Flurbiprofen Methyl Ester

Identification

Name
Flurbiprofen Methyl Ester
Accession Number
DB03753  (EXPT01438)
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: 258.2875
Monoisotopic: 258.105607929
Chemical Formula
C16H15FO2
InChI Key
CPJBKHZROFMSQM-NSHDSACASA-N
InChI
InChI=1S/C16H15FO2/c1-11(16(18)19-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3/t11-/m0/s1
IUPAC Name
methyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
SMILES
COC(=O)[C@@H](C)C1=CC=C(C(F)=C1)C1=CC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProstaglandin G/H synthase 1Not 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
446134
PubChem Substance
46509045
ChemSpider
393569
HET
FL2
PDB Entries
1ht5

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 Solubility0.00471 mg/mLALOGPS
logP4.24ALOGPS
logP4.09ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity72.06 m3·mol-1ChemAxon
Polarizability27.48 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.987
Caco-2 permeable+0.8548
P-glycoprotein substrateNon-substrate0.7494
P-glycoprotein inhibitor INon-inhibitor0.7774
P-glycoprotein inhibitor IINon-inhibitor0.8757
Renal organic cation transporterNon-inhibitor0.8841
CYP450 2C9 substrateNon-substrate0.8103
CYP450 2D6 substrateNon-substrate0.9015
CYP450 3A4 substrateNon-substrate0.6096
CYP450 1A2 substrateInhibitor0.8953
CYP450 2C9 inhibitorInhibitor0.615
CYP450 2D6 inhibitorNon-inhibitor0.9517
CYP450 2C19 inhibitorNon-inhibitor0.5706
CYP450 3A4 inhibitorNon-inhibitor0.98
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5508
Ames testNon AMES toxic0.8629
CarcinogenicityNon-carcinogens0.5598
BiodegradationNot ready biodegradable0.984
Rat acute toxicity2.9216 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9866
hERG inhibition (predictor II)Non-inhibitor0.8793
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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Monocyclic monoterpenoids / Aromatic monoterpenoids / Fluorobenzenes / Aryl fluorides / Methyl esters / Monocarboxylic acids and derivatives / Organofluorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Biphenyl / P-cymene / Aromatic monoterpenoid / Monocyclic monoterpenoid / Monoterpenoid / Fluorobenzene / Halobenzene / Aryl halide / Aryl fluoride / Methyl ester
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Prostaglandin-endoperoxide synthase activity
Specific Function
Converts arachidonate to prostaglandin H2 (PGH2), a committed step in prostanoid synthesis. Involved in the constitutive production of prostanoids in particular in the stomach and platelets. In gas...
Gene Name
PTGS1
Uniprot ID
P23219
Uniprot Name
Prostaglandin G/H synthase 1
Molecular Weight
68685.82 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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 November 02, 2018 05:43