3-(3,4-Dimethoxyphenyl)Propionic Acid

Identification

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Name
3-(3,4-Dimethoxyphenyl)Propionic Acid
Accession Number
DB04208  (EXPT02225)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-76043
Categories
Not Available
UNII
6XO32ZSP1D
CAS number
Not Available
Weight
Average: 210.2265
Monoisotopic: 210.089208936
Chemical Formula
C11H14O4
InChI Key
LHHKQWQTBCTDQM-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)
IUPAC Name
3-(3,4-dimethoxyphenyl)propanoic acid
SMILES
COC1=C(OC)C=C(CCC(O)=O)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAromatic-amino-acid aminotransferaseNot AvailableParacoccus denitrificans
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
75019
PubChem Substance
46507340
ChemSpider
67572
ChEBI
44235
ChEMBL
CHEMBL458049
HET
MPP
PDB Entries
2ay3

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 Solubility0.682 mg/mLALOGPS
logP1.84ALOGPS
logP1.74ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)4.05ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity54.89 m3·mol-1ChemAxon
Polarizability21.92 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9058
Blood Brain Barrier+0.6893
Caco-2 permeable+0.6449
P-glycoprotein substrateNon-substrate0.5793
P-glycoprotein inhibitor INon-inhibitor0.8148
P-glycoprotein inhibitor IINon-inhibitor0.8081
Renal organic cation transporterNon-inhibitor0.9023
CYP450 2C9 substrateNon-substrate0.7965
CYP450 2D6 substrateNon-substrate0.8474
CYP450 3A4 substrateNon-substrate0.5221
CYP450 1A2 substrateNon-inhibitor0.8469
CYP450 2C9 inhibitorNon-inhibitor0.9396
CYP450 2D6 inhibitorNon-inhibitor0.949
CYP450 2C19 inhibitorNon-inhibitor0.8769
CYP450 3A4 inhibitorNon-inhibitor0.9688
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9363
Ames testNon AMES toxic0.9123
CarcinogenicityNon-carcinogens0.9404
BiodegradationReady biodegradable0.8861
Rat acute toxicity2.3728 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9494
hERG inhibition (predictor II)Non-inhibitor0.92
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
GC-MS Spectrum - EI-BGC-MSsplash10-0abc-9300000000-657f131f9c932b264cc5
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 phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Phenylpropanoic acids
Sub Class
Not Available
Direct Parent
Phenylpropanoic acids
Alternative Parents
Dimethoxybenzenes / Phenoxy compounds / Anisoles / Alkyl aryl ethers / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
3-phenylpropanoic-acid / Dimethoxybenzene / O-dimethoxybenzene / Anisole / Phenol ether / Phenoxy compound / Methoxybenzene / Alkyl aryl ether / Benzenoid / Monocyclic benzene moiety
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
monocarboxylic acid, dimethoxybenzene (CHEBI:44235)

Targets

Kind
Protein
Organism
Paracoccus denitrificans
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Shows activities toward both dicarboxylic and aromatic substrates.
Gene Name
tyrB
Uniprot ID
P95468
Uniprot Name
Aromatic-amino-acid aminotransferase
Molecular Weight
42731.635 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 August 02, 2019 07:30