3-(Prop-2-Ene-1-Sulfinyl)-Propene-1-Thiol

Identification

Name
3-(Prop-2-Ene-1-Sulfinyl)-Propene-1-Thiol
Accession Number
DB02895  (EXPT00480)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 162.273
Monoisotopic: 162.017306322
Chemical Formula
C6H10OS2
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[[email protected]](=O)CC=C

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlutathione reductase, mitochondrialNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9543424
PubChem Substance
46505601
ChemSpider
7822391
HET
AJ3
PDB Entries
1bwc

Clinical Trials

Clinical Trials
Not Available

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 Solubility5.26 mg/mLALOGPS
logP2.02ALOGPS
logP0.21ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)8.36ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.19 m3·mol-1ChemAxon
Polarizability17.72 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9951
Blood Brain Barrier+0.975
Caco-2 permeable+0.5164
P-glycoprotein substrateNon-substrate0.8414
P-glycoprotein inhibitor INon-inhibitor0.8217
P-glycoprotein inhibitor IINon-inhibitor0.997
Renal organic cation transporterNon-inhibitor0.8453
CYP450 2C9 substrateNon-substrate0.876
CYP450 2D6 substrateNon-substrate0.8632
CYP450 3A4 substrateNon-substrate0.7194
CYP450 1A2 substrateNon-inhibitor0.7267
CYP450 2C9 inhibitorNon-inhibitor0.7759
CYP450 2D6 inhibitorNon-inhibitor0.882
CYP450 2C19 inhibitorNon-inhibitor0.6888
CYP450 3A4 inhibitorNon-inhibitor0.9137
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8016
Ames testNon AMES toxic0.6037
CarcinogenicityCarcinogens 0.6688
BiodegradationNot ready biodegradable0.9407
Rat acute toxicity2.2381 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6391
hERG inhibition (predictor II)Non-inhibitor0.9525
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Allyl sulfur compound / Sulfoxide / Sulfinyl compound / Thioenol / Alkylthiol / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:04