| Pubchem ID | 17397528 |
|---|---|
| CAS | 8000-42-8 |
| IUPAC name | 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)O)N3CCOCC3 |
| InCheykey | InChI=1S/C16H20N4O3S/c1-2-20-15(19-7-9-23-10-8-19)17-18-16(20)24-11-14(22)12-3-5-13(21)6-4-12/h3-6,21H,2,7-11H2,1H3 |
| 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 |
|---|---|---|---|---|
| 348.421 | 1 | 7 | 6 | 106.0 |
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 | Weaker / Non 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 | Non-Mutagen | Non-Irritant | Non-Irritant | Irritant | Non-Degradable |