6-Ethyl-2,10,10-trimethyl-1-oxaspiro[4.5]deca-3,6-diene
| Common Name: |
6-Ethyl-2,10,10-trimethyl-1-oxaspiro[4.5]deca-3,6-diene |
| IUPAC Name: |
10-ethyl-2,6,6-trimethyl-1-oxaspiro[4.5]deca-3,9-diene |
| Molecular Formula: |
C12H18O3 |
| SMILES: |
CCC1=CCCC(C12C=CC(O2)C)(C)C |
| Inchi: |
1S/C14H22O/c1-5-12-7-6-9-13(3,4)14(12)10-8-11(2)15-14/h7-8,10-11H,5-6,9H2,1-4H3 |
| Inchi Key: |
NHJSLVJXXDHDRV-UHFFFAOYSA-N |
| Cas No: |
79893-63-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
210.27 |
| Mass (g/mol) |
206.167 |
| Molar Refractivity |
58.70 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
7 |
| Rings |
2 |
| TPSA |
27.69 |
| Hetero Atoms |
1 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
272.00 to 274.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.01 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
3.857 |
| iLOGP |
2.62 |
| XLOGP3 |
1.81 |
| WLOGP |
2.06 |
| MLOGP |
1.66 |
| ESOL Log S |
-2.12 |
| ESOL Solubility (mg/ml) |
1.6 |
| ESOL Solubility (mol/l) |
0.008 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.01 |
| Ali Solubility (mg/ml) |
2.05 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.66 |
| Silicos-IT Solubility (mg/ml) |
0.05 |
| 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) |
-6.30 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.966 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.832 |
| 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 |
