Eugenol
IUPAC NAme: -
CAS Number: 97-53-0
Class: -
Plants contain this compound
4 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 10 |
กระเพรา |
- |
Ocimum sanctum. |
Lamiaceae |
| 22 |
การบูร |
- |
Cinnamomum camphora (L.) J.Presl |
Lauraceae |
| 40 |
ตะไคร้ |
- |
Cymbopogon citratus (DC.) Stapf |
Poaceae |
| 63 |
ผักบุ้งทะเล |
- |
Ipomoea pes-caprae (L.) R. Br. |
Convolvulaceae |
2D Structure
Compound Properties
Smile
COC1=C(O)C=CC(CC=C)=C1
Physicochemical Properties
| Formula |
C10H12O2 |
| Molecular wieght(g/mol) |
164.20 |
| Num. of Heavy atoms |
12 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.20 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
49.06 |
| TPSA (square Angstrom) |
29.46 |
Lipophilicity
| iLOGP |
2.37 |
| XLOGP3 |
2.27 |
| WLOGP |
2.13 |
| MLOGP |
2.01 |
| Silicos-IT LOGP |
2.48 |
| Consensus LOGP |
2.25 |
Water Solubility
| ESOL |
|
| LogS |
-2.46 |
Solubility(mg/ml) |
5.69E-01 |
Solubility(mol/l) |
3.47E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.53 |
Solubility(mg/ml) |
4.90E-01 |
Solubility(mol/l) |
2.98E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.79 |
Solubility(mg/ml) |
2.65E-01 |
Solubility(mol/l) |
1.61E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.69 |
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 |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.58 |
