2-[8-Isopropyl-6-methylbicyclo[2.2.2]oct-5-en-2-yl]-1,3-dioxolane
| Common Name: |
2-[8-Isopropyl-6-methylbicyclo[2.2.2]oct-5-en-2-yl]-1,3-dioxolane |
| IUPAC Name: |
2-(6-methyl-8-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl)-1,3-dioxolane |
| Molecular Formula: |
C15H24O2 |
| SMILES: |
CC1=CC2CC(C1CC2C(C)C)C3OCCO3 |
| Inchi: |
1S/C15H24O2/c1-9(2)12-8-13-10(3)6-11(12)7-14(13)15-16-4-5-17-15/h6,9,11-15H,4-5,7-8H2,1-3H3 |
| Inchi Key: |
QSWPBUXWYKVPMT-UHFFFAOYSA-N |
| Cas No: |
68901-32-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
236.35 |
| Mass (g/mol) |
236.178 |
| Molar Refractivity |
69.57 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
4 |
| TPSA |
18.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
308.00 to 309.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.87 |
| LogP |
3.234 |
| iLOGP |
3.34 |
| XLOGP3 |
3.04 |
| WLOGP |
3.23 |
| MLOGP |
3.15 |
| ESOL Log S |
-3.09 |
| ESOL Solubility (mg/ml) |
0.193 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.09 |
| Ali Solubility (mg/ml) |
0.19 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.23 |
| Silicos-IT Solubility (mg/ml) |
1.41 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.58 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.933 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.937 |
| 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 |
0 |
| OCT2 inhibitor |
0 |
