Common name
2,2-dimethylpentanoic acid
IUPAC name
2,2-dimethylpentanoic acid
SMILES
CCCC(C)(C)C(=O)O
Common name
2,2-dimethylpentanoic acid
IUPAC name
2,2-dimethylpentanoic acid
SMILES
CCCC(C)(C)C(=O)O
INCHI
InChI=1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)
FORMULA
C7H14O2
Common name
2,2-dimethylpentanoic acid
IUPAC name
2,2-dimethylpentanoic acid
Molecular weight
130.185
clogP
1.022
clogS
-1.236
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
37.3
Number of Rings
0
Rotatable Bond
3
| 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_3_0.mol2 | 2c1q | 1 | -6.73 | CCCCC(=O)O | 7 |
| 4qfo_ligand_2_20.mol2 | 4qfo | 1 | -6.72 | C(C(=O)O)CC(C)C | 8 |
| 2avi_ligand_3_0.mol2 | 2avi | 1 | -6.64 | C(=O)(O)CCCC | 7 |
| 4pox_ligand_2_12.mol2 | 4pox | 1 | -6.64 | C(C(=O)O)CCC | 7 |
| 4pow_ligand_3_3.mol2 | 4pow | 1 | -6.58 | C(C)CCC(=O)O | 7 |
| 2uyw_ligand_3_0.mol2 | 2uyw | 1 | -6.54 | CCCCC(=O)O | 7 |
| 4bj8_ligand_3_0.mol2 | 4bj8 | 1 | -6.54 | C(=O)(O)CCCC | 7 |
255 ,
26
