Para-Mercury-Benzenesulfonic Acid
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Identification
- Generic Name
- Para-Mercury-Benzenesulfonic Acid
- DrugBank Accession Number
- DB02983
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 357.76
Monoisotopic: 358.96656532 - Chemical Formula
- C6H5HgO3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGalectin-10 Not Available Humans UEstrogen receptor beta Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic sulfonic acids and derivatives
- Sub Class
- Organosulfonic acids and derivatives
- Direct Parent
- Organosulfonic acids
- Alternative Parents
- Sulfonyls / Organic transition metal salts / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic homomonocyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organic salt / Organic transition metal salt / Organosulfonic acid / Organosulfur compound / Sulfonyl
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- arylmercury compound, arenesulfonic acid (CHEBI:49823)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- 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
References
- General References
- Not Available
- External Links
- PDB Entries
- 1bh9 / 1hdk / 1hj1 / 1xzc / 1yp2 / 3oxh / 7v38 / 7v3b
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 9.7 mg/mL ALOGPS logP -1.1 ALOGPS logP -0.3 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) -2.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 36.1 m3·mol-1 Chemaxon Polarizability 16.18 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.792 CYP450 2D6 inhibitor Non-inhibitor 0.9184 CYP450 2C19 inhibitor Non-inhibitor 0.7342 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 129.4116556 predictedDarkChem Lite v0.1.0
Targets
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1. DetailsGalectin-10
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Cysteine-type endopeptidase activity involved in apoptotic process
- Specific Function
- Regulates immune responses through the recognition of cell-surface glycans. Essential for the anergy and suppressive function of CD25-positive regulatory T-cells (Treg).
- Gene Name
- CLC
- Uniprot ID
- Q05315
- Uniprot Name
- Galectin-10
- Molecular Weight
- 16452.785 Da
References
2. DetailsEstrogen receptor beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent m...
- Gene Name
- ESR2
- Uniprot ID
- Q92731
- Uniprot Name
- Estrogen receptor beta
- Molecular Weight
- 59215.765 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52