BUSPIRONE

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Synonyms
Status
Molecule Category Free-form
ATC N05BE01
UNII TK65WKS8HL
EPA CompTox DTXSID2022707

Structure

InChI Key QWCRAEMEVRGPNT-UHFFFAOYSA-N
Smiles O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChI
InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H31N5O2
Molecular Weight 385.51
AlogP 2.09
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 69.64
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 4.81
Ion channel Ligand-gated ion channel GABA-A receptor
- - - - 0
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 2
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - 575.44 138-367 0-33
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- 55-280 - 13-852 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
15.14-186.21 7.13-60 10 3.1-851 43-84
Membrane receptor
15.14-186.21 7.13-60 10 3.1-851 43-84
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -13.9-33.3
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 24.7
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- - - - 70
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - 3.1-660 -
Cavia porcellus
- 263 - - 2
Homo sapiens
15.14-186.21 - - 4-840 -13.9-70
Oryctolagus cuniculus
- - 575.44 - -
Rattus norvegicus
- 11-55 - 3.8-600 0-84

Related Entries

Environmental Exposure

Environmental Exposure Map
Countries
Romania
Slovakia

Cross References

Resources Reference
ChEBI 3223
ChEMBL CHEMBL49
DrugBank DB00490
DrugCentral 437
FDA SRS TK65WKS8HL
Human Metabolome Database HMDB0014633
Guide to Pharmacology 36
KEGG C06861
PharmGKB PA448689
PubChem 2477
SureChEMBL SCHEMBL16398
ZINC ZINC000001530571
CONTENTS