Albendazole oxide

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Albendazole oxide
DrugBank Accession Number
DB13871
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 281.331
Monoisotopic: 281.083412051
Chemical Formula
C12H15N3O3S
Synonyms
  • (±)-albendazole sulfoxide
  • Albendazole oxide
  • Albendazole S-oxide
  • Albendazole sulfoxide
  • Methyl 5-(propylsulfinyl)-2-benzimidazolecarbamate
  • Ricobendazole
  • Rycobendazole
External IDs
  • RS 8852

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
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
Not Available

Interactions

Drug Interactions
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
MethotrexateThe excretion of Methotrexate can be decreased when combined with Albendazole oxide.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Not Available
Direct Parent
Benzimidazoles
Alternative Parents
Benzenoids / Imidazoles / Heteroaromatic compounds / Sulfoxides / Sulfinyl compounds / Propargyl-type 1,3-dipolar organic compounds / Carboximidic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds
show 3 more
Substituents
Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Carboximidic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Organic 1,3-dipolar compound
show 10 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
sulfoxide (CHEBI:16959) / a small molecule (ALBENDAZOLE-S-OXIDE)
Affected organisms
Not Available

Chemical Identifiers

UNII
J39B52TV34
CAS number
54029-12-8
InChI Key
VXTGHWHFYNYFFV-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
IUPAC Name
methyl N-[5-(propane-1-sulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate
SMILES
CCCS(=O)C1=CC=C2NC(NC(=O)OC)=NC2=C1

References

General References
Not Available
Human Metabolome Database
HMDB0060560
KEGG Drug
D07106
KEGG Compound
C02809
PubChem Compound
83969
PubChem Substance
347829323
ChemSpider
75767
ChEBI
16959
ChEMBL
CHEMBL1665
Wikipedia
Albendazole

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.901 mg/mLALOGPS
logP1.18ALOGPS
logP1.57Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)9.26Chemaxon
pKa (Strongest Basic)3.58Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area84.08 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity74.53 m3·mol-1Chemaxon
Polarizability29.48 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-7690000000-21e36ddf2465905dc755
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001i-0090000000-4f8faf80d5525c831f61
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0006-0090000000-e552a43e2f05f7fd3a52
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0a4i-0390000000-4daf753348e11cbca5d9
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0a4i-0940000000-be363233970a009f5c67
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0a4i-0900000000-19ee9c1374c824bdde53
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-0090000000-fb363e5bfa2b31221b2e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0590000000-ff3eae7d4dcc0b9fdaee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0lz9-0090000000-34bdfc91192f93c3c6bc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-9a92e276a34b5671e085
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08gi-0190000000-c19bde0d96d5a7f9d13c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2590000000-48b7ba1b3d757454fc4e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-0090000000-fb363e5bfa2b31221b2e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0590000000-ff3eae7d4dcc0b9fdaee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0lz9-0090000000-34bdfc91192f93c3c6bc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-9a92e276a34b5671e085
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2590000000-48b7ba1b3d757454fc4e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08gi-0190000000-c19bde0d96d5a7f9d13c
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]-183.1461749
predicted
DarkChem Lite v0.1.0
[M-H]-183.2588749
predicted
DarkChem Lite v0.1.0
[M-H]-168.8018
predicted
DeepCCS 1.0 (2019)
[M-H]-183.1461749
predicted
DarkChem Lite v0.1.0
[M-H]-183.2588749
predicted
DarkChem Lite v0.1.0
[M-H]-168.8018
predicted
DeepCCS 1.0 (2019)
[M+H]+182.9111749
predicted
DarkChem Lite v0.1.0
[M+H]+183.5662749
predicted
DarkChem Lite v0.1.0
[M+H]+171.15984
predicted
DeepCCS 1.0 (2019)
[M+H]+182.9111749
predicted
DarkChem Lite v0.1.0
[M+H]+183.5662749
predicted
DarkChem Lite v0.1.0
[M+H]+171.15984
predicted
DeepCCS 1.0 (2019)
[M+Na]+183.0988749
predicted
DarkChem Lite v0.1.0
[M+Na]+183.5882749
predicted
DarkChem Lite v0.1.0
[M+Na]+177.2531
predicted
DeepCCS 1.0 (2019)
[M+Na]+183.0988749
predicted
DarkChem Lite v0.1.0
[M+Na]+183.5882749
predicted
DarkChem Lite v0.1.0
[M+Na]+177.2531
predicted
DeepCCS 1.0 (2019)

Drug created at July 07, 2017 20:26 / Updated at February 21, 2021 18:54