Common name
2,2-dimethylpropanoic acid
IUPAC name
2,2-dimethylpropanoic acid
SMILES
CC(C)(C)C(=O)O
Common name
2,2-dimethylpropanoic acid
IUPAC name
2,2-dimethylpropanoic acid
SMILES
CC(C)(C)C(=O)O
INCHI
InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
FORMULA
C5H10O2
Common name
2,2-dimethylpropanoic acid
IUPAC name
2,2-dimethylpropanoic acid
Molecular weight
102.132
clogP
0.197
clogS
-0.388
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
37.3
Number of Rings
0
Rotatable Bond
1
| 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 |
|---|---|---|---|---|---|
| 2v77_ligand_2_5.mol2 | 2v77 | 1 | -6.37 | C(C(=O)O)(C)C | 6 |
| 4euo_ligand_1_1.mol2 | 4euo | 1 | -6.32 | CCC(=O)O | 5 |
| 4nwc_ligand_2_3.mol2 | 4nwc | 1 | -6.30 | CC(C(=O)O)C | 6 |
| 3bhx_ligand_2_12.mol2 | 3bhx | 1 | -6.29 | CC(C(=O)O)C | 6 |
| 2c6c_ligand_2_5.mol2 | 2c6c | 1 | -6.27 | CC(C(=O)O)C | 6 |
| 3bi0_ligand_2_17.mol2 | 3bi0 | 1 | -6.27 | CC(C)C(=O)O | 6 |
| 3bi1_ligand_2_60.mol2 | 3bi1 | 1 | -6.26 | CC(C(=O)O)C | 6 |
| 3ip9_ligand_1_1.mol2 | 3ip9 | 1 | -6.25 | CCC(=O)O | 5 |
1188 ,
119
