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

Details

• Internal ID: 05b39cbc-2117-4610-9caf-4963cfe601c0
• Taxonomy: Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols
• IUPAC Name: 4-(3-bromo-4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]furan-2-one
• InChI: InChI=1S/C17H11BrO4/c18-14-8-11(3-6-15(14)20)13-9-17(21)22-16(13)7-10-1-4-12(19)5-2-10/h1-9,19-20H
• InChI Key: IXURNKCVCIQLGL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₁BrO₄
• Molecular Weight: 359.20 g/mol
• Exact Mass: 357.98407 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.84
• 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	+	0.5423	54.23%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7593	75.93%
OATP2B1 inhibitior	+	0.5579	55.79%
OATP1B1 inhibitior	+	0.8892	88.92%
OATP1B3 inhibitior	+	0.8514	85.14%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6398	63.98%
P-glycoprotein inhibitior	-	0.8547	85.47%
P-glycoprotein substrate	-	0.9450	94.50%
CYP3A4 substrate	-	0.5080	50.80%
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	+	0.6660	66.60%
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	+	0.8973	89.73%
Skin irritation	-	0.6842	68.42%
Skin corrosion	-	0.9671	96.71%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7919	79.19%
Micronuclear	+	0.8348	83.48%
Hepatotoxicity	+	0.6818	68.18%
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	-	0.6432	64.32%
Acute Oral Toxicity (c)	III	0.5757	57.57%
Estrogen receptor binding	+	0.8423	84.23%
Androgen receptor binding	+	0.9265	92.65%
Thyroid receptor binding	+	0.6438	64.38%
Glucocorticoid receptor binding	+	0.8444	84.44%
Aromatase binding	+	0.7362	73.62%
PPAR gamma	+	0.8890	88.90%
Honey bee toxicity	-	0.8337	83.37%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
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	99.10%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.29%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.41%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.27%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.08%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.41%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.56%	94.45%
CHEMBL242	Q92731	Estrogen receptor beta	89.19%	98.35%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.55%	90.93%
CHEMBL3194	P02766	Transthyretin	87.02%	90.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.59%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.15%	93.40%
CHEMBL1929	P47989	Xanthine dehydrogenase	84.90%	96.12%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	83.54%	95.53%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.98%	91.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.13%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	81.99%	91.49%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.24%	83.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78071678
• LOTUS: LTS0060505
• wikiData: Q105122495