(3R,5R,8S,11S)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane

Details

• Internal ID: 92a1f7f4-3c7a-41b1-b53a-ba1bc72e6f6c
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (3R,5R,8S,11S)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane
• InChI: InChI=1S/C15H22Br2O2/c1-13(2)9-7-11-15(4,19-11)12(8-16)18-14(9,3)6-5-10(13)17/h8-11H,5-7H2,1-4H3/t9?,10-,11+,14-,15+/m0/s1
• InChI Key: JHYKYQBUFLQJDA-OAVOCZAFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂Br₂O₂
• Molecular Weight: 394.14 g/mol
• Exact Mass: 393.99661 g/mol
• Topological Polar Surface Area (TPSA): 21.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.76
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.7364	73.64%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.4923	49.23%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9103	91.03%
OATP1B3 inhibitior	+	0.9553	95.53%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7104	71.04%
P-glycoprotein inhibitior	-	0.9253	92.53%
P-glycoprotein substrate	-	0.8865	88.65%
CYP3A4 substrate	+	0.6223	62.23%
CYP2C9 substrate	-	0.8061	80.61%
CYP2D6 substrate	-	0.7699	76.99%
CYP3A4 inhibition	-	0.9350	93.50%
CYP2C9 inhibition	-	0.6335	63.35%
CYP2C19 inhibition	-	0.6526	65.26%
CYP2D6 inhibition	-	0.9134	91.34%
CYP1A2 inhibition	-	0.5465	54.65%
CYP2C8 inhibition	-	0.7148	71.48%
CYP inhibitory promiscuity	-	0.7704	77.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6932	69.32%
Carcinogenicity (trinary)	Non-required	0.6000	60.00%
Eye corrosion	-	0.9672	96.72%
Eye irritation	-	0.9007	90.07%
Skin irritation	-	0.6441	64.41%
Skin corrosion	-	0.9347	93.47%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5809	58.09%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.5732	57.32%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.7420	74.20%
Acute Oral Toxicity (c)	III	0.5528	55.28%
Estrogen receptor binding	-	0.5568	55.68%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5851	58.51%
Glucocorticoid receptor binding	+	0.6656	66.56%
Aromatase binding	+	0.5685	56.85%
PPAR gamma	-	0.5755	57.55%
Honey bee toxicity	-	0.8017	80.17%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7800	78.00%
Fish aquatic toxicity	+	0.9778	97.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	96.32%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.07%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.36%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.64%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	87.59%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.60%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.93%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.08%	97.14%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.03%	90.24%
CHEMBL259	P32245	Melanocortin receptor 4	82.78%	95.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.04%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.62%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.59%	89.00%
CHEMBL238	Q01959	Dopamine transporter	80.51%	95.88%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.13%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163188241
• LOTUS: LTS0103331
• wikiData: Q105128750