Homogentisic acid
IUPAC name: 2,5-dihydroxy-Benzeneacetic acid
CAS Number: 451-13-8
Class: Phenolic compound
Mushrooms contain this compound
4 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 |
| 20 |
เห็ดกระดุม |
button mushroom |
Agaricus bisporus |
Agaricaceae |
| 30 |
เห็ดมันปู |
Chanterelle |
Cantharellus cibarius Fr. |
Cantharellaceae |
2D Structure
Compound Properties
SMILES
OC(=O)Cc1cc(O)ccc1O
Physicochemical Properties
| Formula |
C8H8O4 |
| Molecular wieght(g/mol) |
168.15 |
| Num. of Heavy atoms |
12 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.12 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
42.03 |
| TPSA (square Angstrom) |
77.76 |
Lipophilicity
| iLOGP |
0.60 |
| XLOGP3 |
0.86 |
| WLOGP |
0.72 |
| MLOGP |
0.47 |
| Silicos-IT LOGP |
0.59 |
| Consensus LOGP |
0.65 |
Water Solubility
| ESOL |
|
| LogS |
-1.66 |
Solubility(mg/ml) |
3.66E+00 |
Solubility(mol/l) |
2.18E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-2.08 |
Solubility(mg/ml) |
1.41E+00 |
Solubility(mol/l) |
8.38E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-1.02 |
Solubility(mg/ml) |
1.61E+01 |
Solubility(mol/l) |
9.57E-02 |
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 |
No |
| Log Kp (skin permeation) (cm/s) |
-6.72 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| 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 |
1.41 |
Biological Activity
| Biological Activity |
JID |
| Antioxidant |
17 |
