2-Oxabicyclo[2.2.2]octan-6-ol, 1,3,3-trimethyl-, acetate
| Common Name: |
2-Oxabicyclo[2.2.2]octan-6-ol, 1,3,3-trimethyl-, acetate |
| IUPAC Name: |
(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) acetate |
| Molecular Formula: |
C12H20O3 |
| SMILES: |
CC(=O)OC1CC2CCC1(OC2(C)C)C |
| Inchi: |
1S/C12H20O3/c1-8(13)14-10-7-9-5-6-12(10,4)15-11(9,2)3/h9-10H,5-7H2,1-4H3 |
| Inchi Key: |
XRKZFZWIYZDOQO-UHFFFAOYSA-N |
| Cas No: |
72257-53-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
212.29 |
| Mass (g/mol) |
212.141 |
| Molar Refractivity |
58.02 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
2 |
| Rings |
3 |
| TPSA |
35.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
253.00 to 254.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.018 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.92 |
| LogP |
2.286 |
| iLOGP |
2.82 |
| XLOGP3 |
1.78 |
| WLOGP |
2.29 |
| MLOGP |
1.88 |
| ESOL Log S |
-2.15 |
| ESOL Solubility (mg/ml) |
1.52 |
| ESOL Solubility (mol/l) |
0.007 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.14 |
| Ali Solubility (mg/ml) |
1.52 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.32 |
| Silicos-IT Solubility (mg/ml) |
1.01 |
| 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) |
-6.33 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.732 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.59 |
| 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 |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
1 |
| OCT2 inhibitor |
0 |
