Identification
| Names | Homovanillic acid |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxyphenylacetic acids |
| Family | Methoxyphenylacetic acids |
| Synonyms | 3-Methoxy-4-hydroxyphenylacetic acid ; 3-Methoxy-4-hydroxyphenylacetate ; 4-Hydroxy-3-methoxybenzeneacetic acid |
| Chemical Formula | C9H10O4 |
| Aglycones | Homovanillic acid |
| PubChem ID | 1738 |
| CAS ID | 306-08-1 |
| ChEBI ID | - |
| SMILES | COC1=C(O)C=CC(CC(O)=O)=C1 |
Homovanillic acid
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 182.18 | 2 | 4 | 66076 | 0.7 | 13 | 3 | 161.41 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 1.236 | 67.861 | Good | Non - Binder | Low | Non - Inhibitor |
Toxicity Predicted Parameters*
| Software | Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Sensitisation | Hepatotoxicity |
|---|---|---|---|---|---|
| Derek Nexus | No Hit | No Hit | No Hit | No Hit | Plausible |
| TOPKAT | Non - Carcinogen | No Hit | Non - Mutagen | No Hit | Toxic |
| VEGA | Non - Carcinogen | Non - Toxicant | Non - Mutagen | Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.