estragole
IUPAC name: 1-methoxy-4-(2-propen-1-yl)-Benzene
CAS Number: 140-67-0
Class: Aromatic
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 22 |
เห็ดตับเต่าขนมปังกะโหลก |
Penny bun |
Boletus edulis Bull. ex Fr. |
Boletaceae |
2D Structure
Compound Properties
SMILES
COc1ccc(cc1)CC=C
Physicochemical Properties
| Formula |
C10H12O |
| Molecular wieght(g/mol) |
148.20 |
| Num. of Heavy atoms |
11 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.20 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
47.04 |
| TPSA (square Angstrom) |
9.23 |
Lipophilicity
| iLOGP |
2.47 |
| XLOGP3 |
3.37 |
| WLOGP |
2.42 |
| MLOGP |
2.67 |
| Silicos-IT LOGP |
2.96 |
| Consensus LOGP |
2.78 |
Water Solubility
| ESOL |
|
| LogS |
-3.09 |
Solubility(mg/ml) |
1.21E-01 |
Solubility(mol/l) |
8.17E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.24 |
Solubility(mg/ml) |
8.49E-02 |
Solubility(mol/l) |
5.73E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-3.35 |
Solubility(mg/ml) |
6.54E-02 |
Solubility(mol/l) |
4.42E-04 |
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) |
-4.81 |
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 |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.28 |
