BUPROPION

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC N06AX12
UNII 01ZG3TPX31
EPA CompTox DTXSID7022706

Structure

InChI Key SNPPWIUOZRMYNY-UHFFFAOYSA-N
Smiles CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChI
InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18ClNO
Molecular Weight 239.75
AlogP 3.3
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 29.1
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
- 1.8-15 - - -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
- 1.8-15 - - -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor delta subunit
- 7.9 - - -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor gamma subunit
- 7.9 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 443-945 - 371.54-871 61.5-78.3
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 7.2-108.53
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 105.6-108.53
Homo sapiens
- 1.8-945 - 441-871 7.2-78.3
Rattus norvegicus
- 900 - - -

Environmental Exposure

Environmental Exposure Map
Countries
USA

Cross References

Resources Reference
ChEBI 3219
ChEMBL CHEMBL894
DrugBank DB01156
DrugCentral 435
FDA SRS 01ZG3TPX31
Human Metabolome Database HMDB0001510
Guide to Pharmacology 7135
KEGG C06860
PharmGKB PA448687
PubChem 444
SureChEMBL SCHEMBL38777
CONTENTS