2,4-PENTANEDIONE
General Information
| Mainterm | 2,4-PENTANEDIONE |
| CAS Reg.No.(or other ID) | 123-54-6 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31261 |
| IUPAC Name | pentane-2,4-dione |
| InChI | InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 |
| InChI Key | YRKCREAYFQTBPV-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CC(=O)C |
| Molecular Formula | C5H8O2 |
| Wikipedia | acetylacetone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 100.117 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 82.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A g A A C A A A A A A A I A I A Q A A A A A A A A A A A A A A E A A A A A A B I 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 A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 34.1 |
| Monoisotopic Mass | 100.052 |
| Exact Mass | 100.052 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9927 |
| Human Intestinal Absorption | HIA+ | 0.9926 |
| Caco-2 Permeability | Caco2+ | 0.7030 |
| P-glycoprotein Substrate | Non-substrate | 0.8210 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7981 |
| Non-inhibitor | 0.8816 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9238 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7453 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8591 |
| CYP450 2D6 Substrate | Non-substrate | 0.8892 |
| CYP450 3A4 Substrate | Non-substrate | 0.7275 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7923 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9354 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9167 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8739 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9262 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9358 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9060 |
| Non-inhibitor | 0.9713 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.7418 |
| Fish Toxicity | Low FHMT | 0.7563 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8513 |
| Honey Bee Toxicity | High HBT | 0.7340 |
| Biodegradation | Ready biodegradable | 0.9232 |
| Acute Oral Toxicity | II | 0.7434 |
| Carcinogenicity (Three-class) | Non-required | 0.6960 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1572 | LogS |
| Caco-2 Permeability | 1.2635 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1658 | LD50, mol/kg |
| Fish Toxicity | 2.0053 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3948 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | 1,3-dicarbonyl compounds |
| Direct Parent | Beta-diketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | 1,3-diketone - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. |
From ClassyFire