Identification
| Names | Sesamol |
|---|---|
| Class | Lignans |
| Sub-Class | Lignans |
| Family | Lignans |
| Synonyms | 1,3-Benzodioxol-5-ol ; 5-Benzodioxolol ; 3,4-(Methylenedioxy)phenol ; 5-Hydroxy-1,3-benzodioxole |
| Chemical Formula | C7H6O3 |
| Aglycones | Sesamol |
| PubChem ID | 68289 |
| CAS ID | 533-31-3 |
| ChEBI ID | - |
| SMILES | OC1=CC2=C(OCO2)C=C1 |
Sesamol
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 138.12 | 1 | 3 | 38.7 | 1.35 | 10 | 0 | 115.99 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 1.356 | 38.675 | 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 | No Hit | No Hit |
| TOPKAT | Non - Carcinogen | Non-Toxic | Non - Mutagen | Mild | Toxic |
| VEGA | Carcinogen | Toxicant | Non - Mutagen | Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.