Identification
| Names | Biochanin A |
|---|---|
| Class | Flavonoids |
| Sub-Class | Isoflavonoids |
| Family | Methoxyisoflavones |
| Synonyms | 5,7-Dihydroxy-4'-methoxyisoflavone ; 4'-Methylgenistein ; Pratensol |
| Chemical Formula | C16H12O5 |
| Aglycones | Biochanin A |
| PubChem ID | 5280373 |
| CAS ID | 491-80-5 |
| ChEBI ID | 17574 |
| SMILES | COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O |
Biochanin A
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 284.27 | 2 | 5 | 79.9 | 2.8 | 21 | 2 | 241.58 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 2.366 | 76.791 | Good | Binder | Low | Inhibitor |
Toxicity Predicted Parameters*
| Software | Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Sensitisation | Hepatotoxicity |
|---|---|---|---|---|---|
| Derek Nexus | No Hit | No Hit | No Hit | Plausible | No Hit |
| TOPKAT | Carcinogen | Toxic | Non - Mutagen | None | Toxic |
| VEGA | Non - Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.