Identification
- Generic Name
- 4-Nitrophenyl Phosphate
- DrugBank Accession Number
- DB04214
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-Nitrophenyl Phosphate (DB04214)
- Weight
- Average: 219.0887
Monoisotopic: 218.993273441 - Chemical Formula
- C6H6NO6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULow molecular weight phosphotyrosine protein phosphatase Not Available Humans UDual specificity protein phosphatase 23 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic phosphoric acids and derivatives
- Sub Class
- Phosphate esters
- Direct Parent
- Phenyl phosphates
- Alternative Parents
- Nitrobenzenes / Phenoxy compounds / Nitroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / Benzenoid / C-nitro compound / Hydrocarbon derivative / Monocyclic benzene moiety / Nitroaromatic compound / Nitrobenzene / Organic 1,3-dipolar compound / Organic nitro compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- aryl phosphate (CHEBI:17440)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 59NF9TE3BA
- CAS number
- 330-13-2
- InChI Key
- XZKIHKMTEMTJQX-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
- IUPAC Name
- (4-nitrophenoxy)phosphonic acid
- SMILES
- OP(O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0060272
- KEGG Compound
- C03360
- PubChem Compound
- 378
- PubChem Substance
- 46506564
- ChemSpider
- 369
- BindingDB
- 24514
- ChEBI
- 17440
- ChEMBL
- CHEMBL24231
- ZINC
- ZINC000001529638
- PDBe Ligand
- 4NP
- PDB Entries
- 1d1q / 1ve7 / 2i6p / 4kjg / 4p87 / 4woh / 5azi / 5azj
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 1.03 mg/mL ALOGPS logP 0.5 ALOGPS logP 0.96 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 1.77 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 109.9 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 45.23 m3·mol-1 Chemaxon Polarizability 16.61 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 - 0.7127 Blood Brain Barrier + 0.7809 Caco-2 permeable - 0.5671 P-glycoprotein substrate Non-substrate 0.811 P-glycoprotein inhibitor I Non-inhibitor 0.7239 P-glycoprotein inhibitor II Non-inhibitor 0.9553 Renal organic cation transporter Non-inhibitor 0.9131 CYP450 2C9 substrate Non-substrate 0.7622 CYP450 2D6 substrate Non-substrate 0.7707 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.8552 CYP450 2C9 inhibitor Non-inhibitor 0.8834 CYP450 2D6 inhibitor Non-inhibitor 0.9264 CYP450 2C19 inhibitor Non-inhibitor 0.8654 CYP450 3A4 inhibitor Non-inhibitor 0.8862 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8805 Ames test AMES toxic 0.7396 Carcinogenicity Non-carcinogens 0.5356 Biodegradation Not ready biodegradable 0.8542 Rat acute toxicity 3.2524 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6027 hERG inhibition (predictor II) Non-inhibitor 0.8473
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 151.4954562 predictedDarkChem Lite v0.1.0 [M-H]- 117.8902 predictedDeepCCS 1.0 (2019) [M+H]+ 156.2092562 predictedDarkChem Lite v0.1.0 [M+H]+ 120.99729 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.0480562 predictedDarkChem Lite v0.1.0 [M+Na]+ 129.04207 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Non-membrane spanning protein tyrosine phosphatase activity
- Specific Function
- Acts on tyrosine phosphorylated proteins, low-MW aryl phosphates and natural and synthetic acyl phosphates. Isoform 3 does not possess phosphatase activity.
- Gene Name
- ACP1
- Uniprot ID
- P24666
- Uniprot Name
- Low molecular weight phosphotyrosine protein phosphatase
- Molecular Weight
- 18042.315 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein tyrosine/serine/threonine phosphatase activity
- Specific Function
- Protein phosphatase that mediates dephosphorylation of proteins phosphorylated on Tyr and Ser/Thr residues. In vitro, it can dephosphorylate p44-ERK1 (MAPK3) but not p54 SAPK-beta (MAPK10) in vitro...
- Gene Name
- DUSP23
- Uniprot ID
- Q9BVJ7
- Uniprot Name
- Dual specificity protein phosphatase 23
- Molecular Weight
- 16587.985 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52