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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
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 217.0542
Monoisotopic: 216.972014544
Chemical FormulaC6H8AsNO3
InChI KeyXKNKHVGWJDPIRJ-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as substituted anilines. These are organic compound containing an aniline group substituted at one or more positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilines
Direct ParentSubstituted anilines
Alternative Parents
Substituents
  • Substituted aniline
  • Primary aromatic amine
  • Pentavalent organic arsenic compound
  • Hydrocarbon derivative
  • Organic metalloid salt
  • Primary amine
  • Organonitrogen compound
  • Organoarsenic compound
  • Organic metalloid moeity
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6659
Blood Brain Barrier+0.8643
Caco-2 permeable-0.5292
P-glycoprotein substrateNon-substrate0.8603
P-glycoprotein inhibitor INon-inhibitor0.9804
P-glycoprotein inhibitor IINon-inhibitor0.9897
Renal organic cation transporterNon-inhibitor0.929
CYP450 2C9 substrateNon-substrate0.824
CYP450 2D6 substrateNon-substrate0.8209
CYP450 3A4 substrateNon-substrate0.7607
CYP450 1A2 substrateNon-inhibitor0.7044
CYP450 2C9 substrateNon-inhibitor0.946
CYP450 2D6 substrateNon-inhibitor0.9492
CYP450 2C19 substrateNon-inhibitor0.9278
CYP450 3A4 substrateNon-inhibitor0.9412
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9499
Ames testNon AMES toxic0.759
CarcinogenicityNon-carcinogens0.5105
BiodegradationNot ready biodegradable0.9666
Rat acute toxicity1.9021 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9293
hERG inhibition (predictor II)Non-inhibitor0.9399
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility11.0 mg/mLALOGPS
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 Area83.55 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.75 m3·mol-1ChemAxon
Polarizability16.29 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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

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