1,2,3-Benzenetriol
IUPAC name: 1,2,3-Benzenetriol
CAS Number: 87-66-1
Class: Polyphenol
Mushrooms contain this compound
2 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 2 |
ถั่งเช่าทิเบต |
caterpillar fungus |
Cordyceps sinensis (Berk.) Sacc. |
Ophiocordycipitaceae |
| 20 |
เห็ดกระดุม |
button mushroom |
Agaricus bisporus |
Agaricaceae |
2D Structure
Compound Properties
SMILES
Oc1c(O)cccc1O
Physicochemical Properties
| Formula |
C6H6O3 |
| Molecular wieght(g/mol) |
126.11 |
| Num. of Heavy atoms |
9 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
32.51 |
| TPSA (square Angstrom) |
60.69 |
Lipophilicity
| iLOGP |
0.97 |
| XLOGP3 |
0.52 |
| WLOGP |
0.80 |
| MLOGP |
0.18 |
| Silicos-IT LOGP |
0.43 |
| Consensus LOGP |
0.58 |
Water Solubility
| ESOL |
|
| LogS |
-1.44 |
Solubility(mg/ml) |
4.55E+00 |
Solubility(mol/l) |
3.61E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.37 |
Solubility(mg/ml) |
5.44E+00 |
Solubility(mol/l) |
4.31E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-0.63 |
Solubility(mg/ml) |
2.96E+01 |
Solubility(mol/l) |
2.34E-01 |
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) |
-6.70 |
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 |
