[(1R)-1-[4-bromo-5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] acetate

Details

• Internal ID: 39e43459-a8ef-413e-9394-8305e086da23
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: [(1R)-1-[4-bromo-5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] acetate
• InChI: InChI=1S/C11H11Br3O4/c1-3-4-6(17-5(2)15)7-8(12)9(10(13)14)18-11(7)16/h6H,3-4H2,1-2H3/t6-/m1/s1
• InChI Key: GKLOGZLMFMQARH-ZCFIWIBFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₁Br₃O₄
• Molecular Weight: 446.91 g/mol
• Exact Mass: 445.81870 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.88
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• SCHEMBL14111270
• BDBM50478845

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9854	98.54%
Caco-2	+	0.6443	64.43%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5358	53.58%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.8814	88.14%
OATP1B3 inhibitior	+	0.9360	93.60%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8464	84.64%
P-glycoprotein inhibitior	-	0.8758	87.58%
P-glycoprotein substrate	-	0.8700	87.00%
CYP3A4 substrate	-	0.5070	50.70%
CYP2C9 substrate	+	0.6068	60.68%
CYP2D6 substrate	-	0.8807	88.07%
CYP3A4 inhibition	-	0.5857	58.57%
CYP2C9 inhibition	-	0.6687	66.87%
CYP2C19 inhibition	-	0.5538	55.38%
CYP2D6 inhibition	-	0.8936	89.36%
CYP1A2 inhibition	-	0.6898	68.98%
CYP2C8 inhibition	-	0.9012	90.12%
CYP inhibitory promiscuity	-	0.5367	53.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8690	86.90%
Carcinogenicity (trinary)	Non-required	0.4075	40.75%
Eye corrosion	-	0.9363	93.63%
Eye irritation	+	0.8508	85.08%
Skin irritation	-	0.6708	67.08%
Skin corrosion	-	0.8845	88.45%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6239	62.39%
Micronuclear	-	0.7926	79.26%
Hepatotoxicity	+	0.5559	55.59%
skin sensitisation	-	0.7798	77.98%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.7205	72.05%
Acute Oral Toxicity (c)	III	0.6383	63.83%
Estrogen receptor binding	+	0.8804	88.04%
Androgen receptor binding	-	0.4833	48.33%
Thyroid receptor binding	+	0.5695	56.95%
Glucocorticoid receptor binding	+	0.7180	71.80%
Aromatase binding	-	0.6524	65.24%
PPAR gamma	+	0.6410	64.10%
Honey bee toxicity	-	0.9352	93.52%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9817	98.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.53%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.73%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.06%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.89%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	88.83%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.51%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.58%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.52%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.36%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.11%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.61%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.89%	93.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.50%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21729105
• LOTUS: LTS0049055
• wikiData: Q105010134