Identification
| Names | Dihydrocaffeic acid |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxyphenylpropanoic acids |
| Family | Hydroxyphenylpropanoic acids |
| Synonyms | 3-(3,4-Dihydroxyphenyl)-propanoic acid ; 3,4-Dihydroxyhydrocinnamic acid ; 2,3-Dihydrocaffeic acid |
| Chemical Formula | C9H10O4 |
| Aglycones | Dihydrocaffeic acid |
| PubChem ID | 348154 |
| CAS ID | 1078-61-1 |
| ChEBI ID | 48400 |
| SMILES | OC(=O)CCC1=CC(O)=C(O)C=C1 |
Dihydrocaffeic 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 | 3 | 4 | 77.75 | 0.91 | 13 | 3 | 160.68 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 1.466 | 79.747 | Good | Non - Binder | Low | Non - Inhibitor |
Toxicity Predicted Parameters*
| Software | Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Sensitisation | Hepatotoxicity |
|---|---|---|---|---|---|
| Derek Nexus | Equivocal | No Hit | No Hit | No Hit | Plausible |
| 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.