3-Ethyl-8,11(or 9,11)-dimethyl-2,4-dioxaspiro(5.5)undec-8-ene
| Common Name: |
3-Ethyl-8,11(or 9,11)-dimethyl-2,4-dioxaspiro(5.5)undec-8-ene |
| IUPAC Name: |
3-ethyl-8,11-dimethyl-2,4-dioxaspiro[5.5]undec-8-ene |
| Molecular Formula: |
C13H22O2 |
| SMILES: |
CCC1OCC2(CC(=CCC2C)C)CO1 |
| Inchi: |
1S/C13H22O2/c1-4-12-14-8-13(9-15-12)7-10(2)5-6-11(13)3/h5,11-12H,4,6-9H2,1-3H3 |
| Inchi Key: |
OIUVCPKUZFAQIY-UHFFFAOYSA-N |
| Cas No: |
71566-53-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
210.31 |
| Mass (g/mol) |
210.162 |
| Molar Refractivity |
61.81 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
1 |
| Rings |
2 |
| TPSA |
18.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
108.00 to 110.00 @ 6.70 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.005 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.85 |
| LogP |
3.132 |
| iLOGP |
3.08 |
| XLOGP3 |
2.74 |
| WLOGP |
3.13 |
| MLOGP |
2.63 |
| ESOL Log S |
-2.80 |
| ESOL Solubility (mg/ml) |
0.33 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.78 |
| Ali Solubility (mg/ml) |
0.35 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.71 |
| Silicos-IT Solubility (mg/ml) |
0.41 |
| 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) |
-5.64 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.782 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.221 |
| 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 |
