Acetic Acid Salicyloyl-Amino-Ester

Identification

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Name
Acetic Acid Salicyloyl-Amino-Ester
Accession Number
DB03667  (EXPT02867)
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: 195.1721
Monoisotopic: 195.053157781
Chemical Formula
C9H9NO4
InChI Key
PCFWLDHLJWUGSU-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-6(11)14-10-9(13)7-4-2-3-5-8(7)12/h2-5,12H,1H3,(H,10,13)
IUPAC Name
(2-hydroxyphenyl)formamido acetate
SMILES
CC(=O)ONC(=O)C1=C(O)C=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProstaglandin G/H synthase 1Not AvailableHumans
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
445302
PubChem Substance
46507311
ChemSpider
392977
HET
SCL
PDB Entries
1ebv

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 Solubility2.28 mg/mLALOGPS
logP1.18ALOGPS
logP1.31ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)8.01ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.63 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.03 m3·mol-1ChemAxon
Polarizability18.41 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9074
Blood Brain Barrier+0.6069
Caco-2 permeable-0.6327
P-glycoprotein substrateNon-substrate0.7748
P-glycoprotein inhibitor INon-inhibitor0.9163
P-glycoprotein inhibitor IINon-inhibitor0.9375
Renal organic cation transporterNon-inhibitor0.9622
CYP450 2C9 substrateNon-substrate0.7576
CYP450 2D6 substrateNon-substrate0.8263
CYP450 3A4 substrateNon-substrate0.5966
CYP450 1A2 substrateNon-inhibitor0.8785
CYP450 2C9 inhibitorNon-inhibitor0.8977
CYP450 2D6 inhibitorNon-inhibitor0.8813
CYP450 2C19 inhibitorNon-inhibitor0.9127
CYP450 3A4 inhibitorNon-inhibitor0.9733
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9398
Ames testAMES toxic0.5607
CarcinogenicityNon-carcinogens0.8383
BiodegradationReady biodegradable0.6719
Rat acute toxicity2.0632 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.987
hERG inhibition (predictor II)Non-inhibitor0.9254
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 salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Salicylamides
Alternative Parents
Benzoyl derivatives / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous acids / Acetate salts / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organonitrogen compounds / Organic salts / Organic oxides
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Substituents
Salicylamide / Benzoyl / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Acetate salt / Vinylogous acid / Carboxylic acid salt / Carboxylic acid derivative / Monocarboxylic acid or derivatives
show 10 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
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 June 04, 2019 05:54