Acetoxyacetone

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	8edee344-ad45-43a2-8690-f6ea88e7c9f4
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-acyloxy carbonyl compounds > Alpha-acyloxy ketones
IUPAC Name	2-oxopropyl acetate
SMILES (Canonical)	CC(=O)COC(=O)C
SMILES (Isomeric)	CC(=O)COC(=O)C
InChI	InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3
InChI Key	DBERHVIZRVGDFO-UHFFFAOYSA-N
Popularity	73 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅H₈O₃
Molecular Weight	116.11 g/mol
Exact Mass	116.047344113 g/mol
Topological Polar Surface Area (TPSA)	43.40 Å²
XlogP	-0.10
Atomic LogP (AlogP)	0.14
H-Bond Acceptor	3
H-Bond Donor	0
Rotatable Bonds	2

Synonyms

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2-Oxopropyl acetate

592-20-1

Acetonyl acetate

Acetol acetate

Acetoxypropanone

Acetylmethyl acetate

O-Acetylacetol

1-Acetoxyacetone

2-Propanone, 1-(acetyloxy)-

1-Acetoxy-2-propanone

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9847	98.47%
Caco-2	+	0.5494	54.94%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8934	89.34%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.9709	97.09%
OATP1B3 inhibitior	+	0.9522	95.22%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9058	90.58%
P-glycoprotein inhibitior	-	0.9714	97.14%
P-glycoprotein substrate	-	0.9893	98.93%
CYP3A4 substrate	-	0.7171	71.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8779	87.79%
CYP3A4 inhibition	-	0.9620	96.20%
CYP2C9 inhibition	-	0.9007	90.07%
CYP2C19 inhibition	-	0.9174	91.74%
CYP2D6 inhibition	-	0.9540	95.40%
CYP1A2 inhibition	-	0.7597	75.97%
CYP2C8 inhibition	-	0.9881	98.81%
CYP inhibitory promiscuity	-	0.9176	91.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5550	55.50%
Carcinogenicity (trinary)	Non-required	0.6844	68.44%
Eye corrosion	+	0.9680	96.80%
Eye irritation	+	0.9739	97.39%
Skin irritation	-	0.5444	54.44%
Skin corrosion	-	0.9111	91.11%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8140	81.40%
Micronuclear	-	0.8326	83.26%
Hepatotoxicity	+	0.5526	55.26%
skin sensitisation	+	0.6937	69.37%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6855	68.55%
Acute Oral Toxicity (c)	IV	0.6639	66.39%
Estrogen receptor binding	-	0.9382	93.82%
Androgen receptor binding	-	0.9396	93.96%
Thyroid receptor binding	-	0.9468	94.68%
Glucocorticoid receptor binding	-	0.9694	96.94%
Aromatase binding	-	0.8516	85.16%
PPAR gamma	-	0.9151	91.51%
Honey bee toxicity	-	0.9366	93.66%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.6805	68.05%

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
CHEMBL4040	P28482	MAP kinase ERK2	94.20%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.30%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.99%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.97%	99.17%

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.