Pubchem ID | 135296603 |
---|---|
CAS | 85085-20-7 |
IUPAC name | 1-[(3aR,6aS)-5-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxy-1,2,4-thiadiazol-5-yl)ethanone |
Synonyms | - |
Categories | Flavor enhancer |
SMILES | CN(C1CC2CN(CC2C1)C(=O)CC3=NC(=NS3)OC)C4=C5C=CNC5=NC=C4 |
InCheykey | InChI=1S/C20H24N6O2S/c1-25(16-4-6-22-19-15(16)3-5-21-19)14-7-12-10-26(11-13(12)8-14)18(27)9-17-23-20(28-2)24-29-17/h3-6,12-14H,7-11H2,1-2H3,(H,21,22)/t12-,13+,14? |
Natural | nan |
E No. | - |
GHS Siginal | - |
ADI Value | - |
Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
---|---|---|---|---|
412.512 | 1 | 7 | 5 | 116.0 |
Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
---|---|---|---|---|---|
Good Absorption | Low Solubility | Binder | Low | Non - Inhibitor | Toxic |
Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
---|---|---|---|---|---|---|
Non-Carcinogen | Toxic | Non-Mutagen | Irritant | Non-Irritant | Irritant | Non-Degradable |