| Pubchem ID | 135332280 |
|---|---|
| CAS | 85536-25-0 |
| IUPAC name | N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperidin-1-ylmethyl)-1-benzofuran-4-carboxamide |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CCC1=C(C2=C(C=C1N(CC)C3CCOCC3)OC(=C2)CN4CCCCC4)C(=O)NCC5=C(C=C(NC5=O)C)C |
| InCheykey | InChI=1S/C32H44N4O4/c1-5-25-28(36(6-2)23-10-14-39-15-11-23)18-29-26(17-24(40-29)20-35-12-8-7-9-13-35)30(25)32(38)33-19-27-21(3)16-22(4)34-31(27)37/h16-18,23H,5-15,19-20H2,1-4H3,(H,33,38)(H,34,37) |
| Natural | YES |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 548.728 | 2 | 6 | 9 | 87.0 |
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 | Weaker / Non binder | Medium | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Non-Irritant | Non-Irritant | Irritant | Non-Degradable |