Allyl (3-methylbutoxy)acetate
| Common Name: |
Allyl (3-methylbutoxy)acetate |
| IUPAC Name: |
prop-2-enyl 2-(3-methylbutoxy)acetate |
| Molecular Formula: |
C10H18O3 |
| SMILES: |
CC(C)CCOCC(=O)OCC=C |
| Inchi: |
1S/C10H18O3/c1-4-6-13-10(11)8-12-7-5-9(2)3/h4,9H,1,5-8H2,2-3H3 |
| Inchi Key: |
XCWPXUNHSPOFGV-UHFFFAOYSA-N |
| Cas No: |
266-803-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
186.25 |
| Mass (g/mol) |
186.126 |
| Molar Refractivity |
52.08 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
8 |
| Rings |
|
| TPSA |
35.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
201.00 to 203.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.04 |
| Vapor Density (Air =1) |
>1 |
| Fraction Csp3 |
0.70 |
| LogP |
1.778 |
| iLOGP |
2.99 |
| XLOGP3 |
2.33 |
| WLOGP |
1.78 |
| MLOGP |
1.59 |
| ESOL Log S |
-1.93 |
| ESOL Solubility (mg/ml) |
2.16 |
| ESOL Solubility (mol/l) |
0.012 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.72 |
| Ali Solubility (mg/ml) |
0.36 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.20 |
| Silicos-IT Solubility (mg/ml) |
1.18 |
| 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) |
-5.78 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.623 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.071 |
| 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 |
