(1S,3R,4S,6S,7S,9R)-4,6-dibromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decane

Details

• Internal ID: 22b22138-5b7f-4479-8850-2f56f0bd6024
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (1S,3R,4S,6S,7S,9R)-4,6-dibromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decane
• InChI: InChI=1S/C15H20Br2O2/c1-3-5-6-7-13-15-9-14(19-13)11(17)8-10(16)12(4-2)18-15/h1,5-6,10-15H,4,7-9H2,2H3/b6-5+/t10-,11-,12+,13+,14-,15-/m0/s1
• InChI Key: DPWYAIMGBFGBCG-FKYAUMJASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀Br₂O₂
• Molecular Weight: 392.13 g/mol
• Exact Mass: 391.98096 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.82
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.6475	64.75%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4055	40.55%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8882	88.82%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8568	85.68%
P-glycoprotein inhibitior	-	0.8594	85.94%
P-glycoprotein substrate	-	0.8695	86.95%
CYP3A4 substrate	-	0.5196	51.96%
CYP2C9 substrate	+	0.6070	60.70%
CYP2D6 substrate	-	0.8014	80.14%
CYP3A4 inhibition	-	0.8958	89.58%
CYP2C9 inhibition	-	0.6563	65.63%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.9030	90.30%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.7641	76.41%
CYP inhibitory promiscuity	+	0.6944	69.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7152	71.52%
Carcinogenicity (trinary)	Danger	0.4290	42.90%
Eye corrosion	-	0.9167	91.67%
Eye irritation	-	0.9776	97.76%
Skin irritation	-	0.6346	63.46%
Skin corrosion	-	0.8596	85.96%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4551	45.51%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6679	66.79%
skin sensitisation	-	0.5968	59.68%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5562	55.62%
Acute Oral Toxicity (c)	III	0.5451	54.51%
Estrogen receptor binding	+	0.6366	63.66%
Androgen receptor binding	-	0.6228	62.28%
Thyroid receptor binding	+	0.5518	55.18%
Glucocorticoid receptor binding	+	0.6155	61.55%
Aromatase binding	-	0.6494	64.94%
PPAR gamma	-	0.4950	49.50%
Honey bee toxicity	-	0.8441	84.41%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9219	92.19%

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	92.42%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	91.89%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.48%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.10%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.85%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	88.74%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.11%	96.61%
CHEMBL2039	P27338	Monoamine oxidase B	85.10%	92.51%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.81%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	83.29%	94.73%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.71%	96.38%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	81.51%	94.55%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163078890
• LOTUS: LTS0124215
• wikiData: Q104986757