1-Ethoxy-3-methyl-2-butene
| Common Name: |
1-Ethoxy-3-methyl-2-butene |
| IUPAC Name: |
1-ethoxy-3-methylbut-2-ene |
| Molecular Formula: |
C7H14O |
| SMILES: |
CCOCC=C(C)C |
| Inchi: |
1S/C7H14O/c1-4-8-6-5-7(2)3/h5H,4,6H2,1-3H3 |
| Inchi Key: |
HPMSQLYFMOOLKS-UHFFFAOYSA-N |
| Cas No: |
22094-00-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
114.19 |
| Mass (g/mol) |
114.104 |
| Molar Refractivity |
36.37 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
|
| TPSA |
9.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
120.00 to 121.00 |
| Vapor Pressure (mmHg@25.00 °C) |
17.457001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.71 |
| LogP |
1.989 |
| iLOGP |
2.43 |
| XLOGP3 |
1.94 |
| WLOGP |
1.99 |
| MLOGP |
1.74 |
| ESOL Log S |
-1.57 |
| ESOL Solubility (mg/ml) |
3.06 |
| ESOL Solubility (mol/l) |
0.027 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.76 |
| Ali Solubility (mg/ml) |
1.99 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.62 |
| Silicos-IT Solubility (mg/ml) |
2.71 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.62 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.706 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.255 |
| Carcinogenicity (Binary) |
1 |
| 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 |
