| Pubchem ID | 135292304 |
|---|---|
| CAS | 977183-62-2 |
| IUPAC name | (2Z)-2-[[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-(dimethylamino)methylidene]but-3-enenitrile |
| Synonyms | - |
| Categories | Not Categorized |
| SMILES | CC1CN(CCN1C(=O)C2CC2)C(=C(C=C)C#N)N(C)C |
| InCheykey | InChI=1S/C16H24N4O/c1-5-13(10-17)15(18(3)4)19-8-9-20(12(2)11-19)16(21)14-6-7-14/h5,12,14H,1,6-9,11H2,2-4H3/b15-13-/t12-/m1/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 |
|---|---|---|---|---|
| 288.395 | 0 | 4 | 4 | 50.6 |
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 | Binder | Medium | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Irritant | Non-Irritant | Irritant | Degradable |