Fqhrnopxdavpca-qpeqyqdcsa-

Details

• Internal ID: b6e4da90-6c5c-4f48-9f8a-e418442e7075
• Taxonomy: Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols
• IUPAC Name: (5Z)-3-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-(4-hydroxyphenyl)furan-2-one
• InChI: InChI=1S/C17H9Br2ClO4/c18-11-5-8(6-12(19)16(11)22)7-13-14(15(20)17(23)24-13)9-1-3-10(21)4-2-9/h1-7,21-22H/b13-7-
• InChI Key: FQHRNOPXDAVPCA-QPEQYQDCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₉Br₂ClO₄
• Molecular Weight: 472.50 g/mol
• Exact Mass: 471.85356 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.17
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• FQHRNOPXDAVPCA-QPEQYQDCSA-
• InChI=1/C17H9Br2ClO4/c18-11-5-8(6-12(19)16(11)22)7-13-14(15(20)17(23)24-13)9-1-3-10(21)4-2-9/h1-7,21-22H/b13-7-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	-	0.6152	61.52%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7778	77.78%
OATP2B1 inhibitior	-	0.5661	56.61%
OATP1B1 inhibitior	+	0.8304	83.04%
OATP1B3 inhibitior	+	0.8459	84.59%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6643	66.43%
P-glycoprotein inhibitior	-	0.8045	80.45%
P-glycoprotein substrate	-	0.9579	95.79%
CYP3A4 substrate	+	0.5453	54.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8380	83.80%
CYP3A4 inhibition	-	0.5850	58.50%
CYP2C9 inhibition	+	0.7847	78.47%
CYP2C19 inhibition	+	0.6135	61.35%
CYP2D6 inhibition	-	0.8860	88.60%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.7778	77.78%
CYP inhibitory promiscuity	+	0.9236	92.36%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7202	72.02%
Carcinogenicity (trinary)	Danger	0.7021	70.21%
Eye corrosion	-	0.9792	97.92%
Eye irritation	+	0.8080	80.80%
Skin irritation	-	0.6579	65.79%
Skin corrosion	-	0.9550	95.50%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5266	52.66%
Micronuclear	+	0.7748	77.48%
Hepatotoxicity	+	0.8053	80.53%
skin sensitisation	-	0.6527	65.27%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.4586	45.86%
Acute Oral Toxicity (c)	III	0.5996	59.96%
Estrogen receptor binding	+	0.8664	86.64%
Androgen receptor binding	+	0.9037	90.37%
Thyroid receptor binding	+	0.7785	77.85%
Glucocorticoid receptor binding	+	0.8465	84.65%
Aromatase binding	+	0.7012	70.12%
PPAR gamma	+	0.9321	93.21%
Honey bee toxicity	-	0.8504	85.04%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6947	69.47%
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
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	99.44%	83.57%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.62%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.52%	86.33%
CHEMBL242	Q92731	Estrogen receptor beta	94.43%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.58%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.36%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.85%	94.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.32%	90.93%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	83.52%	95.53%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.06%	89.00%
CHEMBL3194	P02766	Transthyretin	81.76%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.41%	95.78%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.52%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.02%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10027775
• LOTUS: LTS0114330
• wikiData: Q104999647