Common name
1-(4-fluorophenyl)propan-1-one
IUPAC name
1-(4-fluorophenyl)propan-1-one
SMILES
C(C)C(=O)c1ccc(cc1)F
Common name
1-(4-fluorophenyl)propan-1-one
IUPAC name
1-(4-fluorophenyl)propan-1-one
SMILES
C(C)C(=O)c1ccc(cc1)F
INCHI
InChI=1S/C9H9FO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
FORMULA
C9H9FO
Common name
1-(4-fluorophenyl)propan-1-one
IUPAC name
1-(4-fluorophenyl)propan-1-one
Molecular weight
152.166
clogP
2.910
clogS
-2.794
Frequency
0.0014
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
17.07
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. |
| FDBD00375 | Haloperidol |
|
Antipsychotic Agents; Antiemetics; Dopamine Antagonists; Anti-Dyskinesia Agents; Butyrophenones; Antidyskinetics; Nervous System; Psycholeptics; Butyrophenone Derivatives; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the management of psychotic disorders (eg. schizophrenia) and delirium, as well as to control tics and vocal utterances of Tourette's syndrome (Gilles de la Tourette's syndrome). Also used for the treatment of severe behavioural problems in children with disrubtive behaviour disorder or ADHD (attention-deficit hyperactivity disorder). Haloperidol has been used in the prevention and control of severe nausea and vomiting. |
| FDBD01752 | Melperone |
|
Antipsychotic Agents; Nervous System; Psycholeptics; Butyrophenone Derivatives; | For the treatment of schizophrenia. |
| FDBD01784 | Pipamperone |
|
Antipsychotic Agents; Nervous System; Psycholeptics; Butyrophenone Derivatives; | Used in the treatment of schizophrenia. |
4 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ogz_ligand_2_20.mol2 | 2ogz | 0.868421 | -7.08 | c1(ccc(F)cc1)C(=O)C | 10 |
| 2rjp_ligand_2_35.mol2 | 2rjp | 0.736842 | -7.34 | c1ccc(cc1)C(=O)C(C)C | 11 |
| 3f0r_ligand_2_3.mol2 | 3f0r | 0.736842 | -6.82 | C(C)C(=O)c1ccccc1 | 10 |
| 1c3r_ligand_2_3.mol2 | 1c3r | 0.736842 | -6.64 | C(C)C(=O)c1ccccc1 | 10 |
| 4wx4_ligand_2_14.mol2 | 4wx4 | 0.736842 | -6.45 | C(C)(C)C(=O)c1ccccc1 | 11 |
| 3c10_ligand_2_3.mol2 | 3c10 | 0.736842 | -6.29 | C(C)C(=O)c1ccccc1 | 10 |
| 4wx7_ligand_2_13.mol2 | 4wx7 | 0.736842 | -6.19 | c1c(cccc1)C(=O)C(C)C | 11 |
101 ,
11
