Acetone

Details

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Internal ID facb42d0-b904-484b-8439-c94252a4838f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
IUPAC Name propan-2-one
SMILES (Canonical) CC(=O)C
SMILES (Isomeric) CC(=O)C
InChI InChI=1S/C3H6O/c1-3(2)4/h1-2H3
InChI Key CSCPPACGZOOCGX-UHFFFAOYSA-N
Popularity 178,477 references in papers

Physical and Chemical Properties

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Molecular Formula C3H6O
Molecular Weight 58.08 g/mol
Exact Mass 58.041864811 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.60
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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2-propanone
67-64-1
propanone
Dimethyl ketone
propan-2-one
Pyroacetic ether
Methyl ketone
Dimethylformaldehyde
beta-Ketopropane
Dimethylketal
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Acetone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9935 99.35%
Caco-2 - 0.5289 52.89%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6207 62.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9742 97.42%
OATP1B3 inhibitior + 0.9679 96.79%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9170 91.70%
P-glycoprotein inhibitior - 0.9840 98.40%
P-glycoprotein substrate - 0.9965 99.65%
CYP3A4 substrate - 0.8190 81.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8178 81.78%
CYP3A4 inhibition - 0.9847 98.47%
CYP2C9 inhibition - 0.9596 95.96%
CYP2C19 inhibition - 0.9477 94.77%
CYP2D6 inhibition - 0.9614 96.14%
CYP1A2 inhibition - 0.8238 82.38%
CYP2C8 inhibition - 0.9990 99.90%
CYP inhibitory promiscuity - 0.9238 92.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.6083 60.83%
Carcinogenicity (trinary) Non-required 0.7274 72.74%
Eye corrosion + 1.0000 100.00%
Eye irritation + 0.9936 99.36%
Skin irritation + 0.8237 82.37%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.9600 96.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8176 81.76%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.8500 85.00%
skin sensitisation + 0.5635 56.35%
Respiratory toxicity - 0.9444 94.44%
Reproductive toxicity - 0.9111 91.11%
Mitochondrial toxicity - 0.9250 92.50%
Nephrotoxicity + 0.7294 72.94%
Acute Oral Toxicity (c) III 0.6238 62.38%
Estrogen receptor binding - 0.9638 96.38%
Androgen receptor binding - 0.9514 95.14%
Thyroid receptor binding - 0.8830 88.30%
Glucocorticoid receptor binding - 0.9222 92.22%
Aromatase binding - 0.9181 91.81%
PPAR gamma - 0.9248 92.48%
Honey bee toxicity - 0.9572 95.72%
Biodegradation + 0.9750 97.50%
Crustacea aquatic toxicity - 0.9700 97.00%
Fish aquatic toxicity - 0.7702 77.02%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1293235 P02545 Prelamin-A/C 100 nM
100 nM
Potency
Potency
via CMAUP
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.33% 96.09%

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.
Allium sativum
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera
Artemisia argyi
Artemisia montana
Artemisia princeps
Capsicum annuum
Humulus lupulus
Sagittaria sagittifolia
Zingiber officinale

Cross-Links

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PubChem 180
NPASS NPC200333
ChEMBL CHEMBL14253