bufuralol   Click here for help

GtoPdb Ligand ID: 9834

Compound class: Synthetic organic
Comment: Potent beta-adrenoceptor antagonist, which is metabolized by CYP2D6.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 45.4
Molecular weight 261.17
XLogP 2.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCc1cccc2c1oc(c2)C(CNC(C)(C)C)O
Isomeric SMILES CCc1cccc2c1oc(c2)C(CNC(C)(C)C)O
InChI InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3
InChI Key SSEBTPPFLLCUMN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol
Database Links Click here for help
CAS Registry No. 54340-62-4
ChEMBL Ligand CHEMBL296035
DrugCentral Ligand 424
GtoPdb PubChem SID 363894128
PubChem CID 71733
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