Nifurtoinol

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

Identification

Name
Nifurtoinol
Accession Number
DB13730
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Nifurtoinol
Categories
UNII
980688H13O
CAS number
1088-92-2
Weight
Average: 268.185
Monoisotopic: 268.044383994
Chemical Formula
C9H8N4O6
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
ChemSpider
7845528
ChEBI
88255
ChEMBL
CHEMBL1697763
ZINC
ZINC000001482118
Wikipedia
Nifurtoinol
ATC Codes
J01XE02 — Nifurtoinol

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Hydantoin / Alpha-amino acid or derivatives / Nitroaromatic compound / 2-nitrofuran / Semicarbazone / Dicarboximide / Heteroaromatic compound / Furan / Semicarbazide / C-nitro compound
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on June 23, 2017 14:47 / Updated on March 01, 2020 21:38

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