Common name
2-methylpropanal
IUPAC name
2-methylpropanal
SMILES
O=CC(C)C
Common name
2-methylpropanal
IUPAC name
2-methylpropanal
SMILES
O=CC(C)C
INCHI
InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
FORMULA
C4H8O
Common name
2-methylpropanal
IUPAC name
2-methylpropanal
Molecular weight
72.106
clogP
0.573
clogS
-0.512
Frequency
0.0014
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
17.07
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00865 | Metyrapone |
|
Enzyme Inhibitors; Antimetabolites; Diagnostic Agents; Tests for Pituitary Function; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | Used as a diagnostic drug for testing hypothalamic-pituitary ACTH function. Occasionally used in Cushing's syndrome. |
| FDBD01365 | Ibudilast |
|
Platelet Aggregation Inhibitors; Phosphodiesterase Inhibitors; Bronchodilator Agents; Vasodilator Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Leukotriene Receptor Antagonists; | For the treatment of multiple sclerosis, asthma, and cerebrovascular disease. |
| FDBD01610 | Eprazinone |
|
Mucolytics; Cough and Cold Preparations; Respiratory System; | |
| FDBD01612 | Eperisone |
|
Musculo-Skeletal System; Muscle Relaxants, Centrally Acting Agents; Muscle Relaxants; |
4 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1zz3_ligand_2_3.mol2 | 1zz3 | 1 | -5.96 | CCC=O | 4 |
| 2ntf_ligand_2_45.mol2 | 2ntf | 1 | -5.81 | CCC=O | 4 |
| 2gh6_ligand_2_33.mol2 | 2gh6 | 1 | -5.75 | C(=O)CC | 4 |
| 2rjp_ligand_1_8.mol2 | 2rjp | 1 | -5.71 | C(=O)C(C)C | 5 |
| 2wuf_ligand_2_7.mol2 | 2wuf | 1 | -5.62 | CCC=O | 4 |
| 4wx4_ligand_1_4.mol2 | 4wx4 | 1 | -5.58 | C(C)(C)C=O | 5 |
139 ,
14
