[(1R,3R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-yl] acetate

Details

• Internal ID: 062f530e-ab6b-4745-8b42-7df13953be37
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: [(1R,3R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-yl] acetate
• InChI: InChI=1S/C17H23BrO4/c1-4-6-7-8-14-16-10-17(22-14)15(20-11(3)19)9-12(18)13(5-2)21-16/h1,6-7,12-17H,5,8-10H2,2-3H3/b7-6+/t12-,13+,14+,15+,16+,17+/m0/s1
• InChI Key: BIUSEKZVPMEEEN-PDMDIEBTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃BrO₄
• Molecular Weight: 371.30 g/mol
• Exact Mass: 370.07797 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9888	98.88%
Caco-2	+	0.6912	69.12%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Lysosomes	0.4377	43.77%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8806	88.06%
OATP1B3 inhibitior	+	0.9180	91.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6387	63.87%
P-glycoprotein inhibitior	-	0.6931	69.31%
P-glycoprotein substrate	-	0.8369	83.69%
CYP3A4 substrate	+	0.5845	58.45%
CYP2C9 substrate	-	0.8154	81.54%
CYP2D6 substrate	-	0.8675	86.75%
CYP3A4 inhibition	-	0.5625	56.25%
CYP2C9 inhibition	-	0.7556	75.56%
CYP2C19 inhibition	-	0.6128	61.28%
CYP2D6 inhibition	-	0.9083	90.83%
CYP1A2 inhibition	-	0.6855	68.55%
CYP2C8 inhibition	-	0.6874	68.74%
CYP inhibitory promiscuity	+	0.5426	54.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8534	85.34%
Carcinogenicity (trinary)	Danger	0.4533	45.33%
Eye corrosion	-	0.9461	94.61%
Eye irritation	-	0.9740	97.40%
Skin irritation	-	0.7611	76.11%
Skin corrosion	-	0.9284	92.84%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7166	71.66%
Micronuclear	-	0.5767	57.67%
Hepatotoxicity	+	0.6929	69.29%
skin sensitisation	-	0.6893	68.93%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5869	58.69%
Acute Oral Toxicity (c)	III	0.4974	49.74%
Estrogen receptor binding	+	0.7829	78.29%
Androgen receptor binding	-	0.6632	66.32%
Thyroid receptor binding	+	0.5824	58.24%
Glucocorticoid receptor binding	+	0.6536	65.36%
Aromatase binding	-	0.6849	68.49%
PPAR gamma	+	0.5365	53.65%
Honey bee toxicity	-	0.7638	76.38%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5545	55.45%
Fish aquatic toxicity	+	0.9865	98.65%

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	97.54%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.06%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.78%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.62%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.13%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.63%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.10%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	82.53%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.06%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	81.82%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.09%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101282313
• LOTUS: LTS0087453
• wikiData: Q104936804