Welcome to DrugBank 4.0! If you prefer, you can still go back to version 3.0.
Identification
NamePara-Mercury-Benzenesulfonic Acid
Accession NumberDB02983  (EXPT02614)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 357.76
Monoisotopic: 358.96656532
Chemical FormulaC6H5HgO3S
InChI KeyInChIKey=KQAOIKIZSJJTII-UHFFFAOYSA-N
InChI
InChI=1S/C6H5O3S.Hg/c7-10(8,9)6-4-2-1-3-5-6;/h2-5H,(H,7,8,9);
IUPAC Name
(4-sulfophenyl)mercury
SMILES
OS(=O)(=O)C1=CC=C([Hg])C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassNot Available
Direct parentBenzene and Substituted Derivatives
Alternative parentsSulfonyls; Sulfonic Acids; Organic Sulfites; Polyamines; Organomercurial Compounds
Substituentssulfonyl; sulfonic acid derivative; sulfonic acid; organic sulfite; polyamine; organomercurial-compound; organic transition metal moeity; organometallic compound
Classification descriptionThis compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one 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 + 0.9034
Blood Brain Barrier + 0.9601
Caco-2 permeable - 0.58
P-glycoprotein substrate Non-substrate 0.9027
P-glycoprotein inhibitor I Non-inhibitor 0.9152
P-glycoprotein inhibitor II Non-inhibitor 0.9823
Renal organic cation transporter Non-inhibitor 0.9068
CYP450 2C9 substrate Non-substrate 0.7729
CYP450 2D6 substrate Non-substrate 0.7898
CYP450 3A4 substrate Non-substrate 0.7368
CYP450 1A2 substrate Non-inhibitor 0.8585
CYP450 2C9 substrate Non-inhibitor 0.792
CYP450 2D6 substrate Non-inhibitor 0.9184
CYP450 2C19 substrate Non-inhibitor 0.7342
CYP450 3A4 substrate Non-inhibitor 0.985
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9346
Ames test Non AMES toxic 0.8909
Carcinogenicity Carcinogens 0.8587
Biodegradation Not ready biodegradable 0.5171
Rat acute toxicity 2.1434 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8793
hERG inhibition (predictor II) Non-inhibitor 0.9324
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility9.70e+00 g/lALOGPS
logP-1.1ALOGPS
logP-0.3ChemAxon
logS-1.6ALOGPS
pKa (strongest acidic)-2.5ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count1ChemAxon
polar surface area54.37ChemAxon
rotatable bond count1ChemAxon
refractivity36.1ChemAxon
polarizability16.18ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound65258
PubChem Substance46507852
ChEBI49823
ChEMBL
HETPMB
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Galectin-10

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Galectin-10 Q05315 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

2. Estrogen receptor beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Estrogen receptor beta Q92731 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
  3. 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 June 13, 2005 07:24 / Updated on September 16, 2013 17:19