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Identification
NameHydroxydimethylarsine Oxide
Accession NumberDB02994  (EXPT00823)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 137.9974
Monoisotopic: 137.966200885
Chemical FormulaC2H7AsO2
InChI KeyOGGXGZAMXPVRFZ-UHFFFAOYSA-N
InChI
InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)
IUPAC Name
dimethylarsinic acid
SMILES
C[As](C)(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsOrganoarsenic Compounds
Substituentsorganoarsenic compound; organic metalloid moeity
Classification descriptionThis compound belongs to the polyamines. These are compounds containing more than one amine group.
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 + 0.8505
Blood Brain Barrier + 0.9664
Caco-2 permeable + 0.5129
P-glycoprotein substrate Non-substrate 0.8004
P-glycoprotein inhibitor I Non-inhibitor 0.9678
P-glycoprotein inhibitor II Non-inhibitor 0.9949
Renal organic cation transporter Non-inhibitor 0.9381
CYP450 2C9 substrate Non-substrate 0.7814
CYP450 2D6 substrate Non-substrate 0.8675
CYP450 3A4 substrate Non-substrate 0.6323
CYP450 1A2 substrate Non-inhibitor 0.8719
CYP450 2C9 substrate Non-inhibitor 0.8963
CYP450 2D6 substrate Non-inhibitor 0.9275
CYP450 2C19 substrate Non-inhibitor 0.8774
CYP450 3A4 substrate Non-inhibitor 0.9727
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9768
Ames test Non AMES toxic 0.7854
Carcinogenicity Carcinogens 0.7569
Biodegradation Not ready biodegradable 0.9034
Rat acute toxicity 1.5940 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9412
hERG inhibition (predictor II) Non-inhibitor 0.9385
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility255.0ALOGPS
logP-0.48ALOGPS
logP-0.33ChemAxon
logS0.27ALOGPS
pKa (Strongest Acidic)6.22ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.9 m3·mol-1ChemAxon
Polarizability9.18 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra1D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound2513
PubChem Substance46507712
HETCAD
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Gag-Pol polyprotein

Kind: protein

Organism: HIV-1

Pharmacological action: unknown

Components

Name UniProt ID Details
Gag-Pol polyprotein P12497 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. Nitric oxide synthase, endothelial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Nitric oxide synthase, endothelial P29474 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
  3. 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

3. Aldose reductase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Aldose reductase P15121 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

4. Guanine nucleotide-binding protein G(t) subunit alpha-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Guanine nucleotide-binding protein G(t) subunit alpha-1 P11488 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
  3. 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 June 13, 2005 07:24 / Updated on September 16, 2013 17:19