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Identification
Name3-(Prop-2-Ene-1-Sulfinyl)-Propene-1-Thiol
Accession NumberDB02895  (EXPT00480)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 162.273
Monoisotopic: 162.017306322
Chemical FormulaC6H10OS2
InChI KeyHSVQDVSVQIMRSS-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
Taxonomy
DescriptionThis 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).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfoxides
Sub ClassNot Available
Direct ParentSulfoxides
Alternative Parents
Substituents
  • Sulfoxide
  • Sulfinyl compound
  • Thioenol
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrateNon-inhibitor0.7759
CYP450 2D6 substrateNon-inhibitor0.882
CYP450 2C19 substrateNon-inhibitor0.6888
CYP450 3A4 substrateNon-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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Glutathione reductase, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glutathione reductase, mitochondrial P00390 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19