IDPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy
Targets (2)
Targets (2)
Identification
NameArsenous acid
Accession NumberDB04456  (EXPT03008)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
arsenic trihydroxide
arsenous acid
arsorous acid
trihydroxyarsenite(III)
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
UNII935XD1L5K2
CAS number13464-58-9
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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Arsenate reductaseProteinunknownNot AvailableEscherichia coliP08692 details
Arsenical pump-driving ATPaseProteinunknownNot AvailableEscherichia coliP08690 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
logP-0.86ChemAxon
pKa (Strongest Acidic)6.84ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity7.69 m3·mol-1ChemAxon
Polarizability6.27 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7927
Blood Brain Barrier+0.9045
Caco-2 permeable-0.7089
P-glycoprotein substrateNon-substrate0.8617
P-glycoprotein inhibitor INon-inhibitor0.9733
P-glycoprotein inhibitor IINon-inhibitor0.9936
Renal organic cation transporterNon-inhibitor0.9439
CYP450 2C9 substrateNon-substrate0.8115
CYP450 2D6 substrateNon-substrate0.8472
CYP450 3A4 substrateNon-substrate0.7773
CYP450 1A2 substrateNon-inhibitor0.9211
CYP450 2C9 inhibitorNon-inhibitor0.9029
CYP450 2D6 inhibitorNon-inhibitor0.9373
CYP450 2C19 inhibitorNon-inhibitor0.9281
CYP450 3A4 inhibitorNon-inhibitor0.9746
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9663
Ames testNon AMES toxic0.8348
CarcinogenicityCarcinogens 0.6573
BiodegradationNot ready biodegradable0.7344
Rat acute toxicity1.7564 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8358
hERG inhibition (predictor II)Non-inhibitor0.9621
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-26c04713335c396980e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-982efae6163f8706efe3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1900000000-1ccde29b5404c5ce889bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-362cd1f7701cf877d421View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-2bdaffd6d6a5f68f6df3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-734f18bf77d9e82629a2View in MoNA
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as miscellaneous arsenites. These are inorganic compounds in which the largest metallic oxoanion is arsenite, to which either no atom or a non metal atom is bonded.
KingdomChemical entities
Super ClassInorganic compounds
ClassMixed metal/non-metal compounds
Sub ClassMiscellaneous mixed metal/non-metals
Direct ParentMiscellaneous arsenites
Alternative ParentsTrivalent inorganic arsenic compounds / Metalloid salts / Inorganic salts
SubstituentsArsenite / Trivalent inorganic arsenic compound / Inorganic salt / Inorganic metalloid salt / Inorganic arsenic compound
Molecular FrameworkNot Available
External Descriptorsarsenic oxoacid (CHEBI:49900 )

Targets

Details
1. Arsenate reductase
Kind
Protein
Organism
Escherichia coli
Pharmacological action
unknown
General Function:
Arsenate reductase (glutaredoxin) activity
Specific Function:
Reduction of arsenate [As(V)] to arsenite [As(III)]. This protein expands the substrate specificity of ArsAB pump which can extrude arsenite and antimonite to allow for arsenate pumping and resistance.
Gene Name:
arsC
Uniprot ID:
P08692
Uniprot Name:
Arsenate reductase
Molecular Weight:
15830.1 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 ]
Details
2. Arsenical pump-driving ATPase
Kind
Protein
Organism
Escherichia coli
Pharmacological action
unknown
General Function:
Atp binding
Specific Function:
Anion-transporting ATPase. Catalyzes the extrusion of the oxyanions arsenite, antimonite and arsenate. Maintenance of a low intracellular concentration of oxyanion produces resistance to the toxic agents.
Gene Name:
arsA
Uniprot ID:
P08690
Uniprot Name:
Arsenical pump-driving ATPase
Molecular Weight:
63187.75 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 ]
Drug created on June 13, 2005 07:24 / Updated on September 01, 2017 11:17