1-(2-HYDROXY-4-METHOXYPHENYL)-3-(PYRIDIN-2-YL)PROPAN-1-ONE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 1-(2-HYDROXY-4-METHOXYPHENYL)-3-(PYRIDIN-2-YL)PROPAN-1-ONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 1190229-37-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 49869549 |
| IUPAC Name | 1-(2-hydroxy-4-methoxyphenyl)-3-pyridin-2-ylpropan-1-one |
| InChI | InChI=1S/C15H15NO3/c1-19-12-6-7-13(15(18)10-12)14(17)8-5-11-4-2-3-9-16-11/h2-4,6-7,9-10,18H,5,8H2,1H3 |
| InChI Key | IPMVYTFFNWLSAN-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC(=C(C=C1)C(=O)CCC2=CC=CC=N2)O |
| Molecular Formula | C15H15NO3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 257.289 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 295.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y M 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 8 Q A A A A A A A A A A B w A A A H g A A C A A A D A z B n g Y + h p I I F g C o A 7 R 3 R A C C i C A 1 I i A I 2 C E + b N g M J / b G t Z u E c W h l 4 B X I + Y e c 7 O z O I A A A C A A I A A B A A A A Q A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 59.4 |
| Monoisotopic Mass | 257.105 |
| Exact Mass | 257.105 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9476 |
| Human Intestinal Absorption | HIA+ | 0.9753 |
| Caco-2 Permeability | Caco2+ | 0.7853 |
| P-glycoprotein Substrate | Non-substrate | 0.5227 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8640 |
| Non-inhibitor | 0.9113 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5157 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9096 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6776 |
| CYP450 2D6 Substrate | Non-substrate | 0.6932 |
| CYP450 3A4 Substrate | Substrate | 0.5178 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7258 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7589 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6729 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6950 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7519 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6138 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8391 |
| Non-inhibitor | 0.8897 | |
| AMES Toxicity | Non AMES toxic | 0.7962 |
| Carcinogens | Non-carcinogens | 0.9604 |
| Fish Toxicity | Low FHMT | 0.7563 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9649 |
| Honey Bee Toxicity | Low HBT | 0.5923 |
| Biodegradation | Not ready biodegradable | 0.6883 |
| Acute Oral Toxicity | III | 0.6453 |
| Carcinogenicity (Three-class) | Non-required | 0.6594 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9803 | LogS |
| Caco-2 Permeability | 1.4707 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1462 | LD50, mol/kg |
| Fish Toxicity | 0.9805 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7990 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alkyl-phenylketone - Butyrophenone - Methoxyphenol - Phenol ether - Aryl alkyl ketone - Phenoxy compound - Methoxybenzene - Benzoyl - Anisole - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Pyridine - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Ether - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
From ClassyFire