Identification
| Names | Methoxyphenylacetic acid |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxyphenylacetic acids |
| Family | Methoxyphenylacetic acids |
| Synonyms | Not Available |
| Chemical Formula | C9H10O3 |
| Aglycones | Methoxyphenylacetic acid |
| PubChem ID | 107202 |
| CAS ID | 93-25-4 |
| ChEBI ID | - |
| SMILES | COC(C(O)=O)C1=CC=CC=C1 |
Methoxyphenylacetic 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 |
|---|---|---|---|---|---|---|---|
| 166.18 | 1 | 3 | 46.53 | 1.12 | 12 | 3 | 153.42 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 1.25 | 47.046 | Good | Binder | Medium | Non - Inhibitor |
Toxicity Predicted Parameters*
| Software | Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Sensitisation | Hepatotoxicity |
|---|---|---|---|---|---|
| Derek Nexus | No Hit | No Hit | No Hit | No Hit | No Hit |
| TOPKAT | Non - Carcinogen | No Hit | Non - Mutagen | No Hit | Non - Toxic |
| VEGA | Carcinogen | Non - Toxicant | Non - Mutagen | Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.