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Identification
Name3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol
Accession NumberDB07079
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 284.394
Monoisotopic: 284.054085758
Chemical FormulaC13H16O3S2
InChI KeyInChIKey=CARKQNSZFCLNKM-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3
IUPAC Name
3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1-thiol
SMILES
CC#CCOC1=CC=C(C=C1)S(=O)(=O)CCCS
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenol Ethers
Direct parentPhenol Ethers
Alternative parentsAlkyl Aryl Ethers; Sulfones; Sulfoxides; Alkylthiols; Polyamines
Substituentsalkyl aryl ether; sulfonyl; sulfone; sulfoxide; ether; alkylthiol; polyamine
Classification descriptionThis compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
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 + 0.9846
Blood Brain Barrier + 0.9271
Caco-2 permeable - 0.5626
P-glycoprotein substrate Non-substrate 0.6749
P-glycoprotein inhibitor I Non-inhibitor 0.6141
P-glycoprotein inhibitor II Non-inhibitor 0.9514
Renal organic cation transporter Non-inhibitor 0.8004
CYP450 2C9 substrate Non-substrate 0.6428
CYP450 2D6 substrate Non-substrate 0.7928
CYP450 3A4 substrate Non-substrate 0.5479
CYP450 1A2 substrate Non-inhibitor 0.6201
CYP450 2C9 substrate Non-inhibitor 0.568
CYP450 2D6 substrate Non-inhibitor 0.8797
CYP450 2C19 substrate Inhibitor 0.5516
CYP450 3A4 substrate Non-inhibitor 0.7475
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6132
Ames test Non AMES toxic 0.5197
Carcinogenicity Non-carcinogens 0.5701
Biodegradation Not ready biodegradable 0.5903
Rat acute toxicity 2.5480 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.878
hERG inhibition (predictor II) Non-inhibitor 0.8154
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.97e-03 g/lALOGPS
logP3.21ALOGPS
logP2.49ChemAxon
logS-4.5ALOGPS
pKa (strongest acidic)10.19ChemAxon
pKa (strongest basic)-4.9ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count1ChemAxon
polar surface area43.37ChemAxon
rotatable bond count7ChemAxon
refractivity76.71ChemAxon
polarizability30.44ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound23627203
PubChem Substance99443550
ChemSpider22376277
HET440
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Disintegrin and metalloproteinase domain-containing protein 17

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Disintegrin and metalloproteinase domain-containing protein 17 P78536 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Comments
Drug created on September 15, 2010 15:18 / Updated on September 16, 2013 18:05