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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganosulfur Compounds
ClassSulfoxides
SubclassNot Available
Direct parentSulfoxides
Alternative parentsPolyamines; Enols; Alkylthiols
Substituentspolyamine; enol; alkylthiol
Classification descriptionThis compound belongs to the sulfoxides. These are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
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 substrate Non-inhibitor 0.7759
CYP450 2D6 substrate Non-inhibitor 0.882
CYP450 2C19 substrate Non-inhibitor 0.6888
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility5.26e+00 g/lALOGPS
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 area17.07ChemAxon
rotatable bond count4ChemAxon
refractivity47.19ChemAxon
polarizability17.72ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound9543424
PubChem Substance46505601
HETAJ3
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