Common name
1,2,3,6-tetrahydropyridine
IUPAC name
1,2,3,6-tetrahydropyridine
SMILES
N1CCC=CC1
Common name
1,2,3,6-tetrahydropyridine
IUPAC name
1,2,3,6-tetrahydropyridine
SMILES
N1CCC=CC1
INCHI
InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2
FORMULA
C5H9N
Common name
1,2,3,6-tetrahydropyridine
IUPAC name
1,2,3,6-tetrahydropyridine
Molecular weight
83.132
clogP
1.344
clogS
-0.739
Frequency
0.0003
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
12.03
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00325 | Droperidol |
|
Antipsychotic Agents; Adjuvants, Anesthesia; Adrenergic alpha-1 Receptor Antagonists; Antiemetics; Dopamine Antagonists; Nervous System; Psycholeptics; Butyrophenone Derivatives; Dopamine D2 Receptor Antagonists; | Droperidol is ssed to produce tranquilization and to reduce the incidence of nausea and vomiting in surgical and diagnostic procedures. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1uk1_ligand_frag_5.mol2 | 1uk1 | 1 | -5.59 | [NH2+]1CC=CCC1 | 6 |
| 4l6s_ligand_frag_2.mol2 | 4l6s | 1 | -5.57 | [NH2+]1CCC=CC1 | 6 |
| 1ouy_ligand_frag_4.mol2 | 1ouy | 1 | -5.51 | C1=CC[NH2+]CC1 | 6 |
| 1uk0_ligand_frag_4.mol2 | 1uk0 | 1 | -5.51 | [NH2+]1CC=CCC1 | 6 |
| 1uk1_ligand_1_4.mol2 | 1uk1 | 0.948718 | -5.71 | C[N@@H+]1CC=CCC1 | 7 |
| 4l6s_ligand_1_1.mol2 | 4l6s | 0.948718 | -5.70 | C[N@@H+]1CCC=CC1 | 7 |
| 1uk0_ligand_1_3.mol2 | 1uk0 | 0.948718 | -5.62 | [N@@H+]1(CC=CCC1)C | 7 |
| 1uk1_ligand_2_12.mol2 | 1uk1 | 0.902439 | -5.90 | C([N@@H+]1CC=CCC1)C | 8 |
| 1uk0_ligand_2_7.mol2 | 1uk0 | 0.902439 | -5.86 | [N@@H+]1(CC=CCC1)CC | 8 |
100 ,
11
