4-(3,5-Dibromo-4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]furan-2-one

Details

• Internal ID: 760ac263-57de-468b-8435-5b98c06a5b8a
• Taxonomy: Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols
• IUPAC Name: 4-(3,5-dibromo-4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]furan-2-one
• InChI: InChI=1S/C17H10Br2O4/c18-13-6-10(7-14(19)17(13)22)12-8-16(21)23-15(12)5-9-1-3-11(20)4-2-9/h1-8,20,22H
• InChI Key: CLSLZQUKHTYAEH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₀Br₂O₄
• Molecular Weight: 438.10 g/mol
• Exact Mass: 437.89253 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.60
• H-Bond Acceptor: 4
• 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	+	0.9931	99.31%
Caco-2	-	0.5706	57.06%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7593	75.93%
OATP2B1 inhibitior	+	0.5714	57.14%
OATP1B1 inhibitior	+	0.8473	84.73%
OATP1B3 inhibitior	+	0.8514	85.14%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6505	65.05%
P-glycoprotein inhibitior	-	0.8198	81.98%
P-glycoprotein substrate	-	0.9147	91.47%
CYP3A4 substrate	-	0.5226	52.26%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8594	85.94%
CYP3A4 inhibition	-	0.5312	53.12%
CYP2C9 inhibition	+	0.8682	86.82%
CYP2C19 inhibition	+	0.6163	61.63%
CYP2D6 inhibition	-	0.9034	90.34%
CYP1A2 inhibition	-	0.5191	51.91%
CYP2C8 inhibition	+	0.6321	63.21%
CYP inhibitory promiscuity	+	0.9270	92.70%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7602	76.02%
Carcinogenicity (trinary)	Danger	0.6697	66.97%
Eye corrosion	-	0.9803	98.03%
Eye irritation	+	0.8566	85.66%
Skin irritation	-	0.6842	68.42%
Skin corrosion	-	0.9671	96.71%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7109	71.09%
Micronuclear	+	0.8348	83.48%
Hepatotoxicity	+	0.6196	61.96%
skin sensitisation	-	0.6648	66.48%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7826	78.26%
Acute Oral Toxicity (c)	III	0.5757	57.57%
Estrogen receptor binding	+	0.8440	84.40%
Androgen receptor binding	+	0.8802	88.02%
Thyroid receptor binding	+	0.7054	70.54%
Glucocorticoid receptor binding	+	0.8446	84.46%
Aromatase binding	+	0.6110	61.10%
PPAR gamma	+	0.8945	89.45%
Honey bee toxicity	-	0.8853	88.53%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.31%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.45%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.11%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.14%	86.33%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	88.61%	93.24%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.46%	83.10%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.79%	90.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.58%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.52%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.22%	99.23%
CHEMBL3194	P02766	Transthyretin	82.46%	90.71%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	81.20%	83.65%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.02%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85297495
• LOTUS: LTS0037913
• wikiData: Q104963881