5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID

Identification

Name
5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID
Accession Number
DB08296
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: 302.1972
Monoisotopic: 302.042963287
Chemical Formula
C11H13NO7P
InChI Key
XVVZSEXTAACTPS-UHFFFAOYSA-M
InChI
InChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1
IUPAC Name
4-nitrophenyl (4-carboxybutyl)phosphonate
SMILES
OC(=O)CCCC[[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 gamma-1 chain C regionNot 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
3256861
PubChem Substance
99444767
ChemSpider
2506892
ChEBI
44480
HET
NPE
PDB Entries
1aj7 / 1gaf

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 Solubility0.987 mg/mLALOGPS
logP1.51ALOGPS
logP1.39ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)1.81ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area132.48 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity67.9 m3·mol-1ChemAxon
Polarizability26.9 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5145
Blood Brain Barrier+0.8625
Caco-2 permeable-0.5907
P-glycoprotein substrateNon-substrate0.71
P-glycoprotein inhibitor INon-inhibitor0.6771
P-glycoprotein inhibitor IINon-inhibitor0.8691
Renal organic cation transporterNon-inhibitor0.8884
CYP450 2C9 substrateNon-substrate0.7789
CYP450 2D6 substrateNon-substrate0.7963
CYP450 3A4 substrateSubstrate0.565
CYP450 1A2 substrateNon-inhibitor0.5901
CYP450 2C9 inhibitorNon-inhibitor0.7454
CYP450 2D6 inhibitorNon-inhibitor0.8662
CYP450 2C19 inhibitorNon-inhibitor0.7099
CYP450 3A4 inhibitorNon-inhibitor0.9097
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8607
Ames testAMES toxic0.685
CarcinogenicityNon-carcinogens0.7924
BiodegradationReady biodegradable0.6394
Rat acute toxicity3.0039 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5312
hERG inhibition (predictor II)Non-inhibitor0.8032
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 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 / Organic oxoazanium compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organonitrogen compounds
show 4 more
Substituents
Nitrobenzene / Phenoxy compound / Nitroaromatic compound / Phosphonic acid ester / Organophosphonic acid / Organophosphonic acid derivative / C-nitro compound / Organic nitro compound / Carboxylic acid derivative / Carboxylic acid
show 13 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
C-nitro compound, monocarboxylic acid, organophosphonate oxoanion (CHEBI:44480)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Immunoglobulin receptor binding
Specific Function
Not Available
Gene Name
IGHG1
Uniprot ID
P01857
Uniprot Name
Ig gamma-1 chain C region
Molecular Weight
36105.695 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 15:30 / Updated on December 01, 2017 16:02