| Pubchem ID | 135323558 |
|---|---|
| CAS | 1338-80-3 |
| IUPAC name | 6-[5-[[(4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CC1=C(C=CC2=C1NC(=O)C3=CC=CC=C3S2(=O)=O)C(=O)NCC4=CN=C(S4)C5=NC(=CC=C5)C(=O)O |
| InCheykey | InChI=1S/C25H18N4O6S2/c1-13-15(9-10-20-21(13)29-23(31)16-5-2-3-8-19(16)37(20,34)35)22(30)26-11-14-12-27-24(36-14)17-6-4-7-18(28-17)25(32)33/h2-10,12H,11H2,1H3,(H,26,30)(H,29,31)(H,32,33) |
| 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 |
|---|---|---|---|---|
| 534.561 | 3 | 9 | 5 | 192.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Very Low 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 | Irritant | Irritant | Non-Degradable |