4-(P-TOLYL)-2-BUTANONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-(P-TOLYL)-2-BUTANONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7774-79-0 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5463908 |
| IUPAC Name | 4-(4-methylphenyl)butan-2-one |
| InChI | InChI=1S/C11H14O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-4,6-7H,5,8H2,1-2H3 |
| InChI Key | BUIRDOGDCJQFDA-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(C=C1)CCC(=O)C |
| Molecular Formula | C11H14O |
| Wikipedia | 4-(p-tolyl)-2-butanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 162.232 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 143.0 |
| 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 g A A A I i A E A A I g I I D K A E R C A I A A g g A A I i A c I i M C O Q A A A A A A A A A C 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 | 162.104 |
| Exact Mass | 162.104 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| 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 | 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+ | 0.9884 |
| Human Intestinal Absorption | HIA+ | 0.9958 |
| Caco-2 Permeability | Caco2+ | 0.9261 |
| P-glycoprotein Substrate | Non-substrate | 0.6624 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8975 |
| Non-inhibitor | 0.9382 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7959 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5876 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7971 |
| CYP450 2D6 Substrate | Non-substrate | 0.8052 |
| CYP450 3A4 Substrate | Non-substrate | 0.6473 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7218 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9605 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9288 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8882 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9341 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8264 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8176 |
| Non-inhibitor | 0.9104 | |
| AMES Toxicity | Non AMES toxic | 0.9582 |
| Carcinogens | Non-carcinogens | 0.6537 |
| Fish Toxicity | High FHMT | 0.7362 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8619 |
| Honey Bee Toxicity | High HBT | 0.6652 |
| Biodegradation | Ready biodegradable | 0.7604 |
| Acute Oral Toxicity | III | 0.9021 |
| Carcinogenicity (Three-class) | Non-required | 0.7287 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5058 | LogS |
| Caco-2 Permeability | 2.0524 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6446 | LD50, mol/kg |
| Fish Toxicity | 1.2863 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3484 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Toluenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Toluenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Toluene - 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 toluenes. These are compounds containing a benzene ring which bears a methane group. |
From ClassyFire