Pentabromopropen-2-yl tribromoacetate

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	d3444c67-5bba-4d3a-9f44-5301bf6f93b2
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Enol esters
IUPAC Name	1,1,3,3,3-pentabromoprop-1-en-2-yl 2,2,2-tribromoacetate
SMILES (Canonical)	C(=C(Br)Br)(C(Br)(Br)Br)OC(=O)C(Br)(Br)Br
SMILES (Isomeric)	C(=C(Br)Br)(C(Br)(Br)Br)OC(=O)C(Br)(Br)Br
InChI	InChI=1S/C5Br8O2/c6-2(7)1(4(8,9)10)15-3(14)5(11,12)13
InChI Key	HGOSEIXXQFRXAF-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₅Br₈O₂
Molecular Weight	731.30 g/mol
Exact Mass	731.32833 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	6.30
Atomic LogP (AlogP)	6.17
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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pentabromopropen-2-yl tribromoacetate

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	+	0.9938	99.38%
Caco-2	+	0.6538	65.38%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7480	74.80%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.9527	95.27%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9101	91.01%
P-glycoprotein inhibitior	-	0.9489	94.89%
P-glycoprotein substrate	-	0.9873	98.73%
CYP3A4 substrate	-	0.6709	67.09%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8289	82.89%
CYP3A4 inhibition	-	0.8960	89.60%
CYP2C9 inhibition	-	0.7937	79.37%
CYP2C19 inhibition	-	0.6182	61.82%
CYP2D6 inhibition	-	0.9312	93.12%
CYP1A2 inhibition	-	0.6377	63.77%
CYP2C8 inhibition	-	0.8968	89.68%
CYP inhibitory promiscuity	-	0.8122	81.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6879	68.79%
Carcinogenicity (trinary)	Warning	0.4550	45.50%
Eye corrosion	+	0.8960	89.60%
Eye irritation	+	0.9146	91.46%
Skin irritation	-	0.5311	53.11%
Skin corrosion	-	0.8636	86.36%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6862	68.62%
Micronuclear	-	0.6426	64.26%
Hepatotoxicity	+	0.7428	74.28%
skin sensitisation	+	0.8176	81.76%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.6425	64.25%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.4901	49.01%
Acute Oral Toxicity (c)	II	0.5159	51.59%
Estrogen receptor binding	+	0.6468	64.68%
Androgen receptor binding	-	0.8157	81.57%
Thyroid receptor binding	-	0.6645	66.45%
Glucocorticoid receptor binding	-	0.6487	64.87%
Aromatase binding	-	0.7047	70.47%
PPAR gamma	+	0.6449	64.49%
Honey bee toxicity	-	0.7359	73.59%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8987	89.87%

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	85.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.19%	91.11%

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