| Pubchem ID | 135307849 |
|---|---|
| CAS | 84604-07-9 |
| IUPAC name | (4R,5R)-4-(4-aminophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]azepane-1-carboxylic acid |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | C1CN(CCC(C1COC2=CC3=C(CNC3=O)C=C2)C4=CC=C(C=C4)N)C(=O)O |
| InCheykey | InChI=1S/C22H25N3O4/c23-17-4-1-14(2-5-17)19-8-10-25(22(27)28)9-7-16(19)13-29-18-6-3-15-12-24-21(26)20(15)11-18/h1-6,11,16,19H,7-10,12-13,23H2,(H,24,26)(H,27,28)/t16-,19-/m0/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 |
|---|---|---|---|---|
| 395.459 | 3 | 5 | 4 | 105.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Slightly Soluble | Binder | Low | 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 | Non-Irritant | Non-Irritant | Irritant | Non-Degradable |