3-Methyl-2-butanone

Details

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Internal ID cb6c9961-cf7c-4739-9345-fb9a6c8630bd
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
IUPAC Name 3-methylbutan-2-one
SMILES (Canonical) CC(C)C(=O)C
SMILES (Isomeric) CC(C)C(=O)C
InChI InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
InChI Key SYBYTAAJFKOIEJ-UHFFFAOYSA-N
Popularity 645 references in papers

Physical and Chemical Properties

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Molecular Formula C5H10O
Molecular Weight 86.13 g/mol
Exact Mass 86.073164938 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.23
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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563-80-4
3-Methylbutan-2-one
Methyl isopropyl ketone
Isopropyl methyl ketone
2-Acetylpropane
2-Butanone, 3-methyl-
Methyl butanone-2
MIPK
3-Methylbutanone
Ketone, isopropyl methyl
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 3-Methyl-2-butanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9930 99.30%
Caco-2 - 0.6931 69.31%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6093 60.93%
OATP2B1 inhibitior - 0.8690 86.90%
OATP1B1 inhibitior + 0.9711 97.11%
OATP1B3 inhibitior + 0.9660 96.60%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.8982 89.82%
P-glycoprotein inhibitior - 0.9854 98.54%
P-glycoprotein substrate - 0.9929 99.29%
CYP3A4 substrate - 0.8078 80.78%
CYP2C9 substrate - 0.8245 82.45%
CYP2D6 substrate - 0.8049 80.49%
CYP3A4 inhibition - 0.9790 97.90%
CYP2C9 inhibition - 0.9611 96.11%
CYP2C19 inhibition - 0.9528 95.28%
CYP2D6 inhibition - 0.9591 95.91%
CYP1A2 inhibition - 0.8316 83.16%
CYP2C8 inhibition - 0.9993 99.93%
CYP inhibitory promiscuity - 0.9057 90.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5883 58.83%
Carcinogenicity (trinary) Non-required 0.6565 65.65%
Eye corrosion + 0.9973 99.73%
Eye irritation + 0.9924 99.24%
Skin irritation + 0.8035 80.35%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7568 75.68%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.7875 78.75%
skin sensitisation + 0.5202 52.02%
Respiratory toxicity - 0.9889 98.89%
Reproductive toxicity - 1.0000 100.00%
Mitochondrial toxicity - 0.9000 90.00%
Nephrotoxicity + 0.6826 68.26%
Acute Oral Toxicity (c) III 0.7992 79.92%
Estrogen receptor binding - 0.9412 94.12%
Androgen receptor binding - 0.8479 84.79%
Thyroid receptor binding - 0.8689 86.89%
Glucocorticoid receptor binding - 0.9131 91.31%
Aromatase binding - 0.8772 87.72%
PPAR gamma - 0.9360 93.60%
Honey bee toxicity - 0.9227 92.27%
Biodegradation + 0.9750 97.50%
Crustacea aquatic toxicity - 0.9500 95.00%
Fish aquatic toxicity - 0.7594 75.94%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.98% 96.09%
CHEMBL2581 P07339 Cathepsin D 86.77% 98.95%

Cross-Links

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PubChem 11251
NPASS NPC83723
LOTUS LTS0193450
wikiData Q2747560