Common name
2-methyl-1-(3-pyridyl)propan-1-one
IUPAC name
2-methyl-1-(3-pyridyl)propan-1-one
SMILES
O=C(C(C)C)c1cnccc1
Common name
2-methyl-1-(3-pyridyl)propan-1-one
IUPAC name
2-methyl-1-(3-pyridyl)propan-1-one
SMILES
O=C(C(C)C)c1cnccc1
INCHI
InChI=1S/C9H11NO/c1-7(2)9(11)8-4-3-5-10-6-8/h3-7H,1-2H3
FORMULA
C9H11NO
Common name
2-methyl-1-(3-pyridyl)propan-1-one
IUPAC name
2-methyl-1-(3-pyridyl)propan-1-one
Molecular weight
149.190
clogP
2.144
clogS
-2.171
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
29.96
Number of Rings
1
Rotatable Bond
2
| 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. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wnl_ligand_3_0.mol2 | 2wnl | 1 | -6.02 | CCC(=O)c1cccnc1 | 10 |
| 2wnl_ligand_4_0.mol2 | 2wnl | 0.909091 | -6.15 | CCCC(=O)c1cccnc1 | 11 |
| 4awo_ligand_2_33.mol2 | 4awo | 0.892857 | -7.13 | C1(CC1)C(=O)c1cccnc1 | 11 |
| 1drv_ligand_frag_10.mol2 | 1drv | 0.86 | -6.59 | n1cc(C(=O)C)ccc1 | 9 |
| 2igx_ligand_3_55.mol2 | 2igx | 0.8 | -6.86 | C(CC)c1cccnc1 | 9 |
| 1j4r_ligand_3_344.mol2 | 1j4r | 0.8 | -5.61 | CCCc1cccnc1 | 9 |
| 4b5d_ligand_1_2.mol2 | 4b5d | 0.784314 | -6.79 | c1(cnccc1)C1CC1 | 9 |
| 2wnl_ligand.mol2 | 2wnl | 0.769231 | -6.05 | c1ccncc1C(=O)CCCC[NH3+] | 14 |
100 ,
11
