Identification
Name5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID
Accession NumberDB08296
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 302.1972
Monoisotopic: 302.042963287
Chemical FormulaC11H13NO7P
InChI KeyXVVZSEXTAACTPS-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[P@]([O-])(=O)OC1=CC=C(C=C1)[N+]([O-])=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Ig gamma-1 chain C regionProteinunknownNot AvailableHumanP01857 details
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentNitrobenzenes
Alternative ParentsPhenoxy compounds / Nitroaromatic compounds / Phosphonic acid esters / Organic phosphonic acids / Organic oxoazanium compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organonitrogen compounds
SubstituentsNitrobenzene / Phenoxy compound / Nitroaromatic compound / Phosphonic acid ester / Organophosphonic acid / Organophosphonic acid derivative / C-nitro compound / Organic nitro compound / Carboxylic acid derivative / Carboxylic acid
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsC-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 June 11, 2017 21:16