(1S,2R,4R,6R,8R,10S,12S)-12-bromo-1,8,13,13-tetramethyl-5,9,14-trioxatetracyclo[8.4.0.02,6.04,8]tetradecane

Details

• Internal ID: 08be9d01-5183-4e2a-acbf-1c21a1014b11
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,2R,4R,6R,8R,10S,12S)-12-bromo-1,8,13,13-tetramethyl-5,9,14-trioxatetracyclo[8.4.0.02,6.04,8]tetradecane
• InChI: InChI=1S/C15H23BrO3/c1-13(2)10(16)6-12-15(4,19-13)8-5-11-14(3,18-12)7-9(8)17-11/h8-12H,5-7H2,1-4H3/t8-,9-,10+,11-,12+,14-,15+/m1/s1
• InChI Key: FWEJHCOQUTYHDL-CGBWJDLASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃BrO₃
• Molecular Weight: 331.24 g/mol
• Exact Mass: 330.08306 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 3
• 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	+	0.9916	99.16%
Caco-2	+	0.7227	72.27%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5063	50.63%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9144	91.44%
OATP1B3 inhibitior	+	0.9552	95.52%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9455	94.55%
P-glycoprotein inhibitior	-	0.8591	85.91%
P-glycoprotein substrate	-	0.8424	84.24%
CYP3A4 substrate	+	0.5961	59.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7271	72.71%
CYP3A4 inhibition	-	0.9371	93.71%
CYP2C9 inhibition	-	0.6325	63.25%
CYP2C19 inhibition	-	0.6886	68.86%
CYP2D6 inhibition	-	0.9040	90.40%
CYP1A2 inhibition	-	0.7338	73.38%
CYP2C8 inhibition	-	0.8526	85.26%
CYP inhibitory promiscuity	-	0.6524	65.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7310	73.10%
Carcinogenicity (trinary)	Non-required	0.5645	56.45%
Eye corrosion	-	0.9772	97.72%
Eye irritation	-	0.8359	83.59%
Skin irritation	-	0.7549	75.49%
Skin corrosion	-	0.9221	92.21%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5613	56.13%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5574	55.74%
skin sensitisation	-	0.7121	71.21%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.8331	83.31%
Acute Oral Toxicity (c)	III	0.4386	43.86%
Estrogen receptor binding	+	0.6260	62.60%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.7694	76.94%
Glucocorticoid receptor binding	+	0.6460	64.60%
Aromatase binding	+	0.5892	58.92%
PPAR gamma	+	0.6695	66.95%
Honey bee toxicity	-	0.7507	75.07%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.71%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.04%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.65%	97.09%
CHEMBL1871	P10275	Androgen Receptor	86.83%	96.43%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.28%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.94%	100.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	84.90%	98.99%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.04%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	82.72%	92.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.36%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.98%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162842953
• LOTUS: LTS0029362
• wikiData: Q105003191