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Identification
Name2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID
Accession NumberDB08294
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 197.1449
Monoisotopic: 197.032422339
Chemical FormulaC8H7NO5
InChI KeyInChIKey=QBHBHOSRLDPIHG-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)
IUPAC Name
2-(4-hydroxy-3-nitrophenyl)acetic acid
SMILES
OC(=O)CC1=CC(=C(O)C=C1)[N+]([O-])=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as nitrophenols and derivatives. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenols and derivatives
Direct ParentNitrophenols and derivatives
Alternative Parents
Substituents
  • Phenylacetate
  • Nitrophenol derivative
  • Nitrobenzene
  • Organic nitro compound
  • Organic nitrite
  • C-nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic zwitterion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7426
Blood Brain Barrier-0.6551
Caco-2 permeable-0.5725
P-glycoprotein substrateNon-substrate0.7779
P-glycoprotein inhibitor INon-inhibitor0.8279
P-glycoprotein inhibitor IINon-inhibitor0.9469
Renal organic cation transporterNon-inhibitor0.9463
CYP450 2C9 substrateNon-substrate0.7677
CYP450 2D6 substrateNon-substrate0.8703
CYP450 3A4 substrateNon-substrate0.5599
CYP450 1A2 substrateNon-inhibitor0.6861
CYP450 2C9 inhibitorNon-inhibitor0.7994
CYP450 2D6 inhibitorNon-inhibitor0.9315
CYP450 2C19 inhibitorNon-inhibitor0.8871
CYP450 3A4 inhibitorNon-inhibitor0.9399
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9171
Ames testNon AMES toxic0.7392
CarcinogenicityNon-carcinogens0.6622
BiodegradationNot ready biodegradable0.6847
Rat acute toxicity2.4344 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7569
hERG inhibition (predictor II)Non-inhibitor0.9498
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.86 mg/mLALOGPS
logP2.01ALOGPS
logP1.25ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)2.86ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area103.35 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.67 m3·mol-1ChemAxon
Polarizability17.11 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 ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Involved in antigen binding
Specific Function:
Not Available
Gene Name:
Not Available
Uniprot ID:
P01744
Molecular Weight:
16278.9 Da
References
  1. 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Immunoglobulin receptor binding
Specific Function:
Not Available
Gene Name:
IGHG1
Uniprot ID:
P01857
Molecular Weight:
36105.695 Da
References
  1. 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 ]
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Drug created on September 15, 2010 15:30 / Updated on September 16, 2013 18:09