(1R,2S,5R)-5-Methyl-2-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]cyclohexanecarboxamide
| Common Name: |
(1R,2S,5R)-5-Methyl-2-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]cyclohexanecarboxamide |
| IUPAC Name: |
5-methyl-2-propan-2-yl-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide |
| Molecular Formula: |
C18H28N2O |
| SMILES: |
CC1CCC(C(C1)C(=O)NCCC2=CC=CC=N2)C(C)C |
| Inchi: |
1S/C18H28N2O/c1-13(2)16-8-7-14(3)12-17(16)18(21)20-11-9-15-6-4-5-10-19-15/h4-6,10,13-14,16-17H,7-9,11-12H2,1-3H3,(H,20,21) |
| Inchi Key: |
WXABJFUNSDXVNH-UHFFFAOYSA-N |
| Cas No: |
847565-09-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
288.43 |
| Mass (g/mol) |
288.22 |
| Molar Refractivity |
87.77 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
6 |
| Rings |
2 |
| TPSA |
41.99 |
| Hetero Atoms |
3 |
| Heavy Atoms |
21 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
83.00 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
3.449 |
| iLOGP |
3.23 |
| XLOGP3 |
4.03 |
| WLOGP |
3.45 |
| MLOGP |
2.70 |
| ESOL Log S |
-3.98 |
| ESOL Solubility (mg/ml) |
0.03 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.61 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-5.01 |
| Silicos-IT Solubility (mg/ml) |
0 |
| 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) |
-5.20 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.928 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.588 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
