Identification
| Names | Geraldone |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavones |
| Family | Methoxyflavones |
| Synonyms | 7,4'-Dihydroxy-3'-methoxyflavone |
| Chemical Formula | C16H12O5 |
| Aglycones | Geraldone |
| PubChem ID | 5281618 |
| CAS ID | 21583-32-4 |
| ChEBI ID | - |
| SMILES | COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2 |
Geraldone
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 | 2.57 | 21 | 2 | 241.58 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 2.636 | 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 | Plausible | No Hit |
| TOPKAT | Carcinogen | No Hit | Non - Mutagen | No Hit | Toxic |
| VEGA | Carcinogen | Toxicant | Non - Mutagen | Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.