2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
| Common Name: |
2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester |
| IUPAC Name: |
ethyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate |
| Molecular Formula: |
C15H24O3 |
| SMILES: |
CCCCCC1CC(=O)C=C(C1C(=O)OCC)C |
| Inchi: |
1S/C15H24O3/c1-4-6-7-8-12-10-13(16)9-11(3)14(12)15(17)18-5-2/h9,12,14H,4-8,10H2,1-3H3 |
| Inchi Key: |
ZJLHQWGPVWXKME-UHFFFAOYSA-N |
| Cas No: |
59151-19-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
252.35 |
| Mass (g/mol) |
252.173 |
| Molar Refractivity |
73.12 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
7 |
| Rings |
1 |
| TPSA |
43.37 |
| Hetero Atoms |
3 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
244.00 to 245.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.73 |
| LogP |
3.281 |
| iLOGP |
3.23 |
| XLOGP3 |
3.34 |
| WLOGP |
3.28 |
| MLOGP |
2.47 |
| ESOL Log S |
-3.05 |
| ESOL Solubility (mg/ml) |
0.227 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.93 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.61 |
| Silicos-IT Solubility (mg/ml) |
0.06 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.47 |
| 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 |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.165 |
| 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 |
1 |
| 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 |
