1-(2-HYDROXY-4-ISOBUTOXYPHENYL)-3-(PYRIDINE-2-YL)PROPAN-1-ON
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 1190230-47-7 |
| JECFA number: | 2159 |
| FEMA number: | 4722 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| Specs Code: | N |
| Comments: | Additional data required to complete evaluation |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 49869550 |
| IUPAC Name | 1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-pyridin-2-ylpropan-1-one |
| InChI | InChI=1S/C18H21NO3/c1-13(2)12-22-15-7-8-16(18(21)11-15)17(20)9-6-14-5-3-4-10-19-14/h3-5,7-8,10-11,13,21H,6,9,12H2,1-2H3 |
| InChI Key | ANKJXSOMEJINDX-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)COC1=CC(=C(C=C1)C(=O)CCC2=CC=CC=N2)O |
| Molecular Formula | C18H21NO3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 299.37 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Complexity | 345.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 6 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 Q z h 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 G e W j 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 | 299.152 |
| Exact Mass | 299.152 |
| XLogP3 | None |
| XLogP3-AA | 4.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.9341 |
| Human Intestinal Absorption | HIA+ | 0.9930 |
| Caco-2 Permeability | Caco2+ | 0.7332 |
| P-glycoprotein Substrate | Substrate | 0.5273 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8377 |
| Non-inhibitor | 0.8808 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5301 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9471 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7331 |
| CYP450 2D6 Substrate | Non-substrate | 0.6981 |
| CYP450 3A4 Substrate | Substrate | 0.6335 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8485 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5850 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8047 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6343 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8181 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5123 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9373 |
| Non-inhibitor | 0.8865 | |
| AMES Toxicity | Non AMES toxic | 0.7893 |
| Carcinogens | Non-carcinogens | 0.9388 |
| Fish Toxicity | High FHMT | 0.5206 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9850 |
| Honey Bee Toxicity | Low HBT | 0.5807 |
| Biodegradation | Not ready biodegradable | 0.6848 |
| Acute Oral Toxicity | III | 0.7244 |
| Carcinogenicity (Three-class) | Non-required | 0.6507 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6851 | LogS |
| Caco-2 Permeability | 1.6939 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0662 | LD50, mol/kg |
| Fish Toxicity | 0.5741 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1405 | 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 - Phenoxy compound - Benzoyl - Phenol ether - Aryl alkyl ketone - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous acid - Azacycle - Ether - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - 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