Phenylphosphate
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Identification
- Generic Name
- Phenylphosphate
- DrugBank Accession Number
- DB03298
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 174.0911
Monoisotopic: 174.008195224 - Chemical Formula
- C6H7O4P
- Synonyms
- Monophenylphosphate
- Phenolic phosphate
- Phenyl phosphate
- Phenylphosphoric acid
- Phosphoric acid, monophenyl ester
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProto-oncogene tyrosine-protein kinase Src 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
- Phenoxy compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Benzenoid / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide / Organic oxygen compound / Organooxygen compound / Phenoxy compound / Phenyl phosphate
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- aryl phosphate (CHEBI:37548)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 75M88J863E
- CAS number
- 701-64-4
- InChI Key
- CMPQUABWPXYYSH-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
- IUPAC Name
- phenoxyphosphonic acid
- SMILES
- OP(O)(=O)OC1=CC=CC=C1
References
- Synthesis Reference
Olga Weinberg, "Preparation of phenylphosphate esters of 4,4'-biphenol." U.S. Patent US20030171463, issued September 11, 2003.
US20030171463- General References
- Not Available
- External Links
- KEGG Compound
- C02734
- PubChem Compound
- 12793
- PubChem Substance
- 46506113
- ChemSpider
- 12267
- BindingDB
- 14675
- ChEBI
- 37548
- ChEMBL
- CHEMBL26128
- ZINC
- ZINC000001529512
- PDBe Ligand
- HPS
- PDB Entries
- 1o4o / 7moi
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 7.64 mg/mL ALOGPS logP 0.67 ALOGPS logP 1.02 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 1.79 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 38.91 m3·mol-1 Chemaxon Polarizability 14.19 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6428 Blood Brain Barrier + 0.8839 Caco-2 permeable - 0.566 P-glycoprotein substrate Non-substrate 0.7467 P-glycoprotein inhibitor I Non-inhibitor 0.926 P-glycoprotein inhibitor II Non-inhibitor 0.99 Renal organic cation transporter Non-inhibitor 0.9118 CYP450 2C9 substrate Non-substrate 0.7705 CYP450 2D6 substrate Non-substrate 0.8382 CYP450 3A4 substrate Non-substrate 0.6296 CYP450 1A2 substrate Non-inhibitor 0.8798 CYP450 2C9 inhibitor Non-inhibitor 0.8789 CYP450 2D6 inhibitor Non-inhibitor 0.9405 CYP450 2C19 inhibitor Non-inhibitor 0.8257 CYP450 3A4 inhibitor Non-inhibitor 0.881 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.893 Ames test Non AMES toxic 0.9327 Carcinogenicity Non-carcinogens 0.6659 Biodegradation Not ready biodegradable 0.6125 Rat acute toxicity 1.9120 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8077 hERG inhibition (predictor II) Non-inhibitor 0.9067
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 136.1329969 predictedDarkChem Lite v0.1.0 [M-H]- 99.98399 predictedDeepCCS 1.0 (2019) [M+H]+ 103.696976 predictedDeepCCS 1.0 (2019) [M+Na]+ 113.041824 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Sh3/sh2 adaptor activity
- Specific Function
- Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion recept...
- Gene Name
- SRC
- Uniprot ID
- P12931
- Uniprot Name
- Proto-oncogene tyrosine-protein kinase Src
- Molecular Weight
- 59834.295 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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