NAV

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

Identification

Generic Name
METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER
DrugBank Accession Number
DB08413
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 217.1159
Monoisotopic: 217.014008883
Chemical Formula
C7H8NO5P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIg kappa chain C regionNot AvailableHumans
UAlkaline phosphatase, placental typeNot AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
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Substituents
Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / C-nitro compound / Hydrocarbon derivative / Nitroaromatic compound / Nitrobenzene / Organic 1,3-dipolar compound / Organic nitro compound / Organic nitrogen compound / Organic oxide
show 11 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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[P@](O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Area89.67 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity47.76 m3·mol-1Chemaxon
Polarizability17.99 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-MSsplash10-004i-5920000000-8e0aa9e0b3d441ca410f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-131.51947
predicted
DeepCCS 1.0 (2019)
[M+H]+134.27473
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.32118
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ig kappa chain C region
Kind
Protein
Organism
Humans
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. [Article]
Details2. Alkaline phosphatase, placental type
Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:31 / Updated at June 12, 2020 16:52