1-Ethynyl-2-(1-methylpropyl)cyclohexyl acetate
| Common Name: |
1-Ethynyl-2-(1-methylpropyl)cyclohexyl acetate |
| IUPAC Name: |
(2-butan-2-yl-1-ethynylcyclohexyl) acetate |
| Molecular Formula: |
C14H22O2 |
| SMILES: |
CCC(C)C1CCCCC1(C#C)OC(=O)C |
| Inchi: |
1S/C14H22O2/c1-5-11(3)13-9-7-8-10-14(13,6-2)16-12(4)15/h2,11,13H,5,7-10H2,1,3-4H3 |
| Inchi Key: |
PKVIIPGIGKYQFI-UHFFFAOYSA-N |
| Cas No: |
37172-05-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
222.32 |
| Mass (g/mol) |
222.162 |
| Molar Refractivity |
66.78 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
268.23 |
| Vapor Pressure (mmHg@25.00 °C) |
0.008 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.79 |
| LogP |
3.158 |
| iLOGP |
3.13 |
| XLOGP3 |
3.60 |
| WLOGP |
3.24 |
| MLOGP |
3.19 |
| ESOL Log S |
-3.22 |
| ESOL Solubility (mg/ml) |
0.133 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.84 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.70 |
| 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) |
-5.10 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.312 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.822 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
