3.63 |
Solubility(mg/ml) |
4.56E-02 |
Solubility(mol/l) |
2.32E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.57 |
Solubility(mg/ml) |
5.34E-03 |
Solubility(mol/l) |
2.72E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-2.58 |
Solubility(mg/ml) |
5.20E-01 |
Solubility(mol/l) |
2.65E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| 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) |
-4.44 |
Druglikeness
| Lipinski Num. violations |
0 |
| 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 |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
3.64 |
