(4S,5S)-1,2-dithiane-4,5-diol
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Identification
- Generic Name
- (4S,5S)-1,2-dithiane-4,5-diol
- DrugBank Accession Number
- DB02693
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 152.235
Monoisotopic: 151.99657088 - Chemical Formula
- C4H8O2S2
- Synonyms
- oxidized dithiothreitol
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U6,7-dimethyl-8-ribityllumazine synthase Not Available Mycobacterium tuberculosis - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 dithianes. These are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Dithianes
- Sub Class
- Not Available
- Direct Parent
- Dithianes
- Alternative Parents
- Secondary alcohols / Organic disulfides / 1,2-diols / Hydrocarbon derivatives
- Substituents
- 1,2-diol / 1,2-dithiane / Alcohol / Aliphatic heteromonocyclic compound / Hydrocarbon derivative / Organic disulfide / Organic oxygen compound / Organooxygen compound / Secondary alcohol
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- trans-1,2-dithiane-4,5-diol (CHEBI:41837)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8T052MD8AP
- CAS number
- Not Available
- InChI Key
- YPGMOWHXEQDBBV-QWWZWVQMSA-N
- InChI
- InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1
- IUPAC Name
- (4S,5S)-1,2-dithiane-4,5-diol
- SMILES
- [H][C@@]1(O)CSSC[C@@]1([H])O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1w19 / 1w29 / 2hei / 2x1d / 2x9n / 2ya9 / 3bmo / 3hvi / 3jqf / 3m9k … show 45 more
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
Property Value Source Water Solubility 70.5 mg/mL ALOGPS logP -0.44 ALOGPS logP -0.59 Chemaxon logS -0.33 ALOGPS pKa (Strongest Acidic) 13.48 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 37.27 m3·mol-1 Chemaxon Polarizability 14.13 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9488 Blood Brain Barrier + 0.7393 Caco-2 permeable - 0.5627 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.8509 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.896 CYP450 2C9 substrate Non-substrate 0.9008 CYP450 2D6 substrate Non-substrate 0.8312 CYP450 3A4 substrate Non-substrate 0.7045 CYP450 1A2 substrate Non-inhibitor 0.8368 CYP450 2C9 inhibitor Non-inhibitor 0.8865 CYP450 2D6 inhibitor Non-inhibitor 0.898 CYP450 2C19 inhibitor Non-inhibitor 0.8287 CYP450 3A4 inhibitor Non-inhibitor 0.9666 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9621 Ames test Non AMES toxic 0.6625 Carcinogenicity Non-carcinogens 0.8971 Biodegradation Not ready biodegradable 0.8996 Rat acute toxicity 2.3182 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9349 hERG inhibition (predictor II) Non-inhibitor 0.8637
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9200000000-54e6035f9875a201a7d1 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-1900000000-8f4d5afc7051fbbe2c65 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-054k-9300000000-0804c4b507d40f37b1d2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udl-5900000000-91038c9d6b15f5ed14be Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052b-9000000000-43873f2c330d4bb80f06 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-022c-9000000000-dff9f214644d7e8f350b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-364a24a079a5e91879ee Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 121.5049743 predictedDarkChem Lite v0.1.0 [M-H]- 125.74553 predictedDeepCCS 1.0 (2019) [M+H]+ 123.3414743 predictedDarkChem Lite v0.1.0 [M+H]+ 127.8427 predictedDeepCCS 1.0 (2019) [M+Na]+ 120.6931743 predictedDarkChem Lite v0.1.0 [M+Na]+ 135.64813 predictedDeepCCS 1.0 (2019)
Targets
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1. Details6,7-dimethyl-8-ribityllumazine synthase
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Catalyzes the formation of 6,7-dimethyl-8-ribityllumazine by condensation of 5-amino-6-(D-ribitylamino)uracil with 3,4-dihydroxy-2-butanone 4-phosphate. This is the penultimate step in the biosynthesis of riboflavin.
- Specific Function
- 6,7-dimethyl-8-ribityllumazine synthase activity
- Gene Name
- ribH
- Uniprot ID
- P9WHE9
- Uniprot Name
- 6,7-dimethyl-8-ribityllumazine synthase
- Molecular Weight
- 16370.415 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45