NAV

Monothioglycerol

Identification

Generic Name
Monothioglycerol
DrugBank Accession Number
DB03864
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 108.159
Monoisotopic: 108.02450019
Chemical Formula
C3H8O2S
Synonyms
Not Available
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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
TargetActionsOrganism
UProlyl endopeptidaseNot AvailableHumans
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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
1,2-diols
Alternative Parents
Secondary alcohols / Alkylthiols / Primary alcohols / Hydrocarbon derivatives
Substituents
1,2-diol / Aliphatic acyclic compound / Alkylthiol / Hydrocarbon derivative / Organosulfur compound / Primary alcohol / Secondary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
monothioglycerol (CHEBI:45619)
Affected organisms
Not Available

Chemical Identifiers

UNII
AAO1P0WSXJ
CAS number
Not Available
InChI Key
PJUIMOJAAPLTRJ-GSVOUGTGSA-N
InChI
InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2/t3-/m1/s1
IUPAC Name
(2R)-3-sulfanylpropane-1,2-diol
SMILES
OC[C@@H](O)CS

References

General References
Not Available
PubChem Compound
447638
PubChem Substance
46508507
ChemSpider
394673
RxNav
1363062
ChEBI
45619
ZINC
ZINC000003860581
PDBe Ligand
SGM
Wikipedia
3-Mercaptopropane-1,2-diol
PDB Entries
1ogu / 1oi9 / 1oiu / 1oiy / 1qfm / 2iw6 / 2iw8 / 2iw9 / 3bht / 3bhv …
show 26 more

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility40.5 mg/mLALOGPS
logP-0.29ALOGPS
logP-0.74Chemaxon
logS-0.43ALOGPS
pKa (Strongest Acidic)9.92Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity26.7 m3·mol-1Chemaxon
Polarizability10.98 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9477
Blood Brain Barrier+0.5223
Caco-2 permeable-0.7244
P-glycoprotein substrateNon-substrate0.7678
P-glycoprotein inhibitor INon-inhibitor0.9214
P-glycoprotein inhibitor IINon-inhibitor0.9712
Renal organic cation transporterNon-inhibitor0.9323
CYP450 2C9 substrateNon-substrate0.8748
CYP450 2D6 substrateNon-substrate0.8603
CYP450 3A4 substrateNon-substrate0.7934
CYP450 1A2 substrateNon-inhibitor0.5963
CYP450 2C9 inhibitorNon-inhibitor0.9236
CYP450 2D6 inhibitorNon-inhibitor0.9456
CYP450 2C19 inhibitorNon-inhibitor0.8876
CYP450 3A4 inhibitorNon-inhibitor0.9676
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9087
Ames testNon AMES toxic0.8612
CarcinogenicityNon-carcinogens0.6626
BiodegradationReady biodegradable0.6177
Rat acute toxicity2.0414 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9613
hERG inhibition (predictor II)Non-inhibitor0.8859
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-MSsplash10-000t-9000000000-4cd9f73750a06fa23948
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-7fd377ac7e3009f44586
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-9700000000-a95ee51beae2e5646e9b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-32abe4cb225e13482f00
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-ff88c355419302411e58
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-84f4677c052ff67c9cd1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-49e39c60f488c3dfb98e
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]-111.9899577
predicted
DarkChem Lite v0.1.0
[M-H]-122.61537
predicted
DeepCCS 1.0 (2019)
[M+H]+112.4790577
predicted
DarkChem Lite v0.1.0
[M+H]+124.537674
predicted
DeepCCS 1.0 (2019)
[M+Na]+112.3073577
predicted
DarkChem Lite v0.1.0
[M+Na]+132.26678
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prolyl endopeptidase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type peptidase activity
Specific Function
Cleaves peptide bonds on the C-terminal side of prolyl residues within peptides that are up to approximately 30 amino acids long.
Gene Name
PREP
Uniprot ID
P48147
Uniprot Name
Prolyl endopeptidase
Molecular Weight
80698.945 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52