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Identification
NameBenzenesulfonyl
Accession NumberDB03848  (EXPT00732)
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: 142.176
Monoisotopic: 142.008850126
Chemical FormulaC6H6O2S
InChI KeyJEHKKBHWRAXMCH-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
IUPAC Name
(R)-benzenesulfinic acid
SMILES
O[S@@](=O)C1=CC=CC=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Sulfinic acid
  • Sulfinic acid derivative
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
PropertyValueProbability
Human Intestinal Absorption+0.9447
Blood Brain Barrier+0.9634
Caco-2 permeable+0.5084
P-glycoprotein substrateNon-substrate0.9153
P-glycoprotein inhibitor INon-inhibitor0.95
P-glycoprotein inhibitor IINon-inhibitor0.9947
Renal organic cation transporterNon-inhibitor0.8866
CYP450 2C9 substrateNon-substrate0.7043
CYP450 2D6 substrateNon-substrate0.7845
CYP450 3A4 substrateNon-substrate0.7577
CYP450 1A2 substrateNon-inhibitor0.7176
CYP450 2C9 substrateNon-inhibitor0.6794
CYP450 2D6 substrateNon-inhibitor0.8876
CYP450 2C19 substrateNon-inhibitor0.5932
CYP450 3A4 substrateNon-inhibitor0.9588
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8174
Ames testNon AMES toxic0.9066
CarcinogenicityCarcinogens 0.7015
BiodegradationReady biodegradable0.5427
Rat acute toxicity2.2027 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.907
hERG inhibition (predictor II)Non-inhibitor0.9391
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility9.55 mg/mLALOGPS
logP0.52ALOGPS
logP0.94ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.36ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.2 m3·mol-1ChemAxon
Polarizability13.46 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis Reference

Helmut Weber, Walter Aumuller, Karl Muth, Rudi Weyer, Felix Helmut Schmidt, “Benzenesulfonyl-ureas and process for preparing them.” U.S. Patent US4029666, issued February, 1969.

US4029666
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. Oxysterols receptor LXR-beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Oxysterols receptor LXR-beta P55055 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 17:22