Identification
NameN,4-Dihydroxy-N-Oxo-3-(Sulfooxy)Benzenaminium
Accession NumberDB01800  (EXPT01034)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIIHD9MHQ536A
CAS numberNot Available
WeightAverage: 235.171
Monoisotopic: 234.978672209
Chemical FormulaC6H5NO7S
InChI KeyXMCCOOONGGUOLA-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)
IUPAC Name
(2-hydroxy-5-nitrophenyl)oxidanesulfonic acid
SMILES
OC1=CC=C(C=C1OS(O)(=O)=O)[N+]([O-])=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Tyrosine-protein phosphatase YopHProteinunknownNot AvailableYersinia enterocoliticaP15273 details
Arylsulfatase AProteinunknownNot AvailableHumanP15289 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.14 mg/mLALOGPS
logP-0.63ALOGPS
logP1.48ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)-3ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area129.65 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.34 m3·mol-1ChemAxon
Polarizability18.16 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7788
Blood Brain Barrier+0.5926
Caco-2 permeable-0.5844
P-glycoprotein substrateNon-substrate0.8792
P-glycoprotein inhibitor IInhibitor0.5
P-glycoprotein inhibitor IINon-inhibitor0.9366
Renal organic cation transporterNon-inhibitor0.9269
CYP450 2C9 substrateNon-substrate0.8299
CYP450 2D6 substrateNon-substrate0.7961
CYP450 3A4 substrateNon-substrate0.5254
CYP450 1A2 substrateInhibitor0.5242
CYP450 2C9 inhibitorInhibitor0.5164
CYP450 2D6 inhibitorNon-inhibitor0.7791
CYP450 2C19 inhibitorNon-inhibitor0.6474
CYP450 3A4 inhibitorNon-inhibitor0.9004
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7792
Ames testNon AMES toxic0.5866
CarcinogenicityCarcinogens 0.7453
BiodegradationNot ready biodegradable0.7833
Rat acute toxicity2.3871 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5816
hERG inhibition (predictor II)Non-inhibitor0.6518
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as phenylsulfates. These are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassOrganic sulfuric acids and derivatives
Direct ParentPhenylsulfates
Alternative ParentsNitrophenols / Nitrobenzenes / Phenoxy compounds / Nitroaromatic compounds / 1-hydroxy-2-unsubstituted benzenoids / Sulfuric acid monoesters / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organooxygen compounds
SubstituentsPhenylsulfate / Nitrophenol / Nitrobenzene / Phenoxy compound / Nitroaromatic compound / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Monocyclic benzene moiety / Sulfuric acid monoester / Sulfate-ester
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Yersinia enterocolitica
Pharmacological action
unknown
General Function:
Protein tyrosine phosphatase activity
Specific Function:
Essential virulence determinant. This protein is a protein tyrosine phosphatase. The essential function of YopH in Yersinia pathogenesis is host-protein dephosphorylation. It contributes to the ability of the bacteria to resist phagocytosis by peritoneal macrophages.
Gene Name:
yopH
Uniprot ID:
P15273
Molecular Weight:
50939.075 Da
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:17139284 ]
  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:17016423 ]
  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:10592235 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Sulfuric ester hydrolase activity
Specific Function:
Hydrolyzes cerebroside sulfate.
Gene Name:
ARSA
Uniprot ID:
P15289
Molecular Weight:
53587.6 Da
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:10592235 ]
Drug created on June 13, 2005 07:24 / Updated on July 18, 2017 17:02