| Pubchem ID | 17398239 |
|---|---|
| CAS | 8012-89-3 |
| IUPAC name | [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CC(C)C1=NOC2=NC=C(C=C12)C(=O)N3CCN(CC3)CC4=CC=CC5=CC=CC=C54 |
| InCheykey | InChI=1S/C25H26N4O2/c1-17(2)23-22-14-20(15-26-24(22)31-27-23)25(30)29-12-10-28(11-13-29)16-19-8-5-7-18-6-3-4-9-21(18)19/h3-9,14-15,17H,10-13,16H2,1-2H3 |
| Natural | nan |
| E No. | E901 |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 414.509 | 0 | 5 | 4 | 62.5 |
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 | High | Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Non-Irritant | Non-Irritant | Irritant | Non-Degradable |