| Pubchem ID | 184635 |
|---|---|
| CAS | 116505-60-3 |
| IUPAC name | (1S,12R,15S)-12-(2-hydroxy-2-methylpropyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CC(C)(CC1C2=C(CC3N1C(=O)C4CCCN4C3=O)C5=CC=CC=C5N2)O |
| InCheykey | InChI=1S/C21H25N3O3/c1-21(2,27)11-17-18-13(12-6-3-4-7-14(12)22-18)10-16-19(25)23-9-5-8-15(23)20(26)24(16)17/h3-4,6-7,15-17,22,27H,5,8-11H2,1-2H3/t15-,16-,17+/m0/s1 |
| Natural | YES |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 367.449 | 2 | 3 | 2 | 76.6 |
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 | Weaker / Non 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 | Irritant | Non-Irritant | Irritant | Non-Degradable |