(5Z)-3-chloro-4-(3,5-dibromo-4-hydroxyphenyl)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one

Details

• Internal ID: 3e0113b5-8dcb-468f-8b08-6b4cf858542a
• Taxonomy: Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols
• IUPAC Name: (5Z)-3-chloro-4-(3,5-dibromo-4-hydroxyphenyl)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one
• InChI: InChI=1S/C17H7Br4ClO4/c18-8-1-6(2-9(19)15(8)23)3-12-13(14(22)17(25)26-12)7-4-10(20)16(24)11(21)5-7/h1-5,23-24H/b12-3-
• InChI Key: QALGWZXDASWFJJ-BASWHVEKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₇Br₄ClO₄
• Molecular Weight: 630.30 g/mol
• Exact Mass: 629.67254 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.70
• 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	+	0.9946	99.46%
Caco-2	-	0.5578	55.78%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7778	77.78%
OATP2B1 inhibitior	-	0.5650	56.50%
OATP1B1 inhibitior	+	0.8613	86.13%
OATP1B3 inhibitior	+	0.8459	84.59%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5822	58.22%
P-glycoprotein inhibitior	-	0.7989	79.89%
P-glycoprotein substrate	-	0.9659	96.59%
CYP3A4 substrate	-	0.5067	50.67%
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	+	0.4483	44.83%
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	+	0.8047	80.47%
Skin irritation	-	0.6579	65.79%
Skin corrosion	-	0.9550	95.50%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6030	60.30%
Micronuclear	+	0.7748	77.48%
Hepatotoxicity	+	0.7678	76.78%
skin sensitisation	-	0.6527	65.27%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6066	60.66%
Acute Oral Toxicity (c)	III	0.5996	59.96%
Estrogen receptor binding	+	0.8642	86.42%
Androgen receptor binding	+	0.7750	77.50%
Thyroid receptor binding	+	0.6904	69.04%
Glucocorticoid receptor binding	+	0.7926	79.26%
Aromatase binding	+	0.6607	66.07%
PPAR gamma	+	0.8986	89.86%
Honey bee toxicity	-	0.8729	87.29%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
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
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	99.57%	83.57%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.18%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.76%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.82%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.77%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.93%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.47%	94.00%
CHEMBL2581	P07339	Cathepsin D	86.21%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	85.67%	89.63%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.63%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11764594
• LOTUS: LTS0138214
• wikiData: Q105217503