Common name
3-isopropylpyridine
IUPAC name
3-isopropylpyridine
SMILES
n1cc(ccc1)C(C)C
Common name
3-isopropylpyridine
IUPAC name
3-isopropylpyridine
SMILES
n1cc(ccc1)C(C)C
INCHI
InChI=1S/C8H11N/c1-7(2)8-4-3-5-9-6-8/h3-7H,1-2H3
FORMULA
C8H11N
Common name
3-isopropylpyridine
IUPAC name
3-isopropylpyridine
Molecular weight
121.180
clogP
2.297
clogS
-2.194
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
12.89
Number of Rings
1
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. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2igx_ligand_2_11.mol2 | 2igx | 1 | -6.60 | C(C)c1cccnc1 | 8 |
| 4q1n_ligand_1_5.mol2 | 4q1n | 1 | -6.52 | c1ccc(cn1)C(C)C | 9 |
| 4rxc_ligand_2_5.mol2 | 4rxc | 1 | -6.30 | c1(cccnc1)CC | 8 |
| 4flh_ligand_1_3.mol2 | 4flh | 1 | -5.89 | c1ncc(cc1)CC | 8 |
| 4f63_ligand_2_14.mol2 | 4f63 | 1 | -5.60 | c1(cccnc1)CC | 8 |
| 4cu1_ligand_2_5.mol2 | 4cu1 | 1 | -5.56 | CCc1cnccc1 | 8 |
| 1j4r_ligand_2_81.mol2 | 1j4r | 1 | -5.54 | C(c1cccnc1)C | 8 |
102 ,
11
