Pentabromopropen-2-yl dibromoacetate

Details

• Internal ID: 4fed341f-5f27-4c0c-9d14-524994ba4c87
• 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-dibromoacetate
• SMILES (Canonical): C(C(=O)OC(=C(Br)Br)C(Br)(Br)Br)(Br)Br
• SMILES (Isomeric): C(C(=O)OC(=C(Br)Br)C(Br)(Br)Br)(Br)Br
• InChI: InChI=1S/C5HBr7O2/c6-2(7)1(5(10,11)12)14-4(13)3(8)9/h3H
• InChI Key: YVYFZWLNZNINHT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅HBr₇O₂
• Molecular Weight: 652.40 g/mol
• Exact Mass: 651.41987 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.44
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.5731	57.31%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7480	74.80%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9483	94.83%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8842	88.42%
P-glycoprotein inhibitior	-	0.9546	95.46%
P-glycoprotein substrate	-	0.9831	98.31%
CYP3A4 substrate	-	0.6389	63.89%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8576	85.76%
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	-	0.9176	91.76%
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	+	0.9566	95.66%
Skin irritation	-	0.5311	53.11%
Skin corrosion	-	0.8636	86.36%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6623	66.23%
Micronuclear	-	0.6426	64.26%
Hepatotoxicity	+	0.7178	71.78%
skin sensitisation	+	0.8176	81.76%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.6425	64.25%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.5569	55.69%
Acute Oral Toxicity (c)	II	0.5159	51.59%
Estrogen receptor binding	-	0.5500	55.00%
Androgen receptor binding	-	0.8261	82.61%
Thyroid receptor binding	-	0.6398	63.98%
Glucocorticoid receptor binding	-	0.6249	62.49%
Aromatase binding	-	0.7442	74.42%
PPAR gamma	+	0.6262	62.62%
Honey bee toxicity	-	0.6474	64.74%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8987	89.87%

Targets

Proven Targets:

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	89.33%	96.09%
CHEMBL2039	P27338	Monoamine oxidase B	84.16%	92.51%

Plants that contains it

• Ainsliaea dissecta
• Platycarphella carlinoides
• Pulicaria dysenterica
• Uncaria homomalla

Cross-Links

• PubChem: 14826178
• NPASS: NPC273796
• LOTUS: LTS0077921
• wikiData: Q105366289