NAV

Bufuralol

Identification

Generic Name
Bufuralol
DrugBank Accession Number
DB06726
Background

Bufuralol is a new, non-selective -adrenoceptor blocking agent.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 261.3593
Monoisotopic: 261.172878985
Chemical Formula
C16H23NO2
Synonyms
  • Bufuralol
  • Bufuralolum
External IDs
  • Ro 3-4787
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBeta adrenergic receptor
antagonist
Humans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Hover over products below to view reaction partners

Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
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interactions in your software
AbataceptThe metabolism of Bufuralol can be increased when combined with Abatacept.
AbirateroneThe metabolism of Bufuralol can be decreased when combined with Abiraterone.
AcarboseThe therapeutic efficacy of Acarbose can be increased when used in combination with Bufuralol.
AcebutololThe metabolism of Bufuralol can be decreased when combined with Acebutolol.
AceclofenacAceclofenac may decrease the antihypertensive activities of Bufuralol.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Bufuralol hydrochlorideG66IY7Q7S460398-91-6KJBONRGCLLBWCJ-UHFFFAOYSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzofurans
Sub Class
Not Available
Direct Parent
Benzofurans
Alternative Parents
Aralkylamines / Benzenoids / Heteroaromatic compounds / Furans / Secondary alcohols / 1,2-aminoalcohols / Oxacyclic compounds / Dialkylamines / Organopnictogen compounds / Hydrocarbon derivatives
show 1 more
Substituents
1,2-aminoalcohol / Alcohol / Amine / Aralkylamine / Aromatic alcohol / Aromatic heteropolycyclic compound / Benzenoid / Benzofuran / Furan / Heteroaromatic compound
show 10 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
benzofurans (CHEBI:34593)
Affected organisms
Not Available

Chemical Identifiers

UNII
891H89GFT4
CAS number
54340-62-4
InChI Key
SSEBTPPFLLCUMN-UHFFFAOYSA-N
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
IUPAC Name
2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethan-1-ol
SMILES
CCC1=CC=CC2=C1OC(=C2)C(O)CNC(C)(C)C

References

General References
Not Available
KEGG Compound
C13769
PubChem Compound
71733
PubChem Substance
99443272
ChemSpider
64777
BindingDB
21362
ChEBI
34593
ChEMBL
CHEMBL296035
PharmGKB
PA166110256
Wikipedia
Bufuralol

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
logP3.50HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility0.0356 mg/mLALOGPS
logP3.24ALOGPS
logP2.99Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)13.06Chemaxon
pKa (Strongest Basic)9.24Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area45.4 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity77.43 m3·mol-1Chemaxon
Polarizability30.88 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.6584
Caco-2 permeable+0.5
P-glycoprotein substrateSubstrate0.6455
P-glycoprotein inhibitor INon-inhibitor0.5653
P-glycoprotein inhibitor IINon-inhibitor0.879
Renal organic cation transporterNon-inhibitor0.9148
CYP450 2C9 substrateNon-substrate0.7906
CYP450 2D6 substrateSubstrate0.8918
CYP450 3A4 substrateNon-substrate0.563
CYP450 1A2 substrateNon-inhibitor0.6892
CYP450 2C9 inhibitorNon-inhibitor0.847
CYP450 2D6 inhibitorNon-inhibitor0.6556
CYP450 2C19 inhibitorNon-inhibitor0.7983
CYP450 3A4 inhibitorNon-inhibitor0.896
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6981
Ames testNon AMES toxic0.9132
CarcinogenicityNon-carcinogens0.8102
BiodegradationNot ready biodegradable0.9828
Rat acute toxicity2.5050 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9709
hERG inhibition (predictor II)Non-inhibitor0.7625
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0570-6930000000-a6fbb42956d8d2387936
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0190000000-ace506b42bf1a9ade381
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-8815bc65d7d8f1614dc2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ke-1920000000-af3fedc3d18722dced96
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-3920000000-40a0f798c479c7403b8f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-94f10fc45414f00df1f8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9300000000-f7d5527ca80b61c9f24d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-164.87563
predicted
DeepCCS 1.0 (2019)
[M+H]+167.23361
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.32677
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Beta adrenergic receptor (Protein Group)
Kind
Protein group
Organism
Humans
Pharmacological action
Unknown
Actions
Antagonist
General Function
Receptor signaling protein activity
Specific Function
Beta-adrenergic receptors mediate the catecholamine-induced activation of adenylate cyclase through the action of G proteins. This receptor binds epinephrine and norepinephrine with approximately e...
Components:
NameUniProt ID
Beta-1 adrenergic receptorP08588
Beta-2 adrenergic receptorP07550
Beta-3 adrenergic receptorP13945
References
  1. Zimmerman TJ, Boger WP 3rd: The beta-adrenergic blocking agents and the treatment of glaucoma. Surv Ophthalmol. 1979 May-Jun;23(6):347-62. [Article]

Enzymes

Details1. Cytochrome P450 2D6
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Substrate
General Function
Steroid hydroxylase activity
Specific Function
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic...
Gene Name
CYP2D6
Uniprot ID
P10635
Uniprot Name
Cytochrome P450 2D6
Molecular Weight
55768.94 Da
References
  1. Flockhart Table of Drug Interactions [Link]

Drug created at August 18, 2010 19:54 / Updated at February 21, 2021 18:52