| Pubchem ID | 135346120 |
|---|---|
| CAS | 8015-96-1 |
| IUPAC name | 6-[5,6-difluoro-4-[1-(2-hydroxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-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)CCO)C6=CN=C7C(=C6)C(=O)C(=CN7C)C(=O)O)F)F |
| InCheykey | InChI=1S/C30H29F2N7O4/c1-33-20-8-19(31)24(32)22-23-26(39-11-14-3-4-38(5-6-40)21(14)13-39)17(10-34-28(23)36-25(20)22)15-7-16-27(41)18(30(42)43)12-37(2)29(16)35-9-15/h7-10,12,14,21,33,40H,3-6,11,13H2,1- 2H3,(H,34,36)(H,42,43) |
| 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 |
|---|---|---|---|---|
| 589.604 | 4 | 12 | 6 | 138.0 |
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 | Weaker / Non 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 |