Common name
isopropyl 2-methylpropanoate
IUPAC name
isopropyl 2-methylpropanoate
SMILES
C(C)(C)C(=O)OC(C)C
Common name
isopropyl 2-methylpropanoate
IUPAC name
isopropyl 2-methylpropanoate
SMILES
C(C)(C)C(=O)OC(C)C
INCHI
InChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3
FORMULA
C7H14O2
Common name
isopropyl 2-methylpropanoate
IUPAC name
isopropyl 2-methylpropanoate
Molecular weight
130.185
clogP
1.154
clogS
-1.178
Frequency
0.0003
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 |
|---|---|---|---|---|
| FDBD00891 | Fenofibrate |
|
Anticholesteremic Agents; Hypolipidemic Agents; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Fibrates; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors; | For use as adjunctive therapy to diet to reduce elevated LDL-C, Total-C,Triglycerides and Apo B, and to increase HDL-C in adult patients with primary hypercholesterolemia or mixed dyslipidemia (Fredrickson Types IIa and IIb). |
1 ,
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
