| Pubchem ID | 135332371 |
|---|---|
| CAS | 90604-50-5 |
| IUPAC name | 4-[5-(1,3,6,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=CC(=CN=C32)N4CC5COCC5=C4)C6=CC(=O)N(C=C6)CC7=CC(=C(C=C7)Cl)Cl |
| InCheykey | InChI=1S/C32H26Cl2N4O4S/c1-20-2-5-26(6-3-20)43(40,41)38-17-28(22-8-9-36(31(39)11-22)14-21-4-7-29(33)30(34)10-21)27-12-25(13-35-32(27)38)37-15-23-18-42-19-24(23)16-37/h2-13,15,17,24H,14,16,18-19H2,1H3 |
| 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 |
|---|---|---|---|---|
| 633.544 | 0 | 6 | 6 | 93.1 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Low Solubility | Weaker / Non 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 | Irritant | Non-Irritant | Irritant | Non-Degradable |