2,6-Dibromo-4-[(3-bromo-4-hydroxyphenyl)methyl]phenol

Details

• Internal ID: d0c3cbfd-806b-4a57-ab82-72c7110e3009
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 2,6-dibromo-4-[(3-bromo-4-hydroxyphenyl)methyl]phenol
• InChI: InChI=1S/C13H9Br3O2/c14-9-4-7(1-2-12(9)17)3-8-5-10(15)13(18)11(16)6-8/h1-2,4-6,17-18H,3H2
• InChI Key: CAACPSHFXPZNGM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₉Br₃O₂
• Molecular Weight: 436.92 g/mol
• Exact Mass: 435.81322 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.98
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.6521	65.21%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8789	87.89%
OATP2B1 inhibitior	-	0.7118	71.18%
OATP1B1 inhibitior	+	0.9022	90.22%
OATP1B3 inhibitior	-	0.2808	28.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7236	72.36%
P-glycoprotein inhibitior	-	0.9532	95.32%
P-glycoprotein substrate	-	0.9607	96.07%
CYP3A4 substrate	-	0.7097	70.97%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	+	0.4159	41.59%
CYP3A4 inhibition	-	0.6406	64.06%
CYP2C9 inhibition	+	0.9720	97.20%
CYP2C19 inhibition	+	0.9541	95.41%
CYP2D6 inhibition	-	0.8389	83.89%
CYP1A2 inhibition	+	0.9345	93.45%
CYP2C8 inhibition	-	0.6931	69.31%
CYP inhibitory promiscuity	+	0.9023	90.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5335	53.35%
Carcinogenicity (trinary)	Non-required	0.5347	53.47%
Eye corrosion	-	0.7004	70.04%
Eye irritation	+	0.9676	96.76%
Skin irritation	+	0.5880	58.80%
Skin corrosion	-	0.9346	93.46%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6608	66.08%
Micronuclear	-	0.5626	56.26%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.8898	88.98%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.8990	89.90%
Acute Oral Toxicity (c)	III	0.7092	70.92%
Estrogen receptor binding	+	0.6418	64.18%
Androgen receptor binding	+	0.8319	83.19%
Thyroid receptor binding	+	0.6089	60.89%
Glucocorticoid receptor binding	+	0.8330	83.30%
Aromatase binding	+	0.8275	82.75%
PPAR gamma	+	0.8479	84.79%
Honey bee toxicity	-	0.9198	91.98%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9890	98.90%

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	97.62%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.03%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.48%	99.15%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.39%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.08%	94.45%
CHEMBL4208	P20618	Proteasome component C5	83.58%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.13%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.58%	94.00%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	81.54%	81.58%
CHEMBL1951	P21397	Monoamine oxidase A	80.53%	91.49%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.40%	83.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44446409
• LOTUS: LTS0016268
• wikiData: Q104950813