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

Details

• Internal ID: f3dca791-04d9-4a66-8f39-95167acc5b9f
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (3R,5R,6R,8S,11S)-11-bromo-6-(bromomethyl)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane
• InChI: InChI=1S/C15H24Br2O2/c1-13(2)9-7-11-15(4,19-11)12(8-16)18-14(9,3)6-5-10(13)17/h9-12H,5-8H2,1-4H3/t9?,10-,11+,12-,14-,15+/m0/s1
• InChI Key: PDQNHDCJWUTAFX-UXXBMTAMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄Br₂O₂
• Molecular Weight: 396.16 g/mol
• Exact Mass: 396.01226 g/mol
• Topological Polar Surface Area (TPSA): 21.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.29
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	+	0.5970	59.70%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4689	46.89%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9228	92.28%
OATP1B3 inhibitior	+	0.9534	95.34%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8900	89.00%
P-glycoprotein inhibitior	-	0.8781	87.81%
P-glycoprotein substrate	-	0.8762	87.62%
CYP3A4 substrate	+	0.6017	60.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7253	72.53%
CYP3A4 inhibition	-	0.9444	94.44%
CYP2C9 inhibition	-	0.6441	64.41%
CYP2C19 inhibition	-	0.6714	67.14%
CYP2D6 inhibition	-	0.8997	89.97%
CYP1A2 inhibition	-	0.6354	63.54%
CYP2C8 inhibition	-	0.7759	77.59%
CYP inhibitory promiscuity	-	0.8598	85.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7232	72.32%
Carcinogenicity (trinary)	Non-required	0.6267	62.67%
Eye corrosion	-	0.9482	94.82%
Eye irritation	-	0.8320	83.20%
Skin irritation	-	0.7046	70.46%
Skin corrosion	-	0.9247	92.47%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7244	72.44%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.5774	57.74%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.7724	77.24%
Acute Oral Toxicity (c)	III	0.5441	54.41%
Estrogen receptor binding	+	0.6947	69.47%
Androgen receptor binding	-	0.4915	49.15%
Thyroid receptor binding	+	0.6846	68.46%
Glucocorticoid receptor binding	+	0.7080	70.80%
Aromatase binding	+	0.5776	57.76%
PPAR gamma	-	0.5195	51.95%
Honey bee toxicity	-	0.7584	75.84%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9368	93.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.22%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.06%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.63%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.64%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.70%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	86.84%	95.38%
CHEMBL221	P23219	Cyclooxygenase-1	85.12%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.37%	100.00%
CHEMBL238	Q01959	Dopamine transporter	83.05%	95.88%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	81.23%	88.81%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.88%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.69%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.54%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162852818
• LOTUS: LTS0011691
• wikiData: Q105206688