NAV

Nifurtoinol

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

Identification

Generic Name
Nifurtoinol
DrugBank Accession Number
DB13730
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 268.185
Monoisotopic: 268.044383994
Chemical Formula
C9H8N4O6
Synonyms
  • Nifurtoinol
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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
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.
Not Available
Food Interactions
Not Available

Products

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Categories

ATC Codes
J01XE02 — Nifurtoinol
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azolidines
Sub Class
Imidazolidines
Direct Parent
Hydantoins
Alternative Parents
Alpha amino acids and derivatives / Nitroaromatic compounds / Nitrofurans / Semicarbazones / Dicarboximides / Heteroaromatic compounds / Organic carbonic acids and derivatives / Oxacyclic compounds / Propargyl-type 1,3-dipolar organic compounds / Alkanolamines
show 7 more
Substituents
2-nitrofuran / Alkanolamine / Allyl-type 1,3-dipolar organic compound / Alpha-amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / C-nitro compound / Carbonic acid derivative / Carbonyl group / Carboxylic acid derivative
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
980688H13O
CAS number
1088-92-2
InChI Key
UIDWQGRXEVDFCA-XCVCLJGOSA-N
InChI
InChI=1S/C9H8N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18/h1-3,14H,4-5H2/b10-3+
IUPAC Name
3-(hydroxymethyl)-1-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]imidazolidine-2,4-dione
SMILES
OCN1C(=O)CN(\N=C\C2=CC=C(O2)[N+]([O-])=O)C1=O

References

General References
Not Available
ChemSpider
7845528
ChEBI
88255
ChEMBL
CHEMBL1697763
ZINC
ZINC000001482118
Wikipedia
Nifurtoinol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.544 mg/mLALOGPS
logP-0.57ALOGPS
logP-0.58Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)11.84Chemaxon
pKa (Strongest Basic)-2.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area129.49 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity58.11 m3·mol-1Chemaxon
Polarizability23.68 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
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-MSsplash10-0016-9630000000-e5b5d25d3ebb089d0b53
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]-169.0691734
predicted
DarkChem Lite v0.1.0
[M-H]-148.8301
predicted
DeepCCS 1.0 (2019)
[M+H]+168.8621734
predicted
DarkChem Lite v0.1.0
[M+H]+152.09016
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.1253734
predicted
DarkChem Lite v0.1.0
[M+Na]+160.02211
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:47 / Updated at February 21, 2021 18:54