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Identification
Name6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE
Accession NumberDB08765
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 230.264
Monoisotopic: 229.981983448
Chemical FormulaC7H6N2O3S2
InChI KeyNOOBQTYVTDBXTL-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O3S2/c8-14(11,12)7-9-5-2-1-4(10)3-6(5)13-7/h1-3,10H,(H2,8,11,12)
IUPAC Name
6-hydroxy-1,3-benzothiazole-2-sulfonamide
SMILES
NS(=O)(=O)C1=NC2=C(S1)C=C(O)C=C2
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassBenzothiazoles
SubclassNot Available
Direct parentBenzothiazoles
Alternative parentsPhenols and Derivatives; Sulfonyls; Thiazoles; Sulfonamides; Polyamines; Enols
Substituentsphenol derivative; benzene; thiazole; azole; sulfonyl; sulfonic acid derivative; sulfonamide; enol; polyamine; organonitrogen compound
Classification descriptionThis compound belongs to the benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-member ring with four carbon atoms, one nitrogen atom and one sulfur atom).
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 + 0.9946
Blood Brain Barrier + 0.7345
Caco-2 permeable - 0.6225
P-glycoprotein substrate Non-substrate 0.7449
P-glycoprotein inhibitor I Non-inhibitor 0.9635
P-glycoprotein inhibitor II Non-inhibitor 0.9824
Renal organic cation transporter Non-inhibitor 0.9075
CYP450 2C9 substrate Non-substrate 0.8416
CYP450 2D6 substrate Non-substrate 0.8158
CYP450 3A4 substrate Non-substrate 0.6906
CYP450 1A2 substrate Inhibitor 0.5685
CYP450 2C9 substrate Non-inhibitor 0.6811
CYP450 2D6 substrate Non-inhibitor 0.9279
CYP450 2C19 substrate Non-inhibitor 0.6802
CYP450 3A4 substrate Non-inhibitor 0.8998
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8863
Ames test Non AMES toxic 0.6517
Carcinogenicity Non-carcinogens 0.704
Biodegradation Not ready biodegradable 0.9888
Rat acute toxicity 2.4185 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9671
hERG inhibition (predictor II) Non-inhibitor 0.8679
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.18e+00 g/lALOGPS
logP0.91ALOGPS
logP1.1ChemAxon
logS-2.3ALOGPS
pKa (strongest acidic)7.5ChemAxon
pKa (strongest basic)-1.9ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count2ChemAxon
polar surface area93.28ChemAxon
rotatable bond count1ChemAxon
refractivity50.74ChemAxon
polarizability20.91ChemAxon
number of rings2ChemAxon
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
ChemSpider5254586
HETZEC
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Carbonic anhydrase 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Carbonic anhydrase 2 P00918 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

2. Macrophage migration inhibitory factor

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Macrophage migration inhibitory factor P14174 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 September 15, 2010 15:34 / Updated on September 16, 2013 18:11