Cyclohexane, 1-(1,1-dimethylpropyl)-4-ethoxy-, cis-
| Common Name: |
Cyclohexane, 1-(1,1-dimethylpropyl)-4-ethoxy-, cis- |
| IUPAC Name: |
1-ethoxy-4-(2-methylbutan-2-yl)cyclohexane |
| Molecular Formula: |
C5H5NO2 |
| SMILES: |
CCC(C)(C)C1CCC(CC1)OCC |
| Inchi: |
1S/C13H26O/c1-5-13(3,4)11-7-9-12(10-8-11)14-6-2/h11-12H,5-10H2,1-4H3 |
| Inchi Key: |
KDPSHFVSTJYAJQ-UHFFFAOYSA-N |
| Cas No: |
181258-87-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
111.10 |
| Mass (g/mol) |
198.198 |
| Molar Refractivity |
26.70 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
43.10 |
| Hetero Atoms |
1 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
0.112 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.20 |
| LogP |
4.018 |
| iLOGP |
1.19 |
| XLOGP3 |
0.35 |
| WLOGP |
0.88 |
| MLOGP |
-1.03 |
| ESOL Log S |
-1.15 |
| ESOL Solubility (mg/ml) |
7.94 |
| ESOL Solubility (mol/l) |
0.072 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.82 |
| Ali Solubility (mg/ml) |
16.8 |
| Ali Solubility (mol/l) |
0.15 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.51 |
| Silicos-IT Solubility (mg/ml) |
3.41 |
| Silicos-IT Solubility (mol/l) |
0.03 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.73 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.777 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.166 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| 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 |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
