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 | - |
Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
---|---|---|---|---|
498.573 | 1 | 9 | 11 | 116.0 |
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 |
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 |