| Pubchem ID | 135350700 |
|---|---|
| CAS | 9005-38-3 |
| IUPAC name | N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-(dimethylamino)-2-methylidenebutanamide |
| Synonyms | - |
| Categories | Emulsifier |
| SMILES | CCC(=O)NC(CC1=NC2=C(S1)C=C(C=C2)C(C)C)C(=O)NC(CNC(=O)C(=C)CCN(C)C)C3CCCCC3 |
| InCheykey | InChI=1S/C31H47N5O3S/c1-7-28(37)33-25(18-29-34-24-14-13-23(20(2)3)17-27(24)40-29)31(39)35-26(22-11-9-8-10-12-22)19-32-30(38)21(4)15-16-36(5)6/h13-14,17,20,22,25-26H,4,7-12,15-16,18-19H2,1-3,5-6H3,(H,3 2,38)(H,33,37)(H,35,39)/t25-,26+/m0/s1 |
| Natural | nan |
| E No. | E405 |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 569.809 | 3 | 6 | 14 | 132.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Low Absorption | Low Solubility | Weaker / Non 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 | Non-Mutagen | Irritant | Non-Irritant | Irritant | Non-Degradable |