1-PHENYL-1,2-PROPANEDIONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 1-PHENYL-1,2-PROPANEDIONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 579-07-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11363 |
| IUPAC Name | 1-phenylpropane-1,2-dione |
| InChI | InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3 |
| InChI Key | BVQVLAIMHVDZEL-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C(=O)C1=CC=CC=C1 |
| Molecular Formula | C9H8O2 |
| Wikipedia | 1-phenyl-1,2-propanedione |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 148.161 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 166.0 |
| 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 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 | 34.1 |
| Monoisotopic Mass | 148.052 |
| Exact Mass | 148.052 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9749 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8434 |
| P-glycoprotein Substrate | Non-substrate | 0.7604 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8461 |
| Non-inhibitor | 0.9157 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8840 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8245 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8060 |
| CYP450 2D6 Substrate | Non-substrate | 0.9401 |
| CYP450 3A4 Substrate | Non-substrate | 0.7642 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7271 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8969 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9522 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9057 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9739 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8907 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9471 |
| Non-inhibitor | 0.9679 | |
| AMES Toxicity | Non AMES toxic | 0.8872 |
| Carcinogens | Non-carcinogens | 0.6444 |
| Fish Toxicity | Low FHMT | 0.5631 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9859 |
| Honey Bee Toxicity | High HBT | 0.6147 |
| Biodegradation | Ready biodegradable | 0.8793 |
| Acute Oral Toxicity | III | 0.8717 |
| Carcinogenicity (Three-class) | Non-required | 0.6720 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5238 | LogS |
| Caco-2 Permeability | 1.6755 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8762 | LD50, mol/kg |
| Fish Toxicity | 1.7688 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0494 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Aryl ketone - Benzoyl - Alpha-diketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
From ClassyFire