Gentisic acid
IUPAC name: 2,5-dihydroxy-Benzoic acid
CAS Number: 490-79-9
Class: Phenolic compound
Mushrooms contain this compound
3 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 22 |
เห็ดตับเต่าขนมปังกะโหลก |
Penny bun |
Boletus edulis Bull. ex Fr. |
Boletaceae |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
| 30 |
เห็ดมันปู |
Chanterelle |
Cantharellus cibarius Fr. |
Cantharellaceae |
2D Structure
Compound Properties
SMILES
Oc1ccc(c(c1)C(=O)O)O
Physicochemical Properties
| Formula |
C7H6O4 |
| Molecular wieght(g/mol) |
154.12 |
| Num. of Heavy atoms |
11 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
37.45 |
| TPSA (square Angstrom) |
77.76 |
Lipophilicity
| iLOGP |
0.49 |
| XLOGP3 |
1.74 |
| WLOGP |
0.80 |
| MLOGP |
0.40 |
| Silicos-IT LOGP |
0.26 |
| Consensus LOGP |
0.74 |
Water Solubility
| ESOL |
|
| LogS |
-2.23 |
Solubility(mg/ml) |
9.09E-01 |
Solubility(mol/l) |
5.90E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.99 |
Solubility(mg/ml) |
1.58E-01 |
Solubility(mol/l) |
1.02E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-0.60 |
Solubility(mg/ml) |
3.83E+01 |
Solubility(mol/l) |
2.48E-01 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-6.00 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.10 |
Biological Activity
| Biological Activity |
JID |
| Antioxidant |
17 |
