General Information

Chemical name2-(4-Methoxyphenoxy)propionic acid
CAS number158833-38-6
Flavouring typesubstances
FL No.08.127
MixtureNo
Purity of the named substance at least 95% unless otherwise specified
Reference bodyEFSA

From webgate.ec.europa.eu

Computed Descriptors

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2D Structure
CID11830690
IUPAC Name2-[(4-methoxyphenyl)methoxy]propanoic acid
InChIInChI=1S/C11H14O4/c1-8(11(12)13)15-7-9-3-5-10(14-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,12,13)
InChI KeyRCYRUJBOVGCKGD-UHFFFAOYSA-N
Canonical SMILESCC(C(=O)O)OCC1=CC=C(C=C1)OC
Molecular FormulaC11H14O4

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight210.229
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Complexity197.0
CACTVS Substructure Key Fingerprint A A A D c c B w O A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A G g A A C A A A D B S g m A I y D o A A B g C I A i D S C A I C C A A g I A A I i A F G C I g N J i K E M R 6 C c C A k w B E L q A e A 4 C w O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area55.8
Monoisotopic Mass210.089
Exact Mass210.089
XLogP3None
XLogP3-AA1.5
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count15
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.7465
Human Intestinal AbsorptionHIA+0.8694
Caco-2 PermeabilityCaco2+0.7257
P-glycoprotein SubstrateNon-substrate0.5672
P-glycoprotein InhibitorNon-inhibitor0.9475
Non-inhibitor0.7845
Renal Organic Cation TransporterNon-inhibitor0.8068
Distribution
Subcellular localizationMitochondria0.9060
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7629
CYP450 2D6 SubstrateNon-substrate0.8752
CYP450 3A4 SubstrateNon-substrate0.5415
CYP450 1A2 InhibitorNon-inhibitor0.8334
CYP450 2C9 InhibitorNon-inhibitor0.8911
CYP450 2D6 InhibitorNon-inhibitor0.9093
CYP450 2C19 InhibitorNon-inhibitor0.9321
CYP450 3A4 InhibitorNon-inhibitor0.9101
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8655
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9840
Non-inhibitor0.9590
AMES ToxicityNon AMES toxic0.6000
CarcinogensNon-carcinogens0.8689
Fish ToxicityHigh FHMT0.8473
Tetrahymena Pyriformis ToxicityHigh TPT0.9257
Honey Bee ToxicityHigh HBT0.7968
BiodegradationReady biodegradable0.7926
Acute Oral ToxicityIII0.7716
Carcinogenicity (Three-class)Non-required0.7589

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.9003LogS
Caco-2 Permeability0.8626LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.2892LD50, mol/kg
Fish Toxicity1.1972pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1171pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassBenzylethers
Intermediate Tree NodesNot available
Direct ParentBenzylethers
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsBenzylether - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

From ClassyFire