(4S)-5-(4-Chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide
| Common Name: |
(4S)-5-(4-Chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide |
| IUPAC Name: |
(4S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide |
| Molecular Formula: |
C17H21ClN2O2S |
| SMILES: |
C[C@H]1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl |
| Inchi: |
1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15?/m0/s1 |
| Inchi Key: |
XGWIJUOSCAQSSV-VPHXOMNUSA-N |
| Cas No: |
78587-05-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
352.88 |
| Mass (g/mol) |
352.101 |
| Molar Refractivity |
98.64 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
4 |
| Rings |
3 |
| TPSA |
74.71 |
| Hetero Atoms |
6 |
| Heavy Atoms |
23 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
105.5 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
2.55X10-8 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.53 |
| LogP |
4.981 |
| iLOGP |
3.49 |
| XLOGP3 |
4.45 |
| WLOGP |
4.28 |
| MLOGP |
3.66 |
| ESOL Log S |
-4.76 |
| ESOL Solubility (mg/ml) |
0.006 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.74 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.50 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.29 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.859 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.897 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
