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

Details

• Internal ID: 83fc0cf5-0c19-4bea-985e-677207e0b9aa
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol
• InChI: InChI=1S/C13H8Br4O4/c14-8-4(2-6(18)12(20)10(8)16)1-5-3-7(19)13(21)11(17)9(5)15/h2-3,18-21H,1H2
• InChI Key: WIAKRAUTQVUHHL-UHFFFAOYSA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₈Br₄O₄
• Molecular Weight: 547.80 g/mol
• Exact Mass: 547.71151 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.15
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• BDDPM
• 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol
• CHEMBL253690
• 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxy-phenyl)methyl]benzene-1,2-diol
• DTXSID90466393
• BDBM50329688
• PD182438
• 5,5''-methylenebis(3,4-dibromobenzene-1,2-diol)
• 2,2',3,3'-tetrabromo-4,4',5,5'-tetrahydroxy-diphenylmethane
• 2,2'',3,3''-tetrabromo-4,4'',5,5''-tetrahydroxydiphenylmethane

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9020	90.20%
Caco-2	-	0.6497	64.97%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7971	79.71%
OATP2B1 inhibitior	-	0.5575	55.75%
OATP1B1 inhibitior	+	0.8887	88.87%
OATP1B3 inhibitior	+	0.9141	91.41%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6317	63.17%
P-glycoprotein inhibitior	-	0.9398	93.98%
P-glycoprotein substrate	-	0.9826	98.26%
CYP3A4 substrate	-	0.7438	74.38%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	+	0.3716	37.16%
CYP3A4 inhibition	+	0.5265	52.65%
CYP2C9 inhibition	+	0.8617	86.17%
CYP2C19 inhibition	+	0.6391	63.91%
CYP2D6 inhibition	-	0.7914	79.14%
CYP1A2 inhibition	+	0.8153	81.53%
CYP2C8 inhibition	-	0.8295	82.95%
CYP inhibitory promiscuity	+	0.7626	76.26%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6092	60.92%
Carcinogenicity (trinary)	Non-required	0.4436	44.36%
Eye corrosion	-	0.8884	88.84%
Eye irritation	+	0.9427	94.27%
Skin irritation	-	0.5268	52.68%
Skin corrosion	-	0.9115	91.15%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4187	41.87%
Micronuclear	+	0.6459	64.59%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.6589	65.89%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7411	74.11%
Acute Oral Toxicity (c)	III	0.7278	72.78%
Estrogen receptor binding	-	0.4797	47.97%
Androgen receptor binding	+	0.7173	71.73%
Thyroid receptor binding	-	0.4915	49.15%
Glucocorticoid receptor binding	+	0.6751	67.51%
Aromatase binding	-	0.4892	48.92%
PPAR gamma	+	0.7280	72.80%
Honey bee toxicity	-	0.9444	94.44%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9935	99.35%

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	98.94%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.50%	99.15%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.62%	95.17%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.57%	83.57%
CHEMBL4208	P20618	Proteasome component C5	82.08%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	82.05%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.29%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.75%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11455599
• LOTUS: LTS0246762
• wikiData: Q82292948