1,2-Benzenediol
IUPAC name: benzene-1,2-diol
CAS Number: 120-80-9
Class: Phenol
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 3 |
เห็ดแครง |
Spit gills |
Schizophyllum commune Fr. |
Schizophyllaceae |
2D Structure
Compound Properties
SMILES
Oc1ccccc1O
Physicochemical Properties
| Formula |
C6H6O2 |
| Molecular wieght(g/mol) |
110.11 |
| Num. of Heavy atoms |
8 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
30.49 |
| TPSA (square Angstrom) |
40.46 |
Lipophilicity
| iLOGP |
1.13 |
| XLOGP3 |
0.88 |
| WLOGP |
1.10 |
| MLOGP |
0.79 |
| Silicos-IT LOGP |
0.94 |
| Consensus LOGP |
0.97 |
Water Solubility
| ESOL |
|
| LogS |
-1.63 |
Solubility(mg/ml) |
2.57E+00 |
Solubility(mol/l) |
2.33E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.31 |
Solubility(mg/ml) |
5.34E+00 |
Solubility(mol/l) |
4.85E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-1.18 |
Solubility(mg/ml) |
7.21E+00 |
Solubility(mol/l) |
6.55E-02 |
Class |
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 |
Yes |
| Log Kp (skin permeation) (cm/s) |
-6.35 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
1 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.00 |
