| Pubchem ID | 135287756 |
|---|---|
| CAS | 97593-31-2 |
| IUPAC name | (3E)-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[2,3-c]pyridin-2-ylidene]-5-pyridin-3-yl-1,2-dihydropyrazolo[3,4-b]pyridine |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | C1CCN(C1)CCOC2=CC(=CC(=C2)C3=CN=CC4=NC(=C5C6=C(NN5)N=CC(=C6)C7=CN=CC=C7)C=C34)F |
| InCheykey | InChI=1S/C30H26FN7O/c31-22-10-20(11-23(13-22)39-9-8-38-6-1-2-7-38)26-17-33-18-28-24(26)14-27(35-28)29-25-12-21(16-34-30(25)37-36-29)19-4-3-5-32-15-19/h3-5,10-18,36H,1-2,6-9H2,(H,34,37)/b29-27+ |
| 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 |
|---|---|---|---|---|
| 519.584 | 2 | 9 | 6 | 87.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Low Solubility | Binder | Medium | 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 |