Identification
| Names | Isoferulic acid |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxycinnamic acids |
| Family | Methoxycinnamic acids |
| Synonyms | 4-Methoxy-3-Hydroxycinnamic acid ; 4-Methylcaffeic acid |
| Chemical Formula | C10H10O4 |
| Aglycones | Isoferulic acid |
| PubChem ID | 736186 |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | COC1=C(O)C=C(C=CC(O)=O)C=C1 |
Isoferulic 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 |
|---|---|---|---|---|---|---|---|
| 194.19 | 2 | 4 | 66.76 | 1.25 | 14 | 3 | 172.03 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 1.669 | 67.861 | Good | 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 | No Hit |
| TOPKAT | Non - Carcinogen | No Hit | Non - Mutagen | No Hit | Non - Toxic |
| VEGA | Non - Carcinogen | Non - Toxicant | Non - Mutagen | Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.