Identification
| Names | Avenanthramide 2p |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxycinnamic acids |
| Family | Hydroxycinnamic acids |
| Synonyms | N-[4'-Hydroxy-(E)cinnamoyl]-5-hydroxyanthranilic acid ; Avenanthramide A (Collins) ; Avenanthramide A4 (Dimberg) |
| Chemical Formula | C16H13NO5 |
| Aglycones | Avenanthramide 2p |
| PubChem ID | 5281157 |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | OC(=O)C1=C(NC(=O)C=CC2=CC=C(O)C=C2)C=CC(O)=C1 |
Avenanthramide 2p
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 299.28 | 4 | 6 | 106.85 | 2.53 | 22 | 4 | 257.29 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 2.228 | 109.858 | Good | Binder | Undefined | 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 | No Hit | Non - Mutagen | No Hit | Toxic |
| VEGA | Carcinogen | Non - Toxicant | Non - Mutagen | Sensitizer | Non-Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.