IDPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy
Targets (1)
Targets (1)

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Identification
NameArsanilic acid
Accession NumberDB03006  (EXPT00575)
TypeSmall Molecule
GroupsExperimental, Vet Approved
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
MOLSDFPDBSMILESInChI
Synonyms
(p-aminophenyl)arsonic acid
4-aminobenzenearsonic acid
4-Aminophenylarsonic acid
4-Aminophenylarsonsäure
4-arsanilic acid
Arsanilsäure
atoxylic acid
p-arsanilic acid
External IDs AS 101
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNIIUDX9AKS7GM
CAS number98-50-0
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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Lysozyme CProteinunknownNot AvailableHumanP61626 details
Related Articles
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 inhibitorNon-inhibitor0.946
CYP450 2D6 inhibitorNon-inhibitor0.9492
CYP450 2C19 inhibitorNon-inhibitor0.9278
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentAniline and substituted anilines
Alternative ParentsPrimary aromatic amines / Pentaorganoarsanes / Oxygen-containing organoarsenic compounds / Organic metalloid salts / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
SubstituentsAniline or substituted anilines / Primary aromatic amine / Pentaorganoarsane / Organic metalloid salt / Oxygen-containing organoarsenic compound / Amine / Organic oxide / Hydrocarbon derivative / Organopnictogen compound / Organic oxygen compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptorsorganoarsonic acid (CHEBI:49477 )

Targets

Details
1. Lysozyme C
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Lysozyme activity
Specific Function:
Lysozymes have primarily a bacteriolytic function; those in tissues and body fluids are associated with the monocyte-macrophage system and enhance the activity of immunoagents.
Gene Name:
LYZ
Uniprot ID:
P61626
Molecular Weight:
16536.885 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 ]
  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:10592235 ]
Drug created on June 13, 2005 07:24 / Updated on June 24, 2017 13:20