Alpha-Thujone
IUPAC NAme: -
CAS Number: 546-80-5
Class: -
Plants contain this compound
3 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 18 |
กระวาน |
- |
Amomum verum Blackw. |
Zingiberaceae |
| 72 |
โกฐจุฬาลัมพา |
- |
Artemisia vulgaris L. |
Compositae |
| 72 |
โกฐจุฬาลัมพา |
- |
Artemisia vulgaris L. |
Asteraceae |
| 85 |
ผักเหี่ย |
- |
Artemisia vulgaris L. |
Asteraceae |
| 85 |
ผักเหี่ย |
- |
Artemisia vulgaris L. |
Compositae |
2D Structure
Compound Properties
Smile
[H][C@]12C[C@]1(CC(=O)[C@@H]2C)C(C)C
Physicochemical Properties
| Formula |
C10H16O |
| Molecular wieght(g/mol) |
152.23 |
| Num. of Heavy atoms |
11 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.90 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
45.90 |
| TPSA (square Angstrom) |
17.07 |
Lipophilicity
| iLOGP |
2.28 |
| XLOGP3 |
2.27 |
| WLOGP |
2.26 |
| MLOGP |
2.30 |
| Silicos-IT LOGP |
2.63 |
| Consensus LOGP |
2.35 |
Water Solubility
| ESOL |
|
| LogS |
-2.15 |
Solubility(mg/ml) |
1.08E+00 |
Solubility(mol/l) |
7.11E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.27 |
Solubility(mg/ml) |
8.27E-01 |
Solubility(mol/l) |
5.43E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.15 |
Solubility(mg/ml) |
1.08E+00 |
Solubility(mol/l) |
7.10E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| 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) |
-5.62 |
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 |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.79 |
