METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER

Identification

Name
METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER
Accession Number
DB08413
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 217.1159
Monoisotopic: 217.014008883
Chemical Formula
C7H8NO5P
InChI Key
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[[email protected]](O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UIg kappa chain C regionNot AvailableHuman
UAlkaline phosphatase, placental typeNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
446757
PubChem Substance
99444884
ChemSpider
394036
ChEBI
44940
HET
PNP
PDB Entries
1kno / 1zed

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Nitrobenzenes
Direct Parent
Nitrobenzenes
Alternative Parents
Phenoxy compounds / Nitroaromatic compounds / Phosphonic acid esters / Organic phosphonic acids / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organophosphorus compounds / Organooxygen compounds / Organonitrogen compounds
show 2 more
Substituents
Nitrobenzene / Phenoxy compound / Nitroaromatic compound / Phosphonic acid ester / Organophosphonic acid / Organophosphonic acid derivative / C-nitro compound / Organic nitro compound / Organic oxoazanium / Allyl-type 1,3-dipolar organic compound
show 11 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Immunoglobulin receptor binding
Specific Function
Not Available
Gene Name
IGKC
Uniprot ID
P01834
Uniprot Name
Ig kappa chain C region
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
Uniprot Name
Alkaline phosphatase, placental type
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]

Drug created on September 15, 2010 15:31 / Updated on December 01, 2017 16:04