| Pubchem ID | 135323547 |
|---|---|
| CAS | 29725-66-4 |
| IUPAC name | N-[[2-[4-(aminomethyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;hydrochloride |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | C1=CC=C2C(=C1)C(=O)NC3=C(S2(=O)=O)C=CC(=C3)C(=O)NCC4=CN=C(S4)C5=CC=C(C=C5)CN.Cl |
| InCheykey | InChI=1S/C25H20N4O4S2.ClH/c26-12-15-5-7-16(8-6-15)25-28-14-18(34-25)13-27-23(30)17-9-10-22-20(11-17)29-24(31)19-3-1-2-4-21(19)35(22,32)33;/h1-11,14H,12-13,26H2,(H,27,30)(H,29,31);1H |
| Natural | YES |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 541.037 | 4 | 7 | 5 | 168.0 |
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 | Toxic | Non-Mutagen | Non-Irritant | Irritant | Irritant | Non-Degradable |