Vanillic acid
IUPAC name: 4-hydroxy-3-methoxybenzoic acid
CAS Number: 121-34-6
Class: Organic acid
Mushrooms contain this compound
2 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 9 |
เห็ดหูหนู |
Jew's ear |
Auricularia auricular-judae (Hooker) Underw. |
Auriculariaceae |
| 20 |
เห็ดกระดุม |
button mushroom |
Agaricus bisporus |
Agaricaceae |
2D Structure
Compound Properties
SMILES
COc1cc(ccc1O)C(=O)O
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 |
2 |
| Molar Refractivity |
41.92 |
| TPSA (square Angstrom) |
66.76 |
Lipophilicity
| iLOGP |
1.40 |
| XLOGP3 |
1.43 |
| WLOGP |
1.10 |
| MLOGP |
0.74 |
| Silicos-IT LOGP |
0.73 |
| Consensus LOGP |
1.08 |
Water Solubility
| ESOL |
|
| LogS |
-2.02 |
Solubility(mg/ml) |
1.60E+00 |
Solubility(mol/l) |
9.52E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.44 |
Solubility(mg/ml) |
6.15E-01 |
Solubility(mol/l) |
3.66E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-1.32 |
Solubility(mg/ml) |
8.10E+00 |
Solubility(mol/l) |
4.82E-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) |
-6.31 |
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 |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.42 |
Biological Activity
| Biological Activity |
JID |
| Antibacterial |
54 |
