Identification

Name
RU78300
Accession Number
DB03306  (EXPT00147)
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: 232.1272
Monoisotopic: 232.013674532
Chemical Formula
C8H9O6P
InChI Key
CGEZBCISRKFHLZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H9O6P/c1-13-7-4-2-3-6(5-9)8(7)14-15(10,11)12/h2-5H,1H3,(H2,10,11,12)
IUPAC Name
(2-formyl-6-methoxyphenoxy)phosphonic acid
SMILES
COC1=CC=CC(C=O)=C1OP(O)(O)=O

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
5287488
PubChem Substance
46506894
ChemSpider
4449856
BindingDB
14679
ChEMBL
CHEMBL25186
HET
300
PDB Entries
1o41

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 Solubility3.87 mg/mLALOGPS
logP-0.02ALOGPS
logP0.57ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.59ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.96 m3·mol-1ChemAxon
Polarizability19.1 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5809
Blood Brain Barrier+0.8353
Caco-2 permeable-0.587
P-glycoprotein substrateNon-substrate0.6195
P-glycoprotein inhibitor INon-inhibitor0.8223
P-glycoprotein inhibitor IINon-inhibitor0.9501
Renal organic cation transporterNon-inhibitor0.9236
CYP450 2C9 substrateNon-substrate0.7302
CYP450 2D6 substrateNon-substrate0.8385
CYP450 3A4 substrateNon-substrate0.5961
CYP450 1A2 substrateNon-inhibitor0.8115
CYP450 2C9 inhibitorNon-inhibitor0.8536
CYP450 2D6 inhibitorNon-inhibitor0.9222
CYP450 2C19 inhibitorNon-inhibitor0.7914
CYP450 3A4 inhibitorNon-inhibitor0.9715
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9577
Ames testNon AMES toxic0.8424
CarcinogenicityNon-carcinogens0.7471
BiodegradationNot ready biodegradable0.664
Rat acute toxicity2.5136 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9221
hERG inhibition (predictor II)Non-inhibitor0.9165
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 / Methoxybenzenes / Benzoyl derivatives / Benzaldehydes / Anisoles / Alkyl aryl ethers / Organic oxides / Hydrocarbon derivatives
Substituents
Phenyl phosphate / Anisole / Benzaldehyde / Benzoyl / Phenol ether / Methoxybenzene / Phenoxy compound / Aryl-aldehyde / Alkyl aryl ether / Benzenoid
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 15:11