NAV

1-Hydroxy-1-Thio-Glycerol

Identification

Generic Name
1-Hydroxy-1-Thio-Glycerol
DrugBank Accession Number
DB01684
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 124.159
Monoisotopic: 124.019414812
Chemical Formula
C3H8O3S
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
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

Drug Categories
Not Available
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 / Sulfenyl compounds / SO-thioperoxols / S-alkylsulfenates / Primary alcohols / Hydrocarbon derivatives
Substituents
1,2-diol / Aliphatic acyclic compound / Hydrocarbon derivative / Organosulfur compound / Primary alcohol / S-alkylsulfenate / Secondary alcohol / So-thioperoxol / Sulfenyl compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DLQCXFUWHQZWJQ-GSVOUGTGSA-N
InChI
InChI=1S/C3H8O3S/c4-1-3(5)2-7-6/h3-6H,1-2H2/t3-/m1/s1
IUPAC Name
(2R)-3-(hydroxysulfanyl)propane-1,2-diol
SMILES
OC[C@@H](O)CSO

References

General References
Not Available
PubChem Compound
5289354
PubChem Substance
46507555
ChemSpider
4451343
PDBe Ligand
SGL
PDB Entries
1qfm

Clinical Trials

Clinical Trials
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 Solubility607.0 mg/mLALOGPS
logP-1.8ALOGPS
logP-1.1Chemaxon
logS0.69ALOGPS
pKa (Strongest Acidic)13.63Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area60.69 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity28.48 m3·mol-1Chemaxon
Polarizability11.89 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8336
Blood Brain Barrier+0.6368
Caco-2 permeable-0.7335
P-glycoprotein substrateNon-substrate0.7733
P-glycoprotein inhibitor INon-inhibitor0.9003
P-glycoprotein inhibitor IINon-inhibitor0.994
Renal organic cation transporterNon-inhibitor0.9334
CYP450 2C9 substrateNon-substrate0.8773
CYP450 2D6 substrateNon-substrate0.8428
CYP450 3A4 substrateNon-substrate0.7268
CYP450 1A2 substrateNon-inhibitor0.7738
CYP450 2C9 inhibitorNon-inhibitor0.8675
CYP450 2D6 inhibitorNon-inhibitor0.8926
CYP450 2C19 inhibitorNon-inhibitor0.8089
CYP450 3A4 inhibitorNon-inhibitor0.9511
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9269
Ames testNon AMES toxic0.6674
CarcinogenicityNon-carcinogens0.5869
BiodegradationReady biodegradable0.7914
Rat acute toxicity2.0918 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9405
hERG inhibition (predictor II)Non-inhibitor0.8913
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-MSsplash10-03dj-9000000000-841dafdd8e71a2e6146c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-9300000000-78894acac1d8ecf5af8d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-3900000000-3bed1ab2121c60a2a99c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-100aecc1629bc4327b0c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-9100000000-6dbf361819331439a645
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006t-9000000000-5874a40c233126eb2628
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06y5-9000000000-a0f379e01e3e1feb994d
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]-121.57832
predicted
DeepCCS 1.0 (2019)
[M+H]+123.67066
predicted
DeepCCS 1.0 (2019)
[M+Na]+132.2559
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 16:51