Isopropyl 3-methyl-2-butenoate
| Common Name: |
Isopropyl 3-methyl-2-butenoate |
| IUPAC Name: |
propan-2-yl 3-methylbut-2-enoate |
| Molecular Formula: |
C8H14O2 |
| SMILES: |
CC(C)OC(=O)C=C(C)C |
| Inchi: |
1S/C8H14O2/c1-6(2)5-8(9)10-7(3)4/h5,7H,1-4H3 |
| Inchi Key: |
QQVQBUXUAZCLLZ-UHFFFAOYSA-N |
| Cas No: |
1733-25-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
142.20 |
| Mass (g/mol) |
142.099 |
| Molar Refractivity |
41.38 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
|
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
73.00 @ 30.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
1.877 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.62 |
| LogP |
1.904 |
| iLOGP |
2.57 |
| XLOGP3 |
2.36 |
| WLOGP |
1.90 |
| MLOGP |
1.85 |
| ESOL Log S |
-2.01 |
| ESOL Solubility (mg/ml) |
1.39 |
| ESOL Solubility (mol/l) |
0.01 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.55 |
| Ali Solubility (mg/ml) |
0.4 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.23 |
| Silicos-IT Solubility (mg/ml) |
8.35 |
| Silicos-IT Solubility (mol/l) |
0.06 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.49 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.888 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.705 |
| 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 |
