| Pubchem ID | 135333337 |
|---|---|
| CAS | 8023-83-4 |
| IUPAC name | ethyl 3-ethoxy-5-[6-[2-(7-fluoro-3-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CCOC1=C(SC(=C1)C2=CC(=NC=N2)NCCN3C(=C(C4=C3C(=CC=C4)F)OC)C)C(=O)OCC |
| InCheykey | InChI=1S/C25H27FN4O4S/c1-5-33-19-13-20(35-24(19)25(31)34-6-2)18-12-21(29-14-28-18)27-10-11-30-15(3)23(32-4)16-8-7-9-17(26)22(16)30/h7-9,12-14H,5-6,10-11H2,1-4H3,(H,27,28,29) |
| 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 |
|---|---|---|---|---|
| 498.573 | 1 | 9 | 11 | 116.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Moderate 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 | Mutagen | Non-Irritant | Non-Irritant | Irritant | Non-Degradable |