haloperidol   Click here for help

GtoPdb Ligand ID: 86

Synonyms: Haldol® | MCN-JR-1625 | R-1625 | Serenace®
Approved drug PDB Ligand
haloperidol is an approved drug (FDA (1967))
Compound class: Synthetic organic
Comment: Haloperidol is a typical antipsychotic drug.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 40.54
Molecular weight 375.14
XLogP 4.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl
Isomeric SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl
InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
InChI Key LNEPOXFFQSENCJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1967))
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name Click here for help
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
International Nonproprietary Names Click here for help
INN number INN
918 haloperidol
Synonyms Click here for help
Haldol® | MCN-JR-1625 | R-1625 | Serenace®
Database Links Click here for help
BindingDB Ligand 21398
BitterDB Ligand 66
CAS Registry No. 52-86-8
ChEBI CHEBI:5613
ChEMBL Ligand CHEMBL54
DrugBank Ligand DB00502
DrugCentral Ligand 1353
GtoPdb PubChem SID 135650345
PubChem CID 3559
RCSB PDB Ligand GMJ
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Wikipedia Haloperidol