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Identification
NameTrihydroxyarsenite(Iii)
Accession NumberDB04456  (EXPT03008)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 125.9436
Monoisotopic: 125.929815379
Chemical FormulaAsH3O3
InChI KeyGCPXMJHSNVMWNM-UHFFFAOYSA-N
InChI
InChI=1S/AsH3O3/c2-1(3)4/h2-4H
IUPAC Name
arsorous acid
SMILES
O[As](O)O
Mass SpecNot Available
Taxonomy
KingdomInorganic Compounds
SuperclassMixed Metal/Non-metal Compounds
ClassMetalloid Organides
SubclassMetalloid Oxides
Direct parentMetalloid Oxides
Alternative parentsNot Available
SubstituentsNot Available
Classification descriptionThis compound belongs to the metalloid oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a metalloid.
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 + 0.7927
Blood Brain Barrier + 0.9045
Caco-2 permeable - 0.7089
P-glycoprotein substrate Non-substrate 0.8617
P-glycoprotein inhibitor I Non-inhibitor 0.9733
P-glycoprotein inhibitor II Non-inhibitor 0.9936
Renal organic cation transporter Non-inhibitor 0.9439
CYP450 2C9 substrate Non-substrate 0.8115
CYP450 2D6 substrate Non-substrate 0.8472
CYP450 3A4 substrate Non-substrate 0.7773
CYP450 1A2 substrate Non-inhibitor 0.9211
CYP450 2C9 substrate Non-inhibitor 0.9029
CYP450 2D6 substrate Non-inhibitor 0.9373
CYP450 2C19 substrate Non-inhibitor 0.9281
CYP450 3A4 substrate Non-inhibitor 0.9746
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9663
Ames test Non AMES toxic 0.8348
Carcinogenicity Carcinogens 0.6573
Biodegradation Not ready biodegradable 0.7344
Rat acute toxicity 1.7564 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8358
hERG inhibition (predictor II) Non-inhibitor 0.9621
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
logP-0.86ChemAxon
pKa (strongest acidic)6.84ChemAxon
pKa (strongest basic)-6.2ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count3ChemAxon
polar surface area60.69ChemAxon
rotatable bond count0ChemAxon
refractivity7.69ChemAxon
polarizability6.27ChemAxon
number of rings0ChemAxon
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 Compound545
PubChem Substance46508436
ChemSpider530
ChEBI49900
ChEMBL
HETTAS
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Arsenical pump-driving ATPase

Kind: protein

Organism: Escherichia coli

Pharmacological action: unknown

Components

Name UniProt ID Details
Arsenical pump-driving ATPase P08690 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. Arsenate reductase

Kind: protein

Organism: Escherichia coli

Pharmacological action: unknown

Components

Name UniProt ID Details
Arsenate reductase P08692 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

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