4-FORMYL-2-METHOXYPHENYL 2-HYDROXYPROPANOATE
General Information
| Mainterm | 4-FORMYL-2-METHOXYPHENYL 2-HYDROXYPROPANOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 930587-76-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71587874 |
| IUPAC Name | (4-formyl-2-methoxyphenyl) 2-hydroxypropanoate |
| InChI | InChI=1S/C11H12O5/c1-7(13)11(14)16-9-4-3-8(6-12)5-10(9)15-2/h3-7,13H,1-2H3 |
| InChI Key | QZXCQBNFILFNOE-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(=O)OC1=C(C=C(C=C1)C=O)OC)O |
| Molecular Formula | C11H12O5 |
| Wikipedia | 4-formyl-2-methoxyphenyl 2-hydroxypropanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 224.212 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Complexity | 253.0 |
| 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 j S i A I C C A A k I A A I i A F G i M g N N j K E N R q C O y K k w B E L q Y e K z B D O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 72.8 |
| Monoisotopic Mass | 224.068 |
| Exact Mass | 224.068 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.7854 |
| Human Intestinal Absorption | HIA+ | 0.8907 |
| Caco-2 Permeability | Caco2+ | 0.6245 |
| P-glycoprotein Substrate | Non-substrate | 0.6652 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8686 |
| Non-inhibitor | 0.8616 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9184 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9107 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7931 |
| CYP450 2D6 Substrate | Non-substrate | 0.8755 |
| CYP450 3A4 Substrate | Non-substrate | 0.6157 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8676 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9406 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9287 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9264 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9632 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9571 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9802 |
| Non-inhibitor | 0.9626 | |
| AMES Toxicity | Non AMES toxic | 0.9456 |
| Carcinogens | Non-carcinogens | 0.8749 |
| Fish Toxicity | High FHMT | 0.8715 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7209 |
| Honey Bee Toxicity | High HBT | 0.7334 |
| Biodegradation | Ready biodegradable | 0.8679 |
| Acute Oral Toxicity | III | 0.5548 |
| Carcinogenicity (Three-class) | Non-required | 0.6881 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9900 | LogS |
| Caco-2 Permeability | 0.6448 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3110 | LD50, mol/kg |
| Fish Toxicity | 1.1971 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2019 | pIGC50, ug/L |
From admetSAR