4-Bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one

Details

• Internal ID: ab54ee5c-8fb5-4647-9e23-0f31edd4c3d7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 4-bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one
• InChI: InChI=1S/C10H13Br3O3/c1-3-4-5-6-7(11)10(15-2,9(12)13)16-8(6)14/h9H,3-5H2,1-2H3
• InChI Key: XZEZVRZGEWQEOF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃Br₃O₃
• Molecular Weight: 420.92 g/mol
• Exact Mass: 419.83943 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.7923	79.23%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5202	52.02%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.8895	88.95%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9374	93.74%
P-glycoprotein inhibitior	-	0.8937	89.37%
P-glycoprotein substrate	-	0.8970	89.70%
CYP3A4 substrate	+	0.5103	51.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8597	85.97%
CYP3A4 inhibition	-	0.8121	81.21%
CYP2C9 inhibition	-	0.6652	66.52%
CYP2C19 inhibition	-	0.6048	60.48%
CYP2D6 inhibition	-	0.8818	88.18%
CYP1A2 inhibition	-	0.6260	62.60%
CYP2C8 inhibition	-	0.7674	76.74%
CYP inhibitory promiscuity	+	0.5905	59.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7947	79.47%
Carcinogenicity (trinary)	Non-required	0.4270	42.70%
Eye corrosion	-	0.9089	90.89%
Eye irritation	-	0.6170	61.70%
Skin irritation	-	0.6527	65.27%
Skin corrosion	-	0.9094	90.94%
Ames mutagenesis	+	0.5036	50.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.7110	71.10%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6526	65.26%
skin sensitisation	-	0.6655	66.55%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.7654	76.54%
Acute Oral Toxicity (c)	III	0.5972	59.72%
Estrogen receptor binding	+	0.5336	53.36%
Androgen receptor binding	-	0.5862	58.62%
Thyroid receptor binding	-	0.5561	55.61%
Glucocorticoid receptor binding	-	0.5963	59.63%
Aromatase binding	-	0.8797	87.97%
PPAR gamma	+	0.5431	54.31%
Honey bee toxicity	-	0.9188	91.88%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9768	97.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.76%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.86%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	91.32%	89.63%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.15%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.35%	96.09%
CHEMBL4072	P07858	Cathepsin B	89.97%	93.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.31%	86.33%
CHEMBL240	Q12809	HERG	87.48%	89.76%
CHEMBL3401	O75469	Pregnane X receptor	86.81%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.74%	95.56%
CHEMBL299	P17252	Protein kinase C alpha	85.77%	98.03%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.60%	85.94%
CHEMBL1907	P15144	Aminopeptidase N	83.57%	93.31%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.11%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.88%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.13%	94.00%
CHEMBL2885	P07451	Carbonic anhydrase III	81.09%	87.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44583890
• LOTUS: LTS0042441
• wikiData: Q105344886