| Pubchem ID | 135334068 |
|---|---|
| CAS | 84649-99-0 |
| IUPAC name | 7-fluoro-4-methoxy-1-[2-[[6-[2-(trifluoromethyl)pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | COC1=C2C=C(N(C2=C(C=C1)F)CCNC3=NC=NC(=C3)C4=CC(=NC=C4)C(F)(F)F)C#N |
| InCheykey | InChI=1S/C22H16F4N6O/c1-33-18-3-2-16(23)21-15(18)9-14(11-27)32(21)7-6-29-20-10-17(30-12-31-20)13-4-5-28-19(8-13)22(24,25)26/h2-5,8-10,12H,6-7H2,1H3,(H,29,30,31) |
| 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 |
|---|---|---|---|---|
| 456.405 | 1 | 10 | 6 | 88.6 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Moderate 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 | Mutagen | Non-Irritant | Irritant | Irritant | Non-Degradable |