3,4,6-Tribromo-5-[(2,6-dibromo-3,4-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol

Details

• Internal ID: 1e3539da-4471-4005-ab2d-bd008d37b549
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: 3,4,6-tribromo-5-[(2,6-dibromo-3,4-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol
• InChI: InChI=1S/C14H9Br5O5/c15-6-1-7(20)12(21)9(17)4(6)2-24-3-5-8(16)11(19)14(23)13(22)10(5)18/h1,20-23H,2-3H2
• InChI Key: KJDXYXMXPUYTEM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₉Br₅O₅
• Molecular Weight: 656.70 g/mol
• Exact Mass: 655.63259 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 6.04
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• BDBM50478864

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8773	87.73%
Caco-2	-	0.6900	69.00%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8501	85.01%
OATP2B1 inhibitior	-	0.5707	57.07%
OATP1B1 inhibitior	+	0.8757	87.57%
OATP1B3 inhibitior	+	0.9265	92.65%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7466	74.66%
P-glycoprotein inhibitior	-	0.8734	87.34%
P-glycoprotein substrate	-	0.9506	95.06%
CYP3A4 substrate	-	0.6227	62.27%
CYP2C9 substrate	-	0.7949	79.49%
CYP2D6 substrate	-	0.7039	70.39%
CYP3A4 inhibition	-	0.6513	65.13%
CYP2C9 inhibition	+	0.6625	66.25%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8196	81.96%
CYP1A2 inhibition	+	0.7783	77.83%
CYP2C8 inhibition	+	0.5308	53.08%
CYP inhibitory promiscuity	+	0.7553	75.53%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7349	73.49%
Carcinogenicity (trinary)	Non-required	0.4465	44.65%
Eye corrosion	-	0.9692	96.92%
Eye irritation	+	0.8160	81.60%
Skin irritation	-	0.7685	76.85%
Skin corrosion	-	0.9636	96.36%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6751	67.51%
Micronuclear	+	0.5174	51.74%
Hepatotoxicity	+	0.5678	56.78%
skin sensitisation	-	0.5897	58.97%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7995	79.95%
Acute Oral Toxicity (c)	III	0.6823	68.23%
Estrogen receptor binding	+	0.7315	73.15%
Androgen receptor binding	+	0.7070	70.70%
Thyroid receptor binding	+	0.6912	69.12%
Glucocorticoid receptor binding	+	0.6486	64.86%
Aromatase binding	-	0.5344	53.44%
PPAR gamma	+	0.8362	83.62%
Honey bee toxicity	-	0.9219	92.19%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5850	58.50%
Fish aquatic toxicity	+	0.9868	98.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.92%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.15%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.72%	99.17%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	84.20%	97.53%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.65%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.75%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.73%	96.09%
CHEMBL3194	P02766	Transthyretin	82.33%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.23%	89.62%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.85%	97.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.94%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.63%	83.57%
CHEMBL2581	P07339	Cathepsin D	80.16%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.14%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21778114
• LOTUS: LTS0016361
• wikiData: Q105141802