2-Butanol, 1-[[2-(1,1-dimethylethyl)cyclohexyl]oxy]-
| Common Name: |
2-Butanol, 1-[[2-(1,1-dimethylethyl)cyclohexyl]oxy]- |
| IUPAC Name: |
1-(2-tert-butylcyclohexyl)oxybutan-2-ol |
| Molecular Formula: |
C14H28O2 |
| SMILES: |
CCC(COC1CCCCC1C(C)(C)C)O |
| Inchi: |
1S/C14H28O2/c1-5-11(15)10-16-13-9-7-6-8-12(13)14(2,3)4/h11-13,15H,5-10H2,1-4H3 |
| Inchi Key: |
GQBVHGLNSHPKPG-UHFFFAOYSA-N |
| Cas No: |
139504-68-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
228.37 |
| Mass (g/mol) |
228.209 |
| Molar Refractivity |
69.28 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
5 |
| Rings |
1 |
| TPSA |
29.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
272.00 to 273.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
3.379 |
| iLOGP |
3.40 |
| XLOGP3 |
3.79 |
| WLOGP |
3.38 |
| MLOGP |
2.63 |
| ESOL Log S |
-3.31 |
| ESOL Solubility (mg/ml) |
0.111 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.10 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.71 |
| Silicos-IT Solubility (mg/ml) |
0.44 |
| 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) |
-5.00 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.138 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.751 |
| 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 |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
