Common name
2-methylpropanoic acid
IUPAC name
2-methylpropanoic acid
SMILES
CC(C)C(=O)O
Common name
2-methylpropanoic acid
IUPAC name
2-methylpropanoic acid
SMILES
CC(C)C(=O)O
INCHI
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
FORMULA
C4H8O2
Common name
2-methylpropanoic acid
IUPAC name
2-methylpropanoic acid
Molecular weight
88.105
clogP
-0.038
clogS
0.025
Frequency
0.0027
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 |
|---|---|---|---|---|
| FDBD00079 | Carbidopa |
|
Enzyme Inhibitors; Dopamine Agents; Antiparkinson Agents; Antidyskinetics; Aromatic Amino Acid Decarboxylase Inhibitors; | For treatment of the symptoms of idiopathic Parkinson's disease (paralysis agitans), post-encephalitic parkinsonism. |
| FDBD00199 | Valproic Acid |
|
Enzyme Inhibitors; Anticonvulsants; Antimanic Agents; GABA Agents; Nervous System; Antiepileptics; Fatty Acid Derivatives; 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; 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); CYP3A4 Inhibitors; | For treatment and management of seizure disorders, mania, and prophylactic treatment of migraine headache. In epileptics, valproic acid is used to control absence seizures, tonic-clonic seizures (grand mal), complex partial seizures, and the seizures associated with Lennox-Gastaut syndrome. |
| FDBD00387 | Anisotropine Methylbromide |
|
Muscarinic Antagonists; Cholinergic Antagonists; | For use in conjunction with antacids or histamine H. |
| FDBD00481 | Candoxatril |
|
Prodrugs; | For treatment of hypertension, improve exercise capacity in patients with CHF receiving angiotensin converting enzyme inhibition. |
| FDBD00805 | Fexofenadine |
|
Anti-Allergic Agents; Histamine H1 Antagonists, Non-Sedating; Histamine Antagonists; Respiratory System; Antihistamines for Systemic Use; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For management of Seasonal allergic rhinitis. |
| 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. |
| FDBD01096 | Mitiglinide |
|
Hypoglycemic Agents; Drugs Used in Diabetes; Alimentary Tract and Metabolism; Blood Glucose Lowering Drugs, Excl. Insulins; | For the treatment of type 2 diabetes. |
| FDBD01173 | Bezafibrate |
|
Hypolipidemic Agents; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Fibrates; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors; | For the treatment of primary hyperlipidaemia types IIa, IIb, III, IV and V (Fredrickson classification) corresponding to groups I, II and III of the European Atherosclerosis Society guidelines - when diet alone or improvements in lifestyle such as increased exercise or weight reduction do not lead to an adequate response. Also for the treatment of secondary hyperlipidaemias, e.g. severe hypertriglyceridemias, when sufficient improvement does not occur after correction of the underlying disorder (e.g. diabetes mellitus). |
8 ,
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
