Ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate
| Common Name: |
Ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate |
| IUPAC Name: |
ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate |
| Molecular Formula: |
C13H22O2 |
| SMILES: |
CCOC(=O)C1C(=C(CCC1(C)C)C)C |
| Inchi: |
1S/C13H22O2/c1-6-15-12(14)11-10(3)9(2)7-8-13(11,4)5/h11H,6-8H2,1-5H3 |
| Inchi Key: |
GUAPMIRFNRZYFI-UHFFFAOYSA-N |
| Cas No: |
57934-97-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
210.31 |
| Mass (g/mol) |
210.162 |
| Molar Refractivity |
63.04 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
102.00 to 103.00 @ 11.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.017 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.77 |
| LogP |
3.322 |
| iLOGP |
3.10 |
| XLOGP3 |
2.87 |
| WLOGP |
3.32 |
| MLOGP |
2.92 |
| ESOL Log S |
-2.75 |
| ESOL Solubility (mg/ml) |
0.371 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.08 |
| Ali Solubility (mg/ml) |
0.17 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.31 |
| Silicos-IT Solubility (mg/ml) |
0.1 |
| 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) |
-5.55 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.824 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.835 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| 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 |
0 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
