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Identification
NameMETHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER
Accession NumberDB08413
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: 217.1159
Monoisotopic: 217.014008883
Chemical FormulaC7H8NO5P
InChI KeyInChIKey=VJPXTXIEAOSJBR-UHFFFAOYSA-N
InChI
InChI=1S/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)
IUPAC Name
methyl(4-nitrophenoxy)phosphinic acid
SMILES
C[P@](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
  • Phosphonic acid ester
  • Organophosphonic acid derivative
  • Organophosphonic acid
  • 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
  • Organophosphorus compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic zwitterion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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+0.5654
Blood Brain Barrier+0.7649
Caco-2 permeable-0.5281
P-glycoprotein substrateNon-substrate0.8256
P-glycoprotein inhibitor INon-inhibitor0.6434
P-glycoprotein inhibitor IINon-inhibitor0.9496
Renal organic cation transporterNon-inhibitor0.9068
CYP450 2C9 substrateNon-substrate0.7345
CYP450 2D6 substrateNon-substrate0.7479
CYP450 3A4 substrateSubstrate0.5769
CYP450 1A2 substrateNon-inhibitor0.6151
CYP450 2C9 inhibitorNon-inhibitor0.8002
CYP450 2D6 inhibitorNon-inhibitor0.9377
CYP450 2C19 inhibitorNon-inhibitor0.8166
CYP450 3A4 inhibitorNon-inhibitor0.7811
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8617
Ames testAMES toxic0.9251
CarcinogenicityCarcinogens 0.5
BiodegradationNot ready biodegradable0.853
Rat acute toxicity3.7275 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5565
hERG inhibition (predictor II)Non-inhibitor0.8646
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 Solubility1.69 mg/mLALOGPS
logP0.8ALOGPS
logP0.95ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area92.35 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.76 m3·mol-1ChemAxon
Polarizability17.94 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:
Immunoglobulin receptor binding
Specific Function:
Not Available
Gene Name:
IGKC
Uniprot ID:
P01834
Molecular Weight:
11608.765 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:
Zinc ion binding
Specific Function:
Not Available
Gene Name:
ALPP
Uniprot ID:
P05187
Molecular Weight:
57953.31 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 15:31 / Updated on August 17, 2016 12:24