METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER
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Identification
- Generic Name
- METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER
- DrugBank Accession Number
- DB08413
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 217.1159
Monoisotopic: 217.014008883 - Chemical Formula
- C7H8NO5P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIg kappa chain C region Not Available Humans UAlkaline phosphatase, placental type 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.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 / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organophosphorus compounds / Organooxygen compounds / Organonitrogen compounds show 2 more
- 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
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 1.69 mg/mL ALOGPS logP 0.8 ALOGPS logP 0.95 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 1.87 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 89.67 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 47.76 m3·mol-1 Chemaxon Polarizability 17.99 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 + 0.5654 Blood Brain Barrier + 0.7649 Caco-2 permeable - 0.5281 P-glycoprotein substrate Non-substrate 0.8256 P-glycoprotein inhibitor I Non-inhibitor 0.6434 P-glycoprotein inhibitor II Non-inhibitor 0.9496 Renal organic cation transporter Non-inhibitor 0.9068 CYP450 2C9 substrate Non-substrate 0.7345 CYP450 2D6 substrate Non-substrate 0.7479 CYP450 3A4 substrate Substrate 0.5769 CYP450 1A2 substrate Non-inhibitor 0.6151 CYP450 2C9 inhibitor Non-inhibitor 0.8002 CYP450 2D6 inhibitor Non-inhibitor 0.9377 CYP450 2C19 inhibitor Non-inhibitor 0.8166 CYP450 3A4 inhibitor Non-inhibitor 0.7811 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8617 Ames test AMES toxic 0.9251 Carcinogenicity Carcinogens 0.5 Biodegradation Not ready biodegradable 0.853 Rat acute toxicity 3.7275 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5565 hERG inhibition (predictor II) Non-inhibitor 0.8646
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsIg 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
- 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]
2. DetailsAlkaline 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
- 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