Common name
2,2-dimethylbutanoic acid
IUPAC name
2,2-dimethylbutanoic acid
SMILES
C(C)C(C)(C)C(=O)O
Common name
2,2-dimethylbutanoic acid
IUPAC name
2,2-dimethylbutanoic acid
SMILES
C(C)C(C)(C)C(=O)O
INCHI
InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
FORMULA
C6H12O2
Common name
2,2-dimethylbutanoic acid
IUPAC name
2,2-dimethylbutanoic acid
Molecular weight
116.158
clogP
0.605
clogS
-0.814
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
37.3
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01085 | Gemfibrozil |
|
Hypolipidemic Agents; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Fibrates; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors; | For treatment of adult patients with very high elevations of serum triglyceride levels (types IV and V hyperlipidemia) who are at risk of developing pancreatitis (inflammation of the pancreas) and who do not respond adequately to a strict diet. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c1q_ligand_2_0.mol2 | 2c1q | 1 | -6.47 | CCCC(=O)O | 6 |
| 4igr_ligand_3_6.mol2 | 4igr | 1 | -6.41 | C[C@@H](CC)C(=O)O | 7 |
| 2avi_ligand_2_0.mol2 | 2avi | 1 | -6.40 | C(=O)(O)CCC | 6 |
| 4nwd_ligand_3_6.mol2 | 4nwd | 1 | -6.39 | C([C@@H](C(=O)O)C)C | 7 |
| 2i4j_ligand_1_0.mol2 | 2i4j | 1 | -6.37 | [C@H](C(=O)O)(C)CC | 7 |
| 1d6s_ligand_2_7.mol2 | 1d6s | 1 | -6.35 | C(C)CC(=O)O | 6 |
| 2i4z_ligand_1_0.mol2 | 2i4z | 1 | -6.34 | [C@@H](C(=O)O)(C)CC | 7 |
| 4igt_ligand_3_6.mol2 | 4igt | 1 | -6.34 | C[C@@H](CC)C(=O)O | 7 |
433 ,
44
