| Pubchem ID | 135343984 |
|---|---|
| CAS | 68916-26-7 |
| IUPAC name | methyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-1-yl)phenyl]pyridin-2-yl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CC1(CCC2=C1N(N=C2)C3=CC=CC(=C3)C4=NC(=CC=C4)N5C(=C(C=N5)C(=O)OC)C6CC6C7=CN(N=N7)C)C |
| InCheykey | InChI=1S/C30H30N8O2/c1-30(2)12-11-19-15-31-37(28(19)30)20-8-5-7-18(13-20)24-9-6-10-26(33-24)38-27(23(16-32-38)29(39)40-4)22-14-21(22)25-17-36(3)35-34-25/h5-10,13,15-17,21-22H,11-12,14H2,1-4H3 |
| 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 |
|---|---|---|---|---|
| 534.624 | 0 | 7 | 7 | 106.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Low Absorption | Very Low Solubility | Binder | Undefined | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Non-Irritant | Non-Degradable |