NAV

Tioxolone

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

Identification

Generic Name
Tioxolone
DrugBank Accession Number
DB13343
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 168.17
Monoisotopic: 167.988115163
Chemical Formula
C7H4O3S
Synonyms
  • tioxolona
  • Tioxolone
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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

Categories

ATC Codes
D10AB03 — Tioxolone
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
1-hydroxy-2-unsubstituted benzenoids
Direct Parent
1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Heteroaromatic compounds / Organic thiocarbonic acid derivatives / Oxacyclic compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Heteroaromatic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organoheterocyclic compound / Organooxygen compound / Oxacycle / Thiocarbonic acid derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
benzoxathiole (CHEBI:568021)
Affected organisms
Not Available

Chemical Identifiers

UNII
S0FAJ1R9CD
CAS number
4991-65-5
InChI Key
SLYPOVJCSQHITR-UHFFFAOYSA-N
InChI
InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
IUPAC Name
6-hydroxy-2H-1,3-benzoxathiol-2-one
SMILES
OC1=CC2=C(SC(=O)O2)C=C1

References

General References
Not Available
ChemSpider
65113
BindingDB
50252093
RxNav
2059173
ChEBI
568021
ChEMBL
CHEMBL442687
ZINC
ZINC000000002181
PDBe Ligand
VUO
Wikipedia
Tioxolone
PDB Entries
8oog

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility3.71 mg/mLALOGPS
logP1.97ALOGPS
logP2.06Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)7.35Chemaxon
pKa (Strongest Basic)-5.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.53 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity40.96 m3·mol-1Chemaxon
Polarizability15.04 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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-82dfc352231da68fd51c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-9253934a377fd35c8002
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-2e690c94f6003c766f73
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-75e42b559bde5e9e74f5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000y-9600000000-86b0ee5eabcc78fa2218
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-9800000000-4cc26004df35922750ed
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]-127.6050103
predicted
DarkChem Lite v0.1.0
[M-H]-128.64633
predicted
DeepCCS 1.0 (2019)
[M+H]+127.9896103
predicted
DarkChem Lite v0.1.0
[M+H]+131.61269
predicted
DeepCCS 1.0 (2019)
[M+Na]+127.8986103
predicted
DarkChem Lite v0.1.0
[M+Na]+141.12802
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:40 / Updated at February 21, 2021 18:54