1,3-benzenediol,5-pentyl
IUPAC name: 5-pentylbenzene-1,3-diol
CAS Number: 500-66-3
Class: Alcohol
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
2D Structure
Compound Properties
SMILES
CCCCCc1cc(O)cc(c1)O
Physicochemical Properties
| Formula |
C11H16O2 |
| Molecular wieght(g/mol) |
180.24 |
| Num. of Heavy atoms |
13 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.45 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
54.68 |
| TPSA (square Angstrom) |
40.46 |
Lipophilicity
| iLOGP |
2.04 |
| XLOGP3 |
3.63 |
| WLOGP |
2.83 |
| MLOGP |
2.39 |
| Silicos-IT LOGP |
2.71 |
| Consensus LOGP |
2.72 |
Water Solubility
| ESOL |
|
| LogS |
-3.32 |
Solubility(mg/ml) |
8.59E-02 |
Solubility(mol/l) |
4.76E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.17 |
Solubility(mg/ml) |
1.23E-02 |
Solubility(mol/l) |
6.80E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.25 |
Solubility(mg/ml) |
1.01E-01 |
Solubility(mol/l) |
5.60E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-4.82 |
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 |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
1.47 |
