Common name
ethyl 2-methylpropanoate
IUPAC name
ethyl 2-methylpropanoate
SMILES
C(C)(C)C(=O)OCC
Common name
ethyl 2-methylpropanoate
IUPAC name
ethyl 2-methylpropanoate
SMILES
C(C)(C)C(=O)OCC
INCHI
InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
FORMULA
C6H12O2
Common name
ethyl 2-methylpropanoate
IUPAC name
ethyl 2-methylpropanoate
Molecular weight
116.158
clogP
0.907
clogS
-1.130
Frequency
0.0007
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.3
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00501 | Clofibrate |
|
Anticholesteremic Agents; Hypolipidemic Agents; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Fibrates; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2B6 Inhibitors (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | For Primary Dysbetalipoproteinemia (Type III hyperlipidemia) that does not respond adequately to diet. This helps control high cholesterol and high triglyceride levels. |
| FDBD01789 | Sacubitril |
|
Cardiovascular System; Agents Acting on the Renin-Angiotensin System; | Used in combination with valsartan to reduce the risk of cardiovascular events in patients with chronic heart failure (NYHA Class II-IV). |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p6d_ligand_4_1325.mol2 | 1p6d | 1 | -6.51 | C(OC(=O)CC)(C)C | 8 |
| 1p6e_ligand_4_671.mol2 | 1p6e | 1 | -6.42 | CC(C)OC(=O)CC | 8 |
| 1p6d_ligand_3_395.mol2 | 1p6d | 1 | -6.18 | C(OC(=O)CC)C | 7 |
| 1p6e_ligand_3_244.mol2 | 1p6e | 1 | -6.12 | CCOC(=O)CC | 7 |
| 1p6d_ligand_3_350.mol2 | 1p6d | 1 | -6.09 | C(OC(=O)CC)C | 7 |
| 4tnw_ligand_3_158.mol2 | 4tnw | 1 | -5.99 | CCC(=O)OCC | 7 |
| 1p6e_ligand_3_208.mol2 | 1p6e | 1 | -5.97 | CCOC(=O)CC | 7 |
| 5d1r_ligand_2_16.mol2 | 5d1r | 1 | -5.93 | C(=O)(OC(C)C)CC | 8 |
| 1uvu_ligand_2_2.mol2 | 1uvu | 1 | -5.63 | CCC(=O)OCC | 7 |
| 2alv_ligand_1_11.mol2 | 2alv | 1 | -5.54 | C(C)OC(=O)CC | 7 |
107 ,
11
