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Identification
Namebis(4-nitrophenyl) hydrogen phosphate
Accession NumberDB07418
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 340.1822
Monoisotopic: 340.009651786
Chemical FormulaC12H9N2O8P
InChI KeyMHSVUSZEHNVFKW-UHFFFAOYSA-N
InChI
InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
IUPAC Name
bis(4-nitrophenoxy)phosphinic acid
SMILES
OP(=O)(OC1=CC=C(C=C1)[N+]([O-])=O)OC1=CC=C(C=C1)[N+]([O-])=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenols and Derivatives
Direct parentNitrophenols and Derivatives
Alternative parentsNitrobenzenes; Organophosphate Esters; Organic Phosphoric Acids; Nitro Compounds; Nitronic Acids; Organic Oxoazanium Compounds; Polyamines
Substituentsphosphoric acid ester; organic phosphate; nitronic acid; nitro compound; polyamine; organic oxoazanium; organonitrogen compound; amine
Classification descriptionThis compound belongs to the nitrophenols and derivatives. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both an hydroxyl group and a nitro group on two different ring carbon atoms.
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 - 0.5689
Blood Brain Barrier + 0.8613
Caco-2 permeable - 0.5325
P-glycoprotein substrate Non-substrate 0.8112
P-glycoprotein inhibitor I Non-inhibitor 0.5249
P-glycoprotein inhibitor II Non-inhibitor 0.8758
Renal organic cation transporter Non-inhibitor 0.8859
CYP450 2C9 substrate Non-substrate 0.7456
CYP450 2D6 substrate Non-substrate 0.7797
CYP450 3A4 substrate Substrate 0.5371
CYP450 1A2 substrate Non-inhibitor 0.6645
CYP450 2C9 substrate Non-inhibitor 0.772
CYP450 2D6 substrate Non-inhibitor 0.9258
CYP450 2C19 substrate Non-inhibitor 0.7858
CYP450 3A4 substrate Non-inhibitor 0.6684
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5738
Ames test AMES toxic 0.926
Carcinogenicity Carcinogens 0.5555
Biodegradation Not ready biodegradable 0.9659
Rat acute toxicity 3.1728 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.5798
hERG inhibition (predictor II) Non-inhibitor 0.7721
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0116ALOGPS
logP2.08ALOGPS
logP2.93ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)0.85ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area147.4 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity77.82 m3·mol-1ChemAxon
Polarizability27.79 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound255
PubChem Substance99443889
ChemSpider250
HETB4N
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Uncharacterized protein PA1000

Kind: protein

Organism: Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)

Pharmacological action: unknown

Components

Name UniProt ID Details
Uncharacterized protein PA1000 P20581 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 September 15, 2010 15:21 / Updated on September 16, 2013 18:06