Methyl Ethyl Ketone

Details

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Internal ID f1d1d477-06eb-455e-95b0-8cafdac05b64
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
IUPAC Name butan-2-one
SMILES (Canonical) CCC(=O)C
SMILES (Isomeric) CCC(=O)C
InChI InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
InChI Key ZWEHNKRNPOVVGH-UHFFFAOYSA-N
Popularity 11,499 references in papers

Physical and Chemical Properties

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Molecular Formula C4H8O
Molecular Weight 72.11 g/mol
Exact Mass 72.057514874 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.99
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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METHYL ETHYL KETONE
Butan-2-one
Butanone
78-93-3
Ethyl methyl ketone
Methylethyl ketone
Meetco
Methyl acetone
Methylethylketone
3-Butanone
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Methyl Ethyl Ketone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9937 99.37%
Caco-2 + 0.7268 72.68%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.5735 57.35%
OATP2B1 inhibitior - 0.8704 87.04%
OATP1B1 inhibitior + 0.9691 96.91%
OATP1B3 inhibitior + 0.9568 95.68%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8838 88.38%
P-glycoprotein inhibitior - 0.9847 98.47%
P-glycoprotein substrate - 0.9877 98.77%
CYP3A4 substrate - 0.8047 80.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7622 76.22%
CYP3A4 inhibition - 0.9732 97.32%
CYP2C9 inhibition - 0.9522 95.22%
CYP2C19 inhibition - 0.9207 92.07%
CYP2D6 inhibition - 0.9392 93.92%
CYP1A2 inhibition - 0.5984 59.84%
CYP2C8 inhibition - 0.9941 99.41%
CYP inhibitory promiscuity - 0.8901 89.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.6582 65.82%
Eye corrosion + 0.9881 98.81%
Eye irritation + 0.9907 99.07%
Skin irritation + 0.7215 72.15%
Skin corrosion - 0.9737 97.37%
Ames mutagenesis - 0.9800 98.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8141 81.41%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation + 0.7983 79.83%
Respiratory toxicity - 1.0000 100.00%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity - 0.9875 98.75%
Nephrotoxicity + 0.5342 53.42%
Acute Oral Toxicity (c) III 0.7942 79.42%
Estrogen receptor binding - 0.9592 95.92%
Androgen receptor binding - 0.9421 94.21%
Thyroid receptor binding - 0.8854 88.54%
Glucocorticoid receptor binding - 0.9305 93.05%
Aromatase binding - 0.8830 88.30%
PPAR gamma - 0.9155 91.55%
Honey bee toxicity - 0.9813 98.13%
Biodegradation + 0.9250 92.50%
Crustacea aquatic toxicity - 0.9200 92.00%
Fish aquatic toxicity - 0.7583 75.83%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3577 P00352 Aldehyde dehydrogenase 1A1 44668.4 nM
Potency
via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.91% 96.09%
CHEMBL2581 P07339 Cathepsin D 84.38% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 84.34% 83.82%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.31% 96.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera
Camellia saluenensis

Cross-Links

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PubChem 6569
NPASS NPC211453
ChEMBL CHEMBL15849