Common name
2-methyl-2-(3-pyridyl)propanal
IUPAC name
2-methyl-2-(3-pyridyl)propanal
SMILES
n1cc(ccc1)C(C=O)(C)C
Common name
2-methyl-2-(3-pyridyl)propanal
IUPAC name
2-methyl-2-(3-pyridyl)propanal
SMILES
n1cc(ccc1)C(C=O)(C)C
INCHI
InChI=1S/C9H11NO/c1-9(2,7-11)8-4-3-5-10-6-8/h3-7H,1-2H3
FORMULA
C9H11NO
Common name
2-methyl-2-(3-pyridyl)propanal
IUPAC name
2-methyl-2-(3-pyridyl)propanal
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 |
|---|---|---|---|---|---|
| 2igx_ligand_2_11.mol2 | 2igx | 0.809524 | -6.60 | C(C)c1cccnc1 | 8 |
| 4q1n_ligand_1_5.mol2 | 4q1n | 0.809524 | -6.52 | c1ccc(cn1)C(C)C | 9 |
| 4rxc_ligand_2_5.mol2 | 4rxc | 0.809524 | -6.30 | c1(cccnc1)CC | 8 |
| 4flh_ligand_1_3.mol2 | 4flh | 0.809524 | -5.89 | c1ncc(cc1)CC | 8 |
| 4f63_ligand_2_14.mol2 | 4f63 | 0.809524 | -5.60 | c1(cccnc1)CC | 8 |
120 ,
13
