Identification
| Names | Nepetin |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavones |
| Family | Methoxyflavones |
| Synonyms | 5,7,3',4'-Tetrahydroxy-6-methoxyflavone ; 6-Methoxyluteolin |
| Chemical Formula | C16H12O7 |
| Aglycones | Nepetin |
| PubChem ID | 5317284 |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O |
Nepetin
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 316.26 | 4 | 7 | 120.36 | 1.99 | 23 | 2 | 257.61 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 2.152 | 118.422 | 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 | Plausible | No Hit |
| TOPKAT | Carcinogen | No Hit | Non - Mutagen | No Hit | Toxic |
| VEGA | Non - Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.