| Pubchem ID | 135303826 |
|---|---|
| CAS | 98002-53-0 |
| IUPAC name | ethyl 3-[6-(difluoromethyl)pyridin-3-yl]-6-oxo-1H-pyridazine-5-carboxylate |
| Synonyms | - |
| Categories | Enzyme |
| SMILES | CCOC(=O)C1=CC(=NNC1=O)C2=CN=C(C=C2)C(F)F |
| InCheykey | InChI=1S/C13H11F2N3O3/c1-2-21-13(20)8-5-10(17-18-12(8)19)7-3-4-9(11(14)15)16-6-7/h3-6,11H,2H2,1H3,(H,18,19) |
| Natural | nan |
| E No. | E1100 |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 295.246 | 1 | 7 | 5 | 80.6 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Slightly Soluble | Weaker / Non binder | Low | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |