3,4-Dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol

Details

• Internal ID: 140b2617-4b33-4cd0-93db-be19e59ada7f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 3,4-dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol
• InChI: InChI=1S/C15H13Br3O5/c1-2-23-10-5-9(20)14(21)12(17)7(10)3-6-4-8(19)15(22)13(18)11(6)16/h4-5,19-22H,2-3H2,1H3
• InChI Key: IJAOUDGXJVZWCJ-UHFFFAOYSA-N
• Popularity: 3 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: 4.80
• Atomic LogP (AlogP): 4.79
• 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	+	0.9449	94.49%
Caco-2	-	0.6144	61.44%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8563	85.63%
OATP2B1 inhibitior	+	0.5800	58.00%
OATP1B1 inhibitior	+	0.8589	85.89%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5159	51.59%
P-glycoprotein inhibitior	-	0.9374	93.74%
P-glycoprotein substrate	-	0.8742	87.42%
CYP3A4 substrate	-	0.5278	52.78%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	+	0.3822	38.22%
CYP3A4 inhibition	-	0.7640	76.40%
CYP2C9 inhibition	+	0.7273	72.73%
CYP2C19 inhibition	+	0.6291	62.91%
CYP2D6 inhibition	-	0.8462	84.62%
CYP1A2 inhibition	+	0.8637	86.37%
CYP2C8 inhibition	+	0.4635	46.35%
CYP inhibitory promiscuity	+	0.7789	77.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6790	67.90%
Carcinogenicity (trinary)	Non-required	0.5469	54.69%
Eye corrosion	-	0.9780	97.80%
Eye irritation	+	0.6419	64.19%
Skin irritation	-	0.7871	78.71%
Skin corrosion	-	0.9460	94.60%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6470	64.70%
Micronuclear	+	0.5233	52.33%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.7040	70.40%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6821	68.21%
Acute Oral Toxicity (c)	III	0.6775	67.75%
Estrogen receptor binding	+	0.9078	90.78%
Androgen receptor binding	+	0.7322	73.22%
Thyroid receptor binding	+	0.5734	57.34%
Glucocorticoid receptor binding	+	0.8527	85.27%
Aromatase binding	+	0.7274	72.74%
PPAR gamma	+	0.8167	81.67%
Honey bee toxicity	-	0.8833	88.33%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5151	51.51%
Fish aquatic toxicity	+	0.9966	99.66%

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	97.96%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.54%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.44%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.38%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.43%	99.17%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.64%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.35%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.92%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.85%	96.95%
CHEMBL4208	P20618	Proteasome component C5	86.09%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.53%	97.21%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.10%	92.94%
CHEMBL2581	P07339	Cathepsin D	83.84%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.58%	89.62%
CHEMBL1937	Q92769	Histone deacetylase 2	80.77%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102580525
• LOTUS: LTS0270930
• wikiData: Q105113865