Identification
| Names | Butein |
|---|---|
| Class | Flavonoids |
| Sub-Class | Chalcones |
| Family | Chalcones |
| Synonyms | 3,4,2',4'-Tetrahydroxychalcone |
| Chemical Formula | C15H12O5 |
| Aglycones | Butein |
| PubChem ID | 5281222 |
| CAS ID | 487-52-5 |
| ChEBI ID | - |
| SMILES | OC1=CC(O)=C(C=C1)C(=O)C=CC1=CC(O)=C(O)C=C1 |
Butein
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 272.26 | 4 | 5 | 97.98 | 2.28 | 20 | 3 | 233.92 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 2.733 | 100.562 | 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 | Plausible | No Hit |
| TOPKAT | Non - Carcinogen | Toxic | Non - Mutagen | None | Toxic |
| VEGA | Carcinogen | Toxicant | Non - Mutagen | Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.