Arsenous acid

Identification

Name
Arsenous acid
Accession Number
DB04456  (EXPT03008)
Type
Small Molecule
Groups
Experimental, Investigational
Description
Not Available
Structure
Thumb
Synonyms
  • arsenic trihydroxide
  • arsenous acid
  • arsorous acid
  • trihydroxyarsenite(III)
Categories
UNII
935XD1L5K2
CAS number
13464-58-9
Weight
Average: 125.9436
Monoisotopic: 125.929815379
Chemical Formula
AsH3O3
InChI Key
GCPXMJHSNVMWNM-UHFFFAOYSA-N
InChI
InChI=1S/AsH3O3/c2-1(3)4/h2-4H
IUPAC Name
arsorous acid
SMILES
O[As](O)O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UArsenical pump-driving ATPaseNot AvailableEscherichia coli
UArsenate reductaseNot AvailableEscherichia coli
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0011620
KEGG Compound
C06697
PubChem Compound
545
PubChem Substance
46508436
ChemSpider
530
ChEBI
49900
ChEMBL
CHEMBL1236189
HET
TAS
Wikipedia
Arsenous_acid
PDB Entries
1ihu / 1ii0 / 1ii9 / 1j9b / 1sjz / 1sk0

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2RecruitingTreatmentAcute Promyelocytic Leukemia With PML-RARA / Leukemias1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-26c04713335c396980e7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-982efae6163f8706efe3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1900000000-1ccde29b5404c5ce889b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-362cd1f7701cf877d421
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1900000000-2bdaffd6d6a5f68f6df3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-734f18bf77d9e82629a2

Taxonomy

Description
This compound belongs to the class of inorganic compounds 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.
Kingdom
Inorganic compounds
Super Class
Mixed metal/non-metal compounds
Class
Miscellaneous mixed metal/non-metals
Sub Class
Miscellaneous metallic oxoanionic compounds
Direct Parent
Miscellaneous arsenites
Alternative Parents
Trivalent inorganic arsenic compounds / Metalloid salts / Inorganic salts
Substituents
Arsenite / Trivalent inorganic arsenic compound / Inorganic salt / Inorganic metalloid salt / Inorganic arsenic compound
Molecular Framework
Not Available
External Descriptors
arsenic oxoacid (CHEBI:49900)

Targets

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 ...
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]
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 resista...
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]

Drug created on June 13, 2005 07:24 / Updated on November 27, 2018 06:03