BUFEXAMAC

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Synonyms
Status
Molecule Category Free-form
ATC M01AB17 M02AA09
UNII 4T3C38J78L
EPA CompTox DTXSID7045368

Structure

InChI Key MXJWRABVEGLYDG-UHFFFAOYSA-N
Smiles CCCCOc1ccc(CC(=O)NO)cc1
InChI
InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17NO3
Molecular Weight 223.27
AlogP 1.91
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 58.56
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 128.82 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 89.04-92.18
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 89.04-92.18
Rattus norvegicus
- 128.82 - - -

Cross References

Resources Reference
ChEBI 31317
ChEMBL CHEMBL94394
DrugBank DB13346
DrugCentral 3047
FDA SRS 4T3C38J78L
Guide to Pharmacology 7498
PDB A4Z
PubChem 2466
SureChEMBL SCHEMBL25215
ZINC ZINC000003871797
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