Identification
| Names | 4-Hydroxyphenylacetic acid |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxyphenylacetic acids |
| Family | Hydroxyphenylacetic acids |
| Synonyms | Not Available |
| Chemical Formula | C8H8O3 |
| Aglycones | 4-Hydroxyphenylacetic acid |
| PubChem ID | 127 |
| CAS ID | 156-38-7 |
| ChEBI ID | 18101 |
| SMILES | OC(=O)CC1=CC=C(O)C=C1 |
4-Hydroxyphenylacetic 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 |
|---|---|---|---|---|---|---|---|
| 152.15 | 2 | 3 | 57.53 | 0.88 | 11 | 2 | 135.86 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 1.252 | 58.931 | 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 | Toxic | Non - Mutagen | None | Toxic |
| VEGA | Carcinogen | Non - Toxicant | Non - Mutagen | Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.