Flavidulol A
IUPAC name: (6,10)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol
CAS Number: 117568-32-8
Class: Alcohol
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 27 |
เห็ดข่า |
Ki hatsu take |
Lactarius flavidulus S. Imai. |
Russulaceae |
2D Structure
Compound Properties
SMILES
COc1ccc(c2c1CC=C(C)CCC=C(C2)C)O
Physicochemical Properties
| Formula |
C17H22O2 |
| Molecular wieght(g/mol) |
258.36 |
| Num. of Heavy atoms |
19 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.41 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
80.28 |
| TPSA (square Angstrom) |
29.46 |
Lipophilicity
| iLOGP |
2.96 |
| XLOGP3 |
3.83 |
| WLOGP |
4.17 |
| MLOGP |
3.39 |
| Silicos-IT LOGP |
3.94 |
| Consensus LOGP |
3.66 |
Water Solubility
| ESOL |
|
| LogS |
-4.02 |
Solubility(mg/ml) |
2.45E-02 |
Solubility(mol/l) |
9.50E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-4.14 |
Solubility(mg/ml) |
1.85E-02 |
Solubility(mol/l) |
7.17E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-4.46 |
Solubility(mg/ml) |
9.06E-03 |
Solubility(mol/l) |
3.51E-05 |
Class |
Moderately 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) |
-5.16 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
3.21 |
