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Methyl 4-thio-beta-D-glucopyranoside

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Overview

Structure
DrugBank ID
DB01648
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Methyl 4-thio-beta-D-glucopyranoside
DrugBank Accession Number
DB01648
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 210.248
Monoisotopic: 210.056194248
Chemical Formula
C7H14O5S
Synonyms
  • Methyl 4-thio-β-D-glucopyranoside
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Pharmacology

Indication

Not Available

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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
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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

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Monosaccharides
Alternative Parents
Oxanes / Secondary alcohols / Oxacyclic compounds / Alkylthiols / Acetals / Primary alcohols / Hydrocarbon derivatives
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Alkylthiol / Hydrocarbon derivative / Monosaccharide / Organoheterocyclic compound / Organosulfur compound / Oxacycle / Oxane
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PFROTWRHYMLGHR-NYMZXIIRSA-N
InChI
InChI=1S/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7-/m1/s1
IUPAC Name
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-methoxy-5-sulfanyloxane-3,4-diol
SMILES
CO[C@@H]1O[C@H](CO)[C@@H](S)[C@H](O)[C@H]1O

References

General References
Not Available
PubChem Compound
447600
PubChem Substance
46507670
ChemSpider
394645
ZINC
ZINC000005888013
PDBe Ligand
GTM
PDB Entries
1ocb / 1p6w

Clinical Trials

Clinical Trials
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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 Solubility40.6 mg/mLALOGPS
logP-0.79ALOGPS
logP-1.3Chemaxon
logS-0.71ALOGPS
pKa (Strongest Acidic)9.5Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area79.15 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity46.88 m3·mol-1Chemaxon
Polarizability20.36 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.917
Blood Brain Barrier-0.6326
Caco-2 permeable-0.759
P-glycoprotein substrateNon-substrate0.6099
P-glycoprotein inhibitor INon-inhibitor0.8464
P-glycoprotein inhibitor IINon-inhibitor0.9405
Renal organic cation transporterNon-inhibitor0.8602
CYP450 2C9 substrateNon-substrate0.7803
CYP450 2D6 substrateNon-substrate0.8575
CYP450 3A4 substrateNon-substrate0.6117
CYP450 1A2 substrateNon-inhibitor0.9004
CYP450 2C9 inhibitorNon-inhibitor0.9033
CYP450 2D6 inhibitorNon-inhibitor0.9252
CYP450 2C19 inhibitorNon-inhibitor0.8666
CYP450 3A4 inhibitorNon-inhibitor0.9553
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8435
Ames testNon AMES toxic0.5837
CarcinogenicityNon-carcinogens0.9535
BiodegradationReady biodegradable0.7146
Rat acute toxicity1.6874 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9806
hERG inhibition (predictor II)Non-inhibitor0.9222
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-MSsplash10-002f-7900000000-9ccd779d1b8727089963
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0490000000-1d91649e0a376c853417
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-38143665000884196052
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03k9-3900000000-f7eeb902d6c2d58ecb9f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1910000000-8323ddfa91af056b9261
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-9400000000-61b7a5dceca4952eda68
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4u-9300000000-32a9c8f6ee699c8fd52e
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]-145.11784
predicted
DeepCCS 1.0 (2019)
[M+H]+147.51343
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.15547
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51