1,3-Diphenylpropan-2-one
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1,3-Diphenylpropan-2-one |
| CAS number | 102-04-5 |
| COE number | 11839 |
| JECFA number | 832 |
| Flavouring type | substances |
| FL No. | 07.086 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7593 |
| IUPAC Name | 1,3-diphenylpropan-2-one |
| InChI | InChI=1S/C15H14O/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2 |
| InChI Key | YFKBXYGUSOXJGS-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CC(=O)CC2=CC=CC=C2 |
| Molecular Formula | C15H14O |
| Wikipedia | 1,3-diphenyl-2-propanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 210.276 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 188.0 |
| 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 Y A A A A A A A A A A B Q A A A G g A A A A A A D A S A m A A w A I A A A A C I A q B S A A A C A A A g A A A I i A E A A I g I I D K A F R C A I A A g g A A I i A c I i M 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 | 210.104 |
| Exact Mass | 210.104 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9855 |
| Human Intestinal Absorption | HIA+ | 0.9943 |
| Caco-2 Permeability | Caco2+ | 0.9216 |
| P-glycoprotein Substrate | Non-substrate | 0.7712 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7929 |
| Non-inhibitor | 0.9294 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7692 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6612 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8022 |
| CYP450 2D6 Substrate | Non-substrate | 0.9376 |
| CYP450 3A4 Substrate | Non-substrate | 0.7649 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9042 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7135 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9270 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7255 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9112 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7444 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8615 |
| Non-inhibitor | 0.9073 | |
| AMES Toxicity | Non AMES toxic | 0.9458 |
| Carcinogens | Non-carcinogens | 0.5859 |
| Fish Toxicity | High FHMT | 0.7671 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9935 |
| Honey Bee Toxicity | High HBT | 0.6967 |
| Biodegradation | Not ready biodegradable | 0.5230 |
| Acute Oral Toxicity | III | 0.8081 |
| Carcinogenicity (Three-class) | Non-required | 0.6704 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1941 | LogS |
| Caco-2 Permeability | 1.9351 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9904 | LD50, mol/kg |
| Fish Toxicity | 0.8408 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7702 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Linear 1,3-diarylpropanoids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Linear 1,3-diarylpropanoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Linear 1,3-diarylpropanoid - Benzenoid - Monocyclic benzene moiety - 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 linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together. |
From ClassyFire