Bromoacetone

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	094318d1-3beb-4273-b87d-2b1b15993185
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-haloketones
IUPAC Name	1-bromopropan-2-one
SMILES (Canonical)	CC(=O)CBr
SMILES (Isomeric)	CC(=O)CBr
InChI	InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3
InChI Key	VQFAIAKCILWQPZ-UHFFFAOYSA-N
Popularity	551 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃H₅BrO
Molecular Weight	136.98 g/mol
Exact Mass	135.95238 g/mol
Topological Polar Surface Area (TPSA)	17.10 Å²
XlogP	0.70
Atomic LogP (AlogP)	0.97
H-Bond Acceptor	1
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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598-31-2

1-bromopropan-2-one

1-Bromo-2-propanone

Monobromoacetone

bromopropanone

Acetonyl bromide

1-Bromoacetone

Martonite

2-Propanone, 1-bromo-

Bromo-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	+	0.9926	99.26%
Caco-2	+	0.5846	58.46%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6569	65.69%
OATP2B1 inhibitior	-	0.8702	87.02%
OATP1B1 inhibitior	+	0.9609	96.09%
OATP1B3 inhibitior	+	0.9579	95.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9106	91.06%
P-glycoprotein inhibitior	-	0.9833	98.33%
P-glycoprotein substrate	-	0.9867	98.67%
CYP3A4 substrate	-	0.7686	76.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8036	80.36%
CYP3A4 inhibition	-	0.9407	94.07%
CYP2C9 inhibition	-	0.9295	92.95%
CYP2C19 inhibition	-	0.8610	86.10%
CYP2D6 inhibition	-	0.9407	94.07%
CYP1A2 inhibition	+	0.5120	51.20%
CYP2C8 inhibition	-	0.9958	99.58%
CYP inhibitory promiscuity	-	0.9126	91.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6807	68.07%
Carcinogenicity (trinary)	Non-required	0.5529	55.29%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9847	98.47%
Skin irritation	+	0.8623	86.23%
Skin corrosion	+	0.9288	92.88%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8257	82.57%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.7428	74.28%
skin sensitisation	+	0.5154	51.54%
Respiratory toxicity	-	0.9556	95.56%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.6492	64.92%
Acute Oral Toxicity (c)	II	0.5434	54.34%
Estrogen receptor binding	-	0.9661	96.61%
Androgen receptor binding	-	0.9505	95.05%
Thyroid receptor binding	-	0.9082	90.82%
Glucocorticoid receptor binding	-	0.9275	92.75%
Aromatase binding	-	0.9111	91.11%
PPAR gamma	-	0.8904	89.04%
Honey bee toxicity	-	0.9648	96.48%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.7220	72.20%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	1100 nM	EC50	PMID: 20356305

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	81.26%	98.95%

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.

Ainsliaea dissecta

Platycarphella carlinoides

Pulicaria dysenterica

Uncaria homomalla