1-(3,4-Epoxy-4-methylpentyl)-1-methylallyl acetate
| Common Name: |
1-(3,4-Epoxy-4-methylpentyl)-1-methylallyl acetate |
| IUPAC Name: |
[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl] acetate |
| Molecular Formula: |
C12H20O3 |
| SMILES: |
CC(=O)OC(C)(CCC1C(O1)(C)C)C=C |
| Inchi: |
1S/C12H20O3/c1-6-12(5,14-9(2)13)8-7-10-11(3,4)15-10/h6,10H,1,7-8H2,2-5H3 |
| Inchi Key: |
SVXOLLYBCSDBKK-UHFFFAOYSA-N |
| Cas No: |
41610-76-8 |
| 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 |
6 |
| Rings |
1 |
| TPSA |
38.83 |
| Hetero Atoms |
3 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
257.00 to 258.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.014 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.75 |
| LogP |
2.452 |
| iLOGP |
3.13 |
| XLOGP3 |
2.01 |
| WLOGP |
2.45 |
| MLOGP |
1.77 |
| ESOL Log S |
-2.03 |
| ESOL Solubility (mg/ml) |
2 |
| ESOL Solubility (mol/l) |
0.009 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.45 |
| Ali Solubility (mg/ml) |
0.75 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.48 |
| Silicos-IT Solubility (mg/ml) |
0.71 |
| 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) |
-6.17 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.812 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.813 |
| 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 |
