| Pubchem ID | 135331121 |
|---|---|
| CAS | 8008-93-3 |
| IUPAC name | 2-amino-5-(3-ethyl-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylbenzamide |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CCC1=C(NC2=NC=C(C=C12)C3=CC(=C(C=C3)N)C(=O)N(C)C)C |
| InCheykey | InChI=1S/C19H22N4O/c1-5-14-11(2)22-18-15(14)9-13(10-21-18)12-6-7-17(20)16(8-12)19(24)23(3)4/h6-10H,5,20H2,1-4H3,(H,21,22) |
| 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 |
|---|---|---|---|---|
| 322.412 | 2 | 3 | 3 | 75.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Slightly Soluble | Binder | Low | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Mutagen | Non-Irritant | Non-Irritant | Irritant | Non-Degradable |