| Pubchem ID | 135284663 |
|---|---|
| CAS | 84082-61-1 |
| IUPAC name | [2,4-dimethyl-1-[4-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CC(C)CC(C)(COC1=C(C=C(C=C1)C2=C3C=NNC3=NC=C2)C(F)(F)F)NC(=O)O |
| InCheykey | InChI=1S/C21H23F3N4O3/c1-12(2)9-20(3,27-19(29)30)11-31-17-5-4-13(8-16(17)21(22,23)24)14-6-7-25-18-15(14)10-26-28-18/h4-8,10,12,27H,9,11H2,1-3H3,(H,29,30)(H,25,26,28) |
| 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 |
|---|---|---|---|---|
| 436.435 | 3 | 8 | 7 | 100.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Very Low Solubility | Binder | Undefined | 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 | Non-Irritant | Non-Irritant | Irritant | Non-Degradable |