alpha-Curcumene
IUPAC NAme: -
CAS Number: 644-30-4
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
CC(CCC=C(C)C)C1=CC=C(C)C=C1
Physicochemical Properties
| Formula |
C15H22 |
| Molecular wieght(g/mol) |
202.34 |
| Num. of Heavy atoms |
15 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.47 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
69.55 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
3.50 |
| XLOGP3 |
5.38 |
| WLOGP |
4.84 |
| MLOGP |
5.75 |
| Silicos-IT LOGP |
4.82 |
| Consensus LOGP |
4.86 |
Water Solubility
| ESOL |
|
| LogS |
-4.52 |
Solubility(mg/ml) |
6.17E-03 |
Solubility(mol/l) |
3.05E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-5.13 |
Solubility(mg/ml) |
1.49E-03 |
Solubility(mol/l) |
7.34E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-4.90 |
Solubility(mg/ml) |
2.55E-03 |
Solubility(mol/l) |
1.26E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-3.71 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
0 |
| 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 |
2.31 |
