(5R)-4-(3,5-dibromo-4-hydroxyphenyl)-5-[(3,5-dibromo-4-hydroxyphenyl)methyl]-5-hydroxyfuran-2-one

Details

• Internal ID: d798b067-5e61-4b2a-b3d0-be3ece5981f4
• Taxonomy: Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols
• IUPAC Name: (5R)-4-(3,5-dibromo-4-hydroxyphenyl)-5-[(3,5-dibromo-4-hydroxyphenyl)methyl]-5-hydroxyfuran-2-one
• InChI: InChI=1S/C17H10Br4O5/c18-10-1-7(2-11(19)15(10)23)6-17(25)9(5-14(22)26-17)8-3-12(20)16(24)13(21)4-8/h1-5,23-25H,6H2/t17-/m1/s1
• InChI Key: FOTKCGFQUISHNJ-QGZVFWFLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₀Br₄O₅
• Molecular Weight: 613.90 g/mol
• Exact Mass: 613.72207 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.02
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9867	98.67%
Caco-2	-	0.5310	53.10%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7354	73.54%
OATP2B1 inhibitior	+	0.5743	57.43%
OATP1B1 inhibitior	+	0.8417	84.17%
OATP1B3 inhibitior	+	0.8906	89.06%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.5527	55.27%
P-glycoprotein inhibitior	-	0.8382	83.82%
P-glycoprotein substrate	-	0.9016	90.16%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.8481	84.81%
CYP3A4 inhibition	-	0.6583	65.83%
CYP2C9 inhibition	+	0.7153	71.53%
CYP2C19 inhibition	-	0.5916	59.16%
CYP2D6 inhibition	-	0.9084	90.84%
CYP1A2 inhibition	-	0.7950	79.50%
CYP2C8 inhibition	-	0.6362	63.62%
CYP inhibitory promiscuity	+	0.8308	83.08%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8081	80.81%
Carcinogenicity (trinary)	Danger	0.6132	61.32%
Eye corrosion	-	0.9859	98.59%
Eye irritation	+	0.6906	69.06%
Skin irritation	-	0.7288	72.88%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6576	65.76%
Micronuclear	+	0.7866	78.66%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	-	0.6615	66.15%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7243	72.43%
Acute Oral Toxicity (c)	III	0.5134	51.34%
Estrogen receptor binding	+	0.8479	84.79%
Androgen receptor binding	+	0.6940	69.40%
Thyroid receptor binding	+	0.6736	67.36%
Glucocorticoid receptor binding	+	0.7495	74.95%
Aromatase binding	+	0.7617	76.17%
PPAR gamma	+	0.7924	79.24%
Honey bee toxicity	-	0.9044	90.44%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9965	99.65%

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	99.04%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.87%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.55%	94.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	86.85%	85.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.22%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.71%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.85%	95.17%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	82.14%	90.48%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.45%	89.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.98%	86.33%
CHEMBL5905	Q04828	Aldo-keto reductase family 1 member C1	80.83%	91.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163048130
• LOTUS: LTS0215914
• wikiData: Q104998936