Germacrene D
IUPAC NAme: -
CAS Number: 23986-74-5
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 85 |
ผักเหี่ย |
- |
Artemisia vulgaris L. |
Asteraceae |
| 85 |
ผักเหี่ย |
- |
Artemisia vulgaris L. |
Compositae |
2D Structure
Compound Properties
Smile
CC(C)[C@@H]1CC\C(C)=C/CCC(=C)\C=C/1
Physicochemical Properties
| Formula |
C15H24 |
| Molecular wieght(g/mol) |
204.35 |
| Num. of Heavy atoms |
15 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.60 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
70.68 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
3.32 |
| XLOGP3 |
4.74 |
| WLOGP |
4.89 |
| MLOGP |
4.53 |
| Silicos-IT LOGP |
4.01 |
| Consensus LOGP |
4.30 |
Water Solubility
| ESOL |
|
| LogS |
-4.03 |
Solubility(mg/ml) |
1.92E-02 |
Solubility(mol/l) |
9.39E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-4.47 |
Solubility(mg/ml) |
6.93E-03 |
Solubility(mol/l) |
3.39E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.32 |
Solubility(mg/ml) |
9.83E-02 |
Solubility(mol/l) |
4.81E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-4.18 |
Druglikeness
| Lipinski Num. violations |
1 |
| 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 |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
4.55 |
