| Pubchem ID | 22831877 |
|---|---|
| CAS | 745047-51-2 |
| IUPAC name | N-heptan-4-yl-1,3-benzodioxole-5-carboxamide |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CCCC(CCC)NC(=O)C1=CC2=C(C=C1)OCO2 |
| InCheykey | InChI=1S/C15H21NO3/c1-3-5-12(6-4-2)16-15(17)11-7-8-13-14(9-11)19-10-18-13/h7-9,12H,3-6,10H2,1-2H3,(H,16,17) |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 263.337 | 1 | 3 | 6 | 47.6 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Low Solubility | Binder | High | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |