3-(Prop-2-Ene-1-Sulfinyl)-Propene-1-Thiol
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Identification
- Generic Name
- 3-(Prop-2-Ene-1-Sulfinyl)-Propene-1-Thiol
- DrugBank Accession Number
- DB02895
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 162.273
Monoisotopic: 162.017306322 - Chemical Formula
- C6H10OS2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlutathione reductase, mitochondrial Not Available Humans - 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.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 sulfoxides. These are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
- Kingdom
- Organic compounds
- Super Class
- Organosulfur compounds
- Class
- Sulfoxides
- Sub Class
- Not Available
- Direct Parent
- Sulfoxides
- Alternative Parents
- Allyl sulfur compounds / Thioenols / Sulfinyl compounds / Alkylthiols / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Alkylthiol / Allyl sulfur compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Sulfinyl compound / Sulfoxide / Thioenol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HSVQDVSVQIMRSS-CDAZIORVSA-N
- InChI
- InChI=1S/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2/b4-3+/t9-/m1/s1
- IUPAC Name
- (1E)-3-[(R)-prop-2-ene-1-sulfinyl]prop-1-ene-1-thiol
- SMILES
- S\C=C\C[S@](=O)CC=C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9543424
- PubChem Substance
- 46505601
- ChemSpider
- 7822391
- ZINC
- ZINC000107542914
- PDBe Ligand
- AJ3
- PDB Entries
- 1bwc
Clinical Trials
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 5.26 mg/mL ALOGPS logP 2.02 ALOGPS logP 0.21 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 8.36 Chemaxon pKa (Strongest Basic) -8.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 17.07 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 47.19 m3·mol-1 Chemaxon Polarizability 17.72 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9951 Blood Brain Barrier + 0.975 Caco-2 permeable + 0.5164 P-glycoprotein substrate Non-substrate 0.8414 P-glycoprotein inhibitor I Non-inhibitor 0.8217 P-glycoprotein inhibitor II Non-inhibitor 0.997 Renal organic cation transporter Non-inhibitor 0.8453 CYP450 2C9 substrate Non-substrate 0.876 CYP450 2D6 substrate Non-substrate 0.8632 CYP450 3A4 substrate Non-substrate 0.7194 CYP450 1A2 substrate Non-inhibitor 0.7267 CYP450 2C9 inhibitor Non-inhibitor 0.7759 CYP450 2D6 inhibitor Non-inhibitor 0.882 CYP450 2C19 inhibitor Non-inhibitor 0.6888 CYP450 3A4 inhibitor Non-inhibitor 0.9137 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8016 Ames test Non AMES toxic 0.6037 Carcinogenicity Carcinogens 0.6688 Biodegradation Not ready biodegradable 0.9407 Rat acute toxicity 2.2381 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6391 hERG inhibition (predictor II) Non-inhibitor 0.9525
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsGlutathione reductase, mitochondrial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nadp binding
- Specific Function
- Maintains high levels of reduced glutathione in the cytosol.
- Gene Name
- GSR
- Uniprot ID
- P00390
- Uniprot Name
- Glutathione reductase, mitochondrial
- Molecular Weight
- 56256.565 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52