3-METHYL-3-BUTEN-2-ONE
General Information
| Mainterm | 3-METHYL-3-BUTEN-2-ONE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 814-78-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 13143 |
| IUPAC Name | 3-methylbut-3-en-2-one |
| InChI | InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3 |
| InChI Key | ZGHFDIIVVIFNPS-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C(=O)C |
| Molecular Formula | C5H8O |
| Wikipedia | methyl isopropenyl ketone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 84.118 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 81.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 G g A A A A A A D A S A g A A C A A A A A A C I A o B S A A A A A A A g A A A A A A E A A E g A A A A A A Q A A A A A A A A A A A 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 = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 84.058 |
| Exact Mass | 84.058 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9377 |
| Human Intestinal Absorption | HIA+ | 0.9911 |
| Caco-2 Permeability | Caco2+ | 0.7552 |
| P-glycoprotein Substrate | Non-substrate | 0.7431 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7361 |
| Non-inhibitor | 0.9533 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8906 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4640 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8758 |
| CYP450 2D6 Substrate | Non-substrate | 0.9192 |
| CYP450 3A4 Substrate | Non-substrate | 0.6610 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8056 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9380 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9363 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7563 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9047 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7298 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9048 |
| Non-inhibitor | 0.9598 | |
| AMES Toxicity | Non AMES toxic | 0.7544 |
| Carcinogens | Carcinogens | 0.6962 |
| Fish Toxicity | High FHMT | 0.6355 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6657 |
| Honey Bee Toxicity | High HBT | 0.8755 |
| Biodegradation | Ready biodegradable | 0.8403 |
| Acute Oral Toxicity | II | 0.7376 |
| Carcinogenicity (Three-class) | Non-required | 0.6384 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5804 | LogS |
| Caco-2 Permeability | 1.6476 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4526 | LD50, mol/kg |
| Fish Toxicity | 1.3842 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0305 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones |
| Direct Parent | Alpha-branched alpha,beta-unsaturated ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-branched alpha,beta-unsaturated-ketone - Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. |
From ClassyFire