Identification
| Names | Dihydro-p-coumaric acid |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxyphenylpropanoic acids |
| Family | Hydroxyphenylpropanoic acids |
| Synonyms | 4-Hydroxy-phenyl-propanoic acid ; p-Hydroxyphenylpropanoate ; 4-Hydroxyphenylpropionic acid ; Phloretic acid |
| Chemical Formula | C9H10O3 |
| Aglycones | Dihydro-p-coumaric acid |
| PubChem ID | 10394 |
| CAS ID | 501-97-3 |
| ChEBI ID | 32980 |
| SMILES | OC(=O)CCC1=CC=C(O)C=C1 |
Dihydro-p-coumaric 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 | 2 | 3 | 57.53 | 1.4 | 12 | 3 | 152.67 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 1.708 | 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 | Equivocal | Plausible |
| TOPKAT | Non - Carcinogen | No Hit | Non - Mutagen | None | Non - Toxic |
| VEGA | Carcinogen | Non - Toxicant | Non - Mutagen | Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.