Identification
| Names | Sinapic acid |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxycinnamic acids |
| Family | Methoxycinnamic acids |
| Synonyms | 3,5-Dimethoxy-4-hydroxycinnamic acid ; Sinapate ; Synapoic acid ; Sinapinic acid |
| Chemical Formula | C11H12O5 |
| Aglycones | Sinapic acid |
| PubChem ID | 10743 |
| CAS ID | 530-59-6 |
| ChEBI ID | 15714 |
| SMILES | COC1=CC(C=CC(O)=O)=CC(OC)=C1O |
Sinapic 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 |
|---|---|---|---|---|---|---|---|
| 224.21 | 2 | 5 | 76 | 1.26 | 16 | 4 | 197.57 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 1.652 | 76.791 | 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 | Carcinogen | Non - Toxicant | Non - Mutagen | Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.