| Pubchem ID | 135346092 |
|---|---|
| CAS | 8008-98-8 |
| IUPAC name | 6-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-cyano-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CNC1=CC(=C(C2=C1NC3=NC=C(C(=C23)N4CC5CCN(C5C4)C)C6=CN=C7C(=C6)C(=O)C(=CN7C)C(=O)O)C#N)F |
| InCheykey | InChI=1S/C30H27FN8O3/c1-33-21-7-20(31)17(8-32)23-24-26(39-11-14-4-5-37(2)22(14)13-39)18(10-34-28(24)36-25(21)23)15-6-16-27(40)19(30(41)42)12-38(3)29(16)35-9-15/h6-7,9-10,12,14,22,33H,4-5,11,13H2,1-3H3 ,(H,34,36)(H,41,42)/t14-,22+/m0/s1 |
| 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 |
|---|---|---|---|---|
| 566.597 | 3 | 11 | 4 | 142.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Low 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 |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Non-Irritant | Irritant | Irritant | Non-Degradable |