2'-Methylspiro[bicyclo[2.2.1]heptane-2,5'-[1,3]dioxane]
| Common Name: |
2'-Methylspiro[bicyclo[2.2.1]heptane-2,5'-[1,3]dioxane] |
| IUPAC Name: |
2-methylspiro[1,3-dioxane-5,2'-bicyclo[2.2.1]heptane] |
| Molecular Formula: |
C11H18O2 |
| SMILES: |
CC1OCC2(CC3CCC2C3)CO1 |
| Inchi: |
1S/C11H18O2/c1-8-12-6-11(7-13-8)5-9-2-3-10(11)4-9/h8-10H,2-7H2,1H3 |
| Inchi Key: |
HSNHBDAGWWAPOE-UHFFFAOYSA-N |
| Cas No: |
87641-24-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
182.26 |
| Mass (g/mol) |
182.131 |
| Molar Refractivity |
50.56 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
3 |
| TPSA |
18.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
67.00 to 70.00 @ 1.70 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.113 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
2.186 |
| iLOGP |
2.61 |
| XLOGP3 |
2.39 |
| WLOGP |
2.19 |
| MLOGP |
2.22 |
| ESOL Log S |
-2.48 |
| ESOL Solubility (mg/ml) |
0.61 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.42 |
| Ali Solubility (mg/ml) |
0.7 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.81 |
| Silicos-IT Solubility (mg/ml) |
2.8 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.71 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.839 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
0.503 |
| 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 |
