5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID
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Identification
- Generic Name
- 5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID
- DrugBank Accession Number
- DB08296
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 302.1972
Monoisotopic: 302.042963287 - Chemical Formula
- C11H13NO7P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIg gamma-1 chain C region Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 / Organic oxoazanium compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organonitrogen compounds show 4 more
- Substituents
- Aromatic homomonocyclic compound / C-nitro compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Nitroaromatic compound / Nitrobenzene / Organic anion show 13 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- C-nitro compound, monocarboxylic acid, organophosphonate oxoanion (CHEBI:44480)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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[P@]([O-])(=O)OC1=CC=C(C=C1)[N+]([O-])=O
References
Clinical Trials
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
Property Value Source Water Solubility 0.987 mg/mL ALOGPS logP 1.51 ALOGPS logP 1.39 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 1.8 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 129.8 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 66.9 m3·mol-1 Chemaxon Polarizability 26.94 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.5145 Blood Brain Barrier + 0.8625 Caco-2 permeable - 0.5907 P-glycoprotein substrate Non-substrate 0.71 P-glycoprotein inhibitor I Non-inhibitor 0.6771 P-glycoprotein inhibitor II Non-inhibitor 0.8691 Renal organic cation transporter Non-inhibitor 0.8884 CYP450 2C9 substrate Non-substrate 0.7789 CYP450 2D6 substrate Non-substrate 0.7963 CYP450 3A4 substrate Substrate 0.565 CYP450 1A2 substrate Non-inhibitor 0.5901 CYP450 2C9 inhibitor Non-inhibitor 0.7454 CYP450 2D6 inhibitor Non-inhibitor 0.8662 CYP450 2C19 inhibitor Non-inhibitor 0.7099 CYP450 3A4 inhibitor Non-inhibitor 0.9097 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8607 Ames test AMES toxic 0.685 Carcinogenicity Non-carcinogens 0.7924 Biodegradation Ready biodegradable 0.6394 Rat acute toxicity 3.0039 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5312 hERG inhibition (predictor II) Non-inhibitor 0.8032
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 143.69778 predictedDeepCCS 1.0 (2019) [M+H]+ 146.05582 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.44632 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsIg gamma-1 chain C region
- Kind
- Protein
- Organism
- Humans
- 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
- 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 21:30 / Updated at June 12, 2020 16:52