5-Bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol

Details

• Internal ID: 1795e74f-fffc-46df-ad4c-e8e67be75068
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol
• InChI: InChI=1S/C15H25BrO3/c1-13(2)10(16)8-12-15(4,19-13)9-5-6-14(3,18-12)11(17)7-9/h9-12,17H,5-8H2,1-4H3
• InChI Key: IFRYZAZPOYZDBK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₅BrO₃
• Molecular Weight: 333.26 g/mol
• Exact Mass: 332.09871 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	+	0.7181	71.81%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4909	49.09%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9373	93.73%
OATP1B3 inhibitior	+	0.9319	93.19%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9476	94.76%
P-glycoprotein inhibitior	-	0.9220	92.20%
P-glycoprotein substrate	-	0.8643	86.43%
CYP3A4 substrate	+	0.6143	61.43%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.7048	70.48%
CYP3A4 inhibition	-	0.9241	92.41%
CYP2C9 inhibition	-	0.7675	76.75%
CYP2C19 inhibition	-	0.8138	81.38%
CYP2D6 inhibition	-	0.9234	92.34%
CYP1A2 inhibition	-	0.8281	82.81%
CYP2C8 inhibition	-	0.8968	89.68%
CYP inhibitory promiscuity	-	0.9531	95.31%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8848	88.48%
Carcinogenicity (trinary)	Non-required	0.6115	61.15%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.8627	86.27%
Skin irritation	-	0.6616	66.16%
Skin corrosion	-	0.9049	90.49%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6170	61.70%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5824	58.24%
skin sensitisation	-	0.7560	75.60%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5602	56.02%
Acute Oral Toxicity (c)	III	0.5793	57.93%
Estrogen receptor binding	+	0.6598	65.98%
Androgen receptor binding	-	0.6537	65.37%
Thyroid receptor binding	+	0.6879	68.79%
Glucocorticoid receptor binding	+	0.6275	62.75%
Aromatase binding	-	0.5227	52.27%
PPAR gamma	-	0.5282	52.82%
Honey bee toxicity	-	0.8387	83.87%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9325	93.25%

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	94.22%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.86%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.48%	97.09%
CHEMBL1871	P10275	Androgen Receptor	85.59%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.76%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.72%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.28%	96.95%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.31%	98.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.76%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	81.46%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	81.43%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.76%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.57%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.02%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73838188
• LOTUS: LTS0148770
• wikiData: Q105112339