Identification
| Names | Coumestrol |
|---|---|
| Class | Flavonoids |
| Sub-Class | Isoflavonoids |
| Family | Coumestans |
| Synonyms | 7,12-Dihydroxycoumestan ; Chrysanthin |
| Chemical Formula | C15H8O5 |
| Aglycones | Coumestrol |
| PubChem ID | 5281707 |
| CAS ID | 479-13-0 |
| ChEBI ID | - |
| SMILES | OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2 |
Coumestrol
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 268.22 | 2 | 5 | 83.81 | 2.54 | 20 | 0 | 214.17 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 3.061 | 80.416 | Good | Binder | Medium | Non - Inhibitor |
Toxicity Predicted Parameters*
| Software | Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Sensitisation | Hepatotoxicity |
|---|---|---|---|---|---|
| Derek Nexus | No Hit | No Hit | No Hit | Equivocal | 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.