P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid

Identification

Name
P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid
Accession Number
DB03752  (EXPT01934)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 386.205
Monoisotopic: 385.947358328
Chemical Formula
C14H11IO3S
InChI Key
UIZPHGUBGPJBAR-QMMMGPOBSA-N
InChI
InChI=1S/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1
IUPAC Name
(2S)-2-[4-(5-iodothiophene-2-carbonyl)phenyl]propanoic acid
SMILES
[H][C@@](C)(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=C(I)S1

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
447834
PubChem Substance
46506601
ChemSpider
394812
HET
ISF
PDB Entries
1pge

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 Solubility0.00368 mg/mLALOGPS
logP4.11ALOGPS
logP4.62ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.8ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity81.93 m3·mol-1ChemAxon
Polarizability32.84 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9671
Blood Brain Barrier+0.9428
Caco-2 permeable+0.5899
P-glycoprotein substrateNon-substrate0.7345
P-glycoprotein inhibitor INon-inhibitor0.9566
P-glycoprotein inhibitor IINon-inhibitor0.9814
Renal organic cation transporterNon-inhibitor0.9112
CYP450 2C9 substrateNon-substrate0.6604
CYP450 2D6 substrateNon-substrate0.9016
CYP450 3A4 substrateNon-substrate0.7773
CYP450 1A2 substrateNon-inhibitor0.8029
CYP450 2C9 inhibitorNon-inhibitor0.5535
CYP450 2D6 inhibitorNon-inhibitor0.8777
CYP450 2C19 inhibitorNon-inhibitor0.6721
CYP450 3A4 inhibitorNon-inhibitor0.8983
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8458
Ames testNon AMES toxic0.8711
CarcinogenicityNon-carcinogens0.7541
BiodegradationNot ready biodegradable0.9201
Rat acute toxicity3.1666 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9853
hERG inhibition (predictor II)Non-inhibitor0.9636
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 aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Aryl-phenylketones
Alternative Parents
Phenylpropanoic acids / Monocyclic monoterpenoids / Aromatic monoterpenoids / Thiophene carboxylic acids and derivatives / Benzoyl derivatives / 2,5-disubstituted thiophenes / Aryl iodides / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids
show 3 more
Substituents
Aryl-phenylketone / 2-phenylpropanoic-acid / P-cymene / Aromatic monoterpenoid / Monocyclic monoterpenoid / Monoterpenoid / Benzoyl / Thiophene carboxylic acid or derivatives / 2,5-disubstituted thiophene / Aryl halide
show 14 more
Molecular Framework
Aromatic heteromonocyclic 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. 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