3,4-Dibromo-5-[[2-bromo-5,6-dihydroxy-3-(methoxymethyl)phenyl]methyl]benzene-1,2-diol

Details

• Internal ID: 0e413ae9-82bc-4122-a4ab-d822e0766d44
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 3,4-dibromo-5-[[2-bromo-5,6-dihydroxy-3-(methoxymethyl)phenyl]methyl]benzene-1,2-diol
• InChI: InChI=1S/C15H13Br3O5/c1-23-5-7-4-9(19)14(21)8(11(7)16)2-6-3-10(20)15(22)13(18)12(6)17/h3-4,19-22H,2,5H2,1H3
• InChI Key: XJHDHVHQCPGPEF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₃Br₃O₅
• Molecular Weight: 513.00 g/mol
• Exact Mass: 511.82926 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.53
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9409	94.09%
Caco-2	-	0.6043	60.43%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8566	85.66%
OATP2B1 inhibitior	+	0.5825	58.25%
OATP1B1 inhibitior	+	0.8118	81.18%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5911	59.11%
P-glycoprotein inhibitior	-	0.9327	93.27%
P-glycoprotein substrate	-	0.8896	88.96%
CYP3A4 substrate	-	0.5498	54.98%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	+	0.3530	35.30%
CYP3A4 inhibition	-	0.6455	64.55%
CYP2C9 inhibition	+	0.5324	53.24%
CYP2C19 inhibition	-	0.5337	53.37%
CYP2D6 inhibition	-	0.8198	81.98%
CYP1A2 inhibition	+	0.6641	66.41%
CYP2C8 inhibition	+	0.6063	60.63%
CYP inhibitory promiscuity	-	0.5537	55.37%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7078	70.78%
Carcinogenicity (trinary)	Non-required	0.5596	55.96%
Eye corrosion	-	0.9725	97.25%
Eye irritation	+	0.7541	75.41%
Skin irritation	-	0.8113	81.13%
Skin corrosion	-	0.9554	95.54%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3763	37.63%
Micronuclear	-	0.6226	62.26%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7586	75.86%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7800	78.00%
Acute Oral Toxicity (c)	III	0.6707	67.07%
Estrogen receptor binding	+	0.8084	80.84%
Androgen receptor binding	+	0.7387	73.87%
Thyroid receptor binding	+	0.5595	55.95%
Glucocorticoid receptor binding	+	0.7327	73.27%
Aromatase binding	+	0.5398	53.98%
PPAR gamma	+	0.7777	77.77%
Honey bee toxicity	-	0.8607	86.07%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9945	99.45%

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	98.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.96%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.63%	95.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.88%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.34%	94.00%
CHEMBL4208	P20618	Proteasome component C5	89.17%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.95%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.24%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.41%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.81%	86.33%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.76%	92.68%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.36%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10529775
• LOTUS: LTS0149953
• wikiData: Q105328943