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Identification
Name4-Nitrophenyl Phosphate
Accession NumberDB04214  (EXPT00223)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
Categories
CAS number330-13-2
WeightAverage: 219.0887
Monoisotopic: 218.993273441
Chemical FormulaC6H6NO6P
InChI KeyXZKIHKMTEMTJQX-UHFFFAOYSA-N
InChI
InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
IUPAC Name
(4-nitrophenoxy)phosphonic acid
SMILES
OP(O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • 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
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Organic zwitterion
  • 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-0.7127
Blood Brain Barrier+0.7809
Caco-2 permeable-0.5671
P-glycoprotein substrateNon-substrate0.811
P-glycoprotein inhibitor INon-inhibitor0.7239
P-glycoprotein inhibitor IINon-inhibitor0.9553
Renal organic cation transporterNon-inhibitor0.9131
CYP450 2C9 substrateNon-substrate0.7622
CYP450 2D6 substrateNon-substrate0.7707
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.8552
CYP450 2C9 substrateNon-inhibitor0.8834
CYP450 2D6 substrateNon-inhibitor0.9264
CYP450 2C19 substrateNon-inhibitor0.8654
CYP450 3A4 substrateNon-inhibitor0.8862
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8805
Ames testAMES toxic0.7396
CarcinogenicityNon-carcinogens0.5356
BiodegradationNot ready biodegradable0.8542
Rat acute toxicity3.2524 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6027
hERG inhibition (predictor II)Non-inhibitor0.8473
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.03 mg/mLALOGPS
logP0.5ALOGPS
logP0.96ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area112.58 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.24 m3·mol-1ChemAxon
Polarizability16.57 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. Low molecular weight phosphotyrosine protein phosphatase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Low molecular weight phosphotyrosine protein phosphatase P24666 Details

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

2. Dual specificity protein phosphatase 23

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Dual specificity protein phosphatase 23 Q9BVJ7 Details

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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23