1-(2-HYDROXYPHENYL)-3-(PYRIDIN-4-YL)PROPAN-1-ONE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 1-(2-HYDROXYPHENYL)-3-(PYRIDIN-4-YL)PROPAN-1-ONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 1186004-10-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5363291 |
| IUPAC Name | [(Z)-hex-3-enyl] 2-oxopropanoate |
| InChI | InChI=1S/C9H14O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5H,3,6-7H2,1-2H3/b5-4- |
| InChI Key | LKNXTZXOBHAYSR-PLNGDYQASA-N |
| Canonical SMILES | CCC=CCCOC(=O)C(=O)C |
| Molecular Formula | C9H14O3 |
| Wikipedia | (3Z)-3-hexenyl pyruvate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.208 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 182.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 A A A A A A A A A A A A A A A A A G g A A A A A A C A S g g A I C C A A A B A C I A K D S C A I A A A A g A A A I C A F A A A g A A A A A A Q Q C A A A A Q A A I A A I 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 A A A A A A A A A = = |
| Topological Polar Surface Area | 43.4 |
| Monoisotopic Mass | 170.094 |
| Exact Mass | 170.094 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9614 |
| Human Intestinal Absorption | HIA+ | 0.9919 |
| Caco-2 Permeability | Caco2+ | 0.6520 |
| P-glycoprotein Substrate | Non-substrate | 0.6896 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6302 |
| Non-inhibitor | 0.5176 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8823 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8236 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8832 |
| CYP450 2D6 Substrate | Non-substrate | 0.8987 |
| CYP450 3A4 Substrate | Non-substrate | 0.5808 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7014 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8859 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9172 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9157 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9125 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6898 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9341 |
| Non-inhibitor | 0.8400 | |
| AMES Toxicity | Non AMES toxic | 0.7287 |
| Carcinogens | Non-carcinogens | 0.5418 |
| Fish Toxicity | High FHMT | 0.7457 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9773 |
| Honey Bee Toxicity | High HBT | 0.7513 |
| Biodegradation | Ready biodegradable | 0.9043 |
| Acute Oral Toxicity | III | 0.5341 |
| Carcinogenicity (Three-class) | Non-required | 0.6479 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8737 | LogS |
| Caco-2 Permeability | 0.7169 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4577 | LD50, mol/kg |
| Fish Toxicity | 1.1949 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1045 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Alpha-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alpha-keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-keto acid - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. |
From ClassyFire