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Identification
Name4-Aminophenylarsonic Acid
Accession NumberDB03006  (EXPT00575)
Typesmall molecule
Groupsexperimental
Description

An arsenical which has been used as a feed additive for enteric conditions in pigs and poultry. It causes blindness and is ototoxic and nephrotoxic in animals. [PubChem]

Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 217.0542
Monoisotopic: 216.972014544
Chemical FormulaC6H8AsNO3
InChI KeyInChIKey=XKNKHVGWJDPIRJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)
IUPAC Name
(4-aminophenyl)arsonic acid
SMILES
NC1=CC=C(C=C1)[As](O)(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassAnilines
Direct parentAnilines
Alternative parentsPrimary Aromatic Amines; Polyamines; Organoarsenic Compounds
Substituentsprimary aromatic amine; polyamine; amine; primary amine; organonitrogen compound; organoarsenic compound; organic metalloid moeity
Classification descriptionThis compound belongs to the anilines. These are organic compounds containing an aminobenzene moiety.
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 + 0.6659
Blood Brain Barrier + 0.8643
Caco-2 permeable - 0.5292
P-glycoprotein substrate Non-substrate 0.8603
P-glycoprotein inhibitor I Non-inhibitor 0.9804
P-glycoprotein inhibitor II Non-inhibitor 0.9897
Renal organic cation transporter Non-inhibitor 0.929
CYP450 2C9 substrate Non-substrate 0.824
CYP450 2D6 substrate Non-substrate 0.8209
CYP450 3A4 substrate Non-substrate 0.7607
CYP450 1A2 substrate Non-inhibitor 0.7044
CYP450 2C9 substrate Non-inhibitor 0.946
CYP450 2D6 substrate Non-inhibitor 0.9492
CYP450 2C19 substrate Non-inhibitor 0.9278
CYP450 3A4 substrate Non-inhibitor 0.9412
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9499
Ames test Non AMES toxic 0.759
Carcinogenicity Non-carcinogens 0.5105
Biodegradation Not ready biodegradable 0.9666
Rat acute toxicity 1.9021 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9293
hERG inhibition (predictor II) Non-inhibitor 0.9399
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.10e+01 g/lALOGPS
logP-0.42ALOGPS
logP-0.17ChemAxon
logS-1.3ALOGPS
pKa (strongest acidic)3.95ChemAxon
pKa (strongest basic)2.73ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count3ChemAxon
polar surface area83.55ChemAxon
rotatable bond count1ChemAxon
refractivity36.75ChemAxon
polarizability16.29ChemAxon
number of rings1ChemAxon
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 Compound7389
PubChem Substance46508500
ChEBI49477
ChEMBL
HETASR
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Lysozyme C

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Lysozyme C P61626 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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19