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 | - |
Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
---|---|---|---|---|
541.037 | 4 | 7 | 5 | 168.0 |
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 |
Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
---|---|---|---|---|---|---|
Non-Carcinogen | Toxic | Non-Mutagen | Non-Irritant | Irritant | Irritant | Non-Degradable |