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Identification
NameN,4-Dihydroxy-N-Oxo-3-(Sulfooxy)Benzenaminium
Accession NumberDB01800  (EXPT01034)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenylsulfates
Direct parentPhenylsulfates
Alternative parentsNitrophenols and Derivatives; Nitrobenzenes; Aminophenols; Sulfuric Acid Monoesters; Nitronic Acids; Nitro Compounds; Polyamines; Enols; Organic Oxoazanium Compounds
Substituentsnitrobenzene; aminophenol; sulfuric acid monoester; phenol derivative; sulfate-ester; sulfuric acid derivative; nitronic acid; nitro compound; polyamine; enol; organic oxoazanium; organonitrogen compound; amine
Classification descriptionThis compound belongs to the phenylsulfates. These are compounds containing a Sulfuric acid group conjugated to a phenyl group.
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 + 0.7788
Blood Brain Barrier + 0.5926
Caco-2 permeable - 0.5844
P-glycoprotein substrate Non-substrate 0.8792
P-glycoprotein inhibitor I Inhibitor 0.5
P-glycoprotein inhibitor II Non-inhibitor 0.9366
Renal organic cation transporter Non-inhibitor 0.9269
CYP450 2C9 substrate Non-substrate 0.8299
CYP450 2D6 substrate Non-substrate 0.7961
CYP450 3A4 substrate Non-substrate 0.5254
CYP450 1A2 substrate Inhibitor 0.5242
CYP450 2C9 substrate Inhibitor 0.5164
CYP450 2D6 substrate Non-inhibitor 0.7791
CYP450 2C19 substrate Non-inhibitor 0.6474
CYP450 3A4 substrate Non-inhibitor 0.9004
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7792
Ames test Non AMES toxic 0.5866
Carcinogenicity Carcinogens 0.7453
Biodegradation Not ready biodegradable 0.7833
Rat acute toxicity 2.3871 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.5816
hERG inhibition (predictor II) Non-inhibitor 0.6518
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.14e+00 g/lALOGPS
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 area129.65ChemAxon
rotatable bond count3ChemAxon
refractivity47.34ChemAxon
polarizability18.16ChemAxon
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 Compound165879
PubChem Substance46505967
ChemSpider145373
HETCSN
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Tyrosine-protein phosphatase YopH

Kind: protein

Organism: Yersinia enterocolitica

Pharmacological action: unknown

Components

Name UniProt ID Details
Tyrosine-protein phosphatase YopH P15273 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

2. Arylsulfatase A

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Arylsulfatase A P15289 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:16