Identification

Name
RU78262
Accession Number
DB01947  (EXPT00096)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 202.1012
Monoisotopic: 202.003109846
Chemical Formula
C7H7O5P
InChI Key
BYNSFVCWJXZPOW-UHFFFAOYSA-N
InChI
InChI=1S/C7H7O5P/c8-5-6-3-1-2-4-7(6)12-13(9,10)11/h1-5H,(H2,9,10,11)
IUPAC Name
(2-formylphenoxy)phosphonic acid
SMILES
OP(O)(=O)OC1=C(C=O)C=CC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProto-oncogene tyrosine-protein kinase SrcNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5287463
PubChem Substance
46507112
ChemSpider
4449840
BindingDB
14680
ChEMBL
CHEMBL286678
HET
262
PDB Entries
1o4d

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility4.44 mg/mLALOGPS
logP0.04ALOGPS
logP0.73ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)1.75ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.5 m3·mol-1ChemAxon
Polarizability16.33 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6233
Blood Brain Barrier+0.9387
Caco-2 permeable-0.63
P-glycoprotein substrateNon-substrate0.7117
P-glycoprotein inhibitor INon-inhibitor0.8809
P-glycoprotein inhibitor IINon-inhibitor0.9833
Renal organic cation transporterNon-inhibitor0.9231
CYP450 2C9 substrateNon-substrate0.773
CYP450 2D6 substrateNon-substrate0.848
CYP450 3A4 substrateNon-substrate0.6607
CYP450 1A2 substrateNon-inhibitor0.8548
CYP450 2C9 inhibitorNon-inhibitor0.8795
CYP450 2D6 inhibitorNon-inhibitor0.9169
CYP450 2C19 inhibitorNon-inhibitor0.8497
CYP450 3A4 inhibitorNon-inhibitor0.9625
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9487
Ames testNon AMES toxic0.8766
CarcinogenicityNon-carcinogens0.7074
BiodegradationNot ready biodegradable0.5438
Rat acute toxicity2.3299 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8657
hERG inhibition (predictor II)Non-inhibitor0.9224
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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 / Benzoyl derivatives / Benzaldehydes / Organic oxides / Hydrocarbon derivatives
Substituents
Phenyl phosphate / Phenoxy compound / Benzoyl / Benzaldehyde / Aryl-aldehyde / Benzenoid / Monocyclic benzene moiety / Organic oxygen compound / Organic oxide / Hydrocarbon derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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
  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 June 13, 2005 07:24 / Updated on December 01, 2017 14:50