2-(4-Methoxyphenoxy)propionic acid
General Information
Chemical name | 2-(4-Methoxyphenoxy)propionic acid |
CAS number | 158833-38-6 |
Flavouring type | substances |
FL No. | 08.127 |
Mixture | No |
Purity of the named substance at least 95% unless otherwise specified | |
Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF2D Structure | |
CID | 11830690 |
IUPAC Name | 2-[(4-methoxyphenyl)methoxy]propanoic acid |
InChI | InChI=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 Key | RCYRUJBOVGCKGD-UHFFFAOYSA-N |
Canonical SMILES | CC(C(=O)O)OCC1=CC=C(C=C1)OC |
Molecular Formula | C11H14O4 |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 210.229 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 4 |
Rotatable Bond Count | 5 |
Complexity | 197.0 |
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 Area | 55.8 |
Monoisotopic Mass | 210.089 |
Exact Mass | 210.089 |
XLogP3 | None |
XLogP3-AA | 1.5 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 15 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 1 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Isotope Atom Count | 0 |
Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
Model | Result | Probability |
---|---|---|
Absorption | ||
Blood-Brain Barrier | BBB+ | 0.7465 |
Human Intestinal Absorption | HIA+ | 0.8694 |
Caco-2 Permeability | Caco2+ | 0.7257 |
P-glycoprotein Substrate | Non-substrate | 0.5672 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9475 |
Non-inhibitor | 0.7845 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8068 |
Distribution | ||
Subcellular localization | Mitochondria | 0.9060 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.7629 |
CYP450 2D6 Substrate | Non-substrate | 0.8752 |
CYP450 3A4 Substrate | Non-substrate | 0.5415 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.8334 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8911 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9093 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.9321 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9101 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8655 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9840 |
Non-inhibitor | 0.9590 | |
AMES Toxicity | Non AMES toxic | 0.6000 |
Carcinogens | Non-carcinogens | 0.8689 |
Fish Toxicity | High FHMT | 0.8473 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9257 |
Honey Bee Toxicity | High HBT | 0.7968 |
Biodegradation | Ready biodegradable | 0.7926 |
Acute Oral Toxicity | III | 0.7716 |
Carcinogenicity (Three-class) | Non-required | 0.7589 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -1.9003 | LogS |
Caco-2 Permeability | 0.8626 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 2.2892 | LD50, mol/kg |
Fish Toxicity | 1.1972 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -0.1171 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Benzenoids |
Class | Benzene and substituted derivatives |
Subclass | Benzylethers |
Intermediate Tree Nodes | Not available |
Direct Parent | Benzylethers |
Alternative Parents | |
Molecular Framework | Aromatic homomonocyclic compounds |
Substituents | Benzylether - 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 |
Description | This 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