Jump to section
IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyArsenous acid
Identification
- Name
- Arsenous acid
- Accession Number
- DB04456 (EXPT03008)
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
Structure for Arsenous acid (DB04456)
- Synonyms
- arsenic trihydroxide
- arsenous acid
- arsorous acid
- trihydroxyarsenite(III)
- Categories
- Not Available
- 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
Target Actions Organism UArsenical pump-driving ATPase Not Available Escherichia coli UArsenate reductase Not Available Escherichia 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
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
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
Property Value Source logP -0.86 ChemAxon pKa (Strongest Acidic) 6.84 ChemAxon pKa (Strongest Basic) -6.2 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 60.69 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 7.69 m3·mol-1 ChemAxon Polarizability 6.27 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - 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 inhibitor Non-inhibitor 0.9029 CYP450 2D6 inhibitor Non-inhibitor 0.9373 CYP450 2C19 inhibitor Non-inhibitor 0.9281 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
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
- 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]
- 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
- 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]
- 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 October 01, 2018 13:50