3-Bromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecane

Details

• Internal ID: d16b71c6-b391-4cd6-93dc-da54b7ec91ab
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: 3-bromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecane
• InChI: InChI=1S/C15H22BrClO2/c1-12(2)9-5-10-14(4,19-10)15(12)6-8(16)13(3,17)7-11(15)18-9/h8-11H,5-7H2,1-4H3
• InChI Key: FRPLQWPAMFUPFL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂BrClO₂
• Molecular Weight: 349.69 g/mol
• Exact Mass: 348.04917 g/mol
• Topological Polar Surface Area (TPSA): 21.80 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.88
• 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	+	0.9961	99.61%
Caco-2	+	0.5818	58.18%
Blood Brain Barrier	+	0.8521	85.21%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5460	54.60%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9201	92.01%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8676	86.76%
P-glycoprotein inhibitior	-	0.8784	87.84%
P-glycoprotein substrate	-	0.8833	88.33%
CYP3A4 substrate	+	0.6030	60.30%
CYP2C9 substrate	-	0.8134	81.34%
CYP2D6 substrate	-	0.7719	77.19%
CYP3A4 inhibition	-	0.9343	93.43%
CYP2C9 inhibition	-	0.5843	58.43%
CYP2C19 inhibition	-	0.5221	52.21%
CYP2D6 inhibition	-	0.8989	89.89%
CYP1A2 inhibition	-	0.6662	66.62%
CYP2C8 inhibition	-	0.8623	86.23%
CYP inhibitory promiscuity	-	0.5837	58.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6310	63.10%
Carcinogenicity (trinary)	Non-required	0.5933	59.33%
Eye corrosion	-	0.9671	96.71%
Eye irritation	-	0.7837	78.37%
Skin irritation	-	0.7159	71.59%
Skin corrosion	-	0.9068	90.68%
Ames mutagenesis	+	0.5546	55.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6620	66.20%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.7551	75.51%
skin sensitisation	-	0.6436	64.36%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.8996	89.96%
Acute Oral Toxicity (c)	II	0.4130	41.30%
Estrogen receptor binding	+	0.6601	66.01%
Androgen receptor binding	+	0.5478	54.78%
Thyroid receptor binding	+	0.5856	58.56%
Glucocorticoid receptor binding	-	0.4861	48.61%
Aromatase binding	+	0.6221	62.21%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.5729	57.29%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	+	0.9875	98.75%

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	94.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.66%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.85%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.56%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.87%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.69%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.19%	97.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.99%	85.11%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.55%	92.29%
CHEMBL221	P23219	Cyclooxygenase-1	85.20%	90.17%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	84.79%	95.27%
CHEMBL259	P32245	Melanocortin receptor 4	81.67%	95.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.43%	97.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.97%	92.88%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.32%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3889475
• LOTUS: LTS0212491
• wikiData: Q105000355