PROPIOPHENONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PROPIOPHENONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 93-55-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7148 |
| IUPAC Name | 1-phenylpropan-1-one |
| InChI | InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 |
| InChI Key | KRIOVPPHQSLHCZ-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)C1=CC=CC=C1 |
| Molecular Formula | C9H10O |
| Wikipedia | propiophenone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.178 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 112.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A S A m A A y A I A A A A C I A q B S A A A C A A A k A A A I i A E A A M g I I D K A F R C A I Q A g g A A I i Y c I i I C 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 A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 134.073 |
| Exact Mass | 134.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9747 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9093 |
| P-glycoprotein Substrate | Non-substrate | 0.7224 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8739 |
| Non-inhibitor | 0.9768 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8737 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6560 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8070 |
| CYP450 2D6 Substrate | Non-substrate | 0.9401 |
| CYP450 3A4 Substrate | Non-substrate | 0.7693 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7612 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9050 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9527 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7972 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9590 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6710 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8598 |
| Non-inhibitor | 0.9473 | |
| AMES Toxicity | Non AMES toxic | 0.9816 |
| Carcinogens | Carcinogens | 0.5317 |
| Fish Toxicity | High FHMT | 0.5197 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9893 |
| Honey Bee Toxicity | High HBT | 0.7108 |
| Biodegradation | Ready biodegradable | 0.7561 |
| Acute Oral Toxicity | III | 0.8675 |
| Carcinogenicity (Three-class) | Non-required | 0.6491 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7673 | LogS |
| Caco-2 Permeability | 1.8650 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7533 | LD50, mol/kg |
| Fish Toxicity | 1.9214 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0661 | 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 homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Phenylpropane - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic 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