| Pubchem ID | 135299864 |
|---|---|
| CAS | 84082-36-0 |
| IUPAC name | N-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonimidoyl]-4-(2,6-dimethoxyphenyl)-5-[(2R)-1,4-dioxan-2-yl]-1,2,4-triazol-3-amine |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CC(C1=NC=C(C=N1)Cl)C(C)S(=N)(=O)NC2=NN=C(N2C3=C(C=CC=C3OC)OC)C4COCCO4 |
| InCheykey | InChI=1S/C22H28ClN7O5S/c1-13(20-25-10-15(23)11-26-20)14(2)36(24,31)29-22-28-27-21(18-12-34-8-9-35-18)30(22)19-16(32-3)6-5-7-17(19)33-4/h5-7,10-11,13-14,18H,8-9,12H2,1-4H3,(H2,24,28,29,31)/t13-,14-,18- ,36?/m0/s1 |
| 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 |
|---|---|---|---|---|
| 538.02 | 2 | 11 | 9 | 155.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Moderate Absorption | 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 |