8-Bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol

Details

• Internal ID: 259941de-f363-4091-a01d-8bb13c80255e
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 8-bromo-3-(1-bromoethyl)-11-(3-bromopropa-1,2-dienyl)-2,10-dioxatricyclo[7.3.0.04,6]dodecan-7-ol
• InChI: InChI=1S/C15H19Br3O3/c1-7(17)14-10-6-9(10)13(19)12(18)15-11(21-14)5-8(20-15)3-2-4-16/h3-4,7-15,19H,5-6H2,1H3
• InChI Key: LTKZHUXYYQBMOW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉Br₃O₃
• Molecular Weight: 487.00 g/mol
• Exact Mass: 485.88638 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.52
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	-	0.6252	62.52%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4415	44.15%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8998	89.98%
OATP1B3 inhibitior	+	0.9505	95.05%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9512	95.12%
P-glycoprotein inhibitior	-	0.8785	87.85%
P-glycoprotein substrate	-	0.6966	69.66%
CYP3A4 substrate	+	0.5681	56.81%
CYP2C9 substrate	-	0.8004	80.04%
CYP2D6 substrate	-	0.7172	71.72%
CYP3A4 inhibition	-	0.8036	80.36%
CYP2C9 inhibition	-	0.7261	72.61%
CYP2C19 inhibition	-	0.6624	66.24%
CYP2D6 inhibition	-	0.9067	90.67%
CYP1A2 inhibition	-	0.6499	64.99%
CYP2C8 inhibition	-	0.7940	79.40%
CYP inhibitory promiscuity	-	0.6366	63.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8471	84.71%
Carcinogenicity (trinary)	Danger	0.6301	63.01%
Eye corrosion	-	0.9480	94.80%
Eye irritation	-	0.9788	97.88%
Skin irritation	-	0.6553	65.53%
Skin corrosion	-	0.8563	85.63%
Ames mutagenesis	-	0.5014	50.14%
Human Ether-a-go-go-Related Gene inhibition	-	0.6277	62.77%
Micronuclear	-	0.6167	61.67%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7275	72.75%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.6558	65.58%
Acute Oral Toxicity (c)	III	0.4525	45.25%
Estrogen receptor binding	-	0.4799	47.99%
Androgen receptor binding	-	0.6970	69.70%
Thyroid receptor binding	+	0.6118	61.18%
Glucocorticoid receptor binding	-	0.5324	53.24%
Aromatase binding	+	0.6119	61.19%
PPAR gamma	+	0.5244	52.44%
Honey bee toxicity	-	0.5804	58.04%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.4305	43.05%

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	93.86%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.24%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.12%	95.58%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.62%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.62%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	86.87%	90.17%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.04%	89.05%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.65%	97.31%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.61%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	81.62%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73835898
• LOTUS: LTS0156312
• wikiData: Q105156993