Common name
1-propyl-3,6-dihydro-2H-pyridine
IUPAC name
1-propyl-3,6-dihydro-2H-pyridine
SMILES
CCCN1CCC=CC1
Common name
1-propyl-3,6-dihydro-2H-pyridine
IUPAC name
1-propyl-3,6-dihydro-2H-pyridine
SMILES
CCCN1CCC=CC1
INCHI
InChI=1S/C8H15N/c1-2-6-9-7-4-3-5-8-9/h3-4H,2,5-8H2,1H3
FORMULA
C8H15N
Common name
1-propyl-3,6-dihydro-2H-pyridine
IUPAC name
1-propyl-3,6-dihydro-2H-pyridine
Molecular weight
125.211
clogP
1.610
clogS
-1.290
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
3.24
Number of Rings
1
Rotatable Bond
2
| 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_3_16.mol2 | 1uk1 | 1 | -6.03 | C([N@@H+]1CC=CCC1)CC | 9 |
| 1uk0_ligand_3_6.mol2 | 1uk0 | 1 | -5.94 | [N@@H+]1(CC=CCC1)CCC | 9 |
| 1uk1_ligand_2_12.mol2 | 1uk1 | 0.953488 | -5.90 | C([N@@H+]1CC=CCC1)C | 8 |
| 1uk0_ligand_2_7.mol2 | 1uk0 | 0.953488 | -5.86 | [N@@H+]1(CC=CCC1)CC | 8 |
| 1uk1_ligand_4_10.mol2 | 1uk1 | 0.934783 | -6.16 | C([N@@H+]1CC=CCC1)CCC | 10 |
| 1uk1_ligand_1_4.mol2 | 1uk1 | 0.906977 | -5.71 | C[N@@H+]1CC=CCC1 | 7 |
| 4l6s_ligand_1_1.mol2 | 4l6s | 0.906977 | -5.70 | C[N@@H+]1CCC=CC1 | 7 |
| 1uk0_ligand_1_3.mol2 | 1uk0 | 0.906977 | -5.62 | [N@@H+]1(CC=CCC1)C | 7 |
| 1uk1_ligand_frag_5.mol2 | 1uk1 | 0.860465 | -5.59 | [NH2+]1CC=CCC1 | 6 |
| 4l6s_ligand_frag_2.mol2 | 4l6s | 0.860465 | -5.57 | [NH2+]1CCC=CC1 | 6 |
100 ,
11
