Tetrahydro-alpha,alpha,5-trimethyl-5-vinylfurfuryl acetate
| Common Name: |
Tetrahydro-alpha,alpha,5-trimethyl-5-vinylfurfuryl acetate |
| IUPAC Name: |
2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-yl acetate |
| Molecular Formula: |
C12H20O3 |
| SMILES: |
CC(=O)OC(C)(C)C1CCC(O1)(C)C=C |
| Inchi: |
1S/C12H20O3/c1-6-12(5)8-7-10(15-12)11(3,4)14-9(2)13/h6,10H,1,7-8H2,2-5H3 |
| Inchi Key: |
PZMSWQCFPOWCEC-UHFFFAOYSA-N |
| Cas No: |
67689-50-3 |
| 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 |
59.66 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
35.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
251.00 to 252.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.021 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.75 |
| LogP |
2.452 |
| iLOGP |
2.95 |
| XLOGP3 |
3.00 |
| WLOGP |
2.45 |
| MLOGP |
1.77 |
| ESOL Log S |
-2.78 |
| ESOL Solubility (mg/ml) |
0.351 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.41 |
| Ali Solubility (mg/ml) |
0.08 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.23 |
| Silicos-IT Solubility (mg/ml) |
1.26 |
| 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) |
-5.46 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.662 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.777 |
| 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 |
