3,4,5-Tribromo-2-(3,5-Dibromo-2-Methoxyphenoxy)Phenol

Details

• Internal ID: 22810693-c7d8-495f-8709-886757d11070
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers > Bromodiphenyl ethers
• IUPAC Name: 3,4,5-tribromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol
• InChI: InChI=1S/C13H7Br5O3/c1-20-12-7(16)2-5(14)3-9(12)21-13-8(19)4-6(15)10(17)11(13)18/h2-4,19H,1H3
• InChI Key: LWXUPDPSLGLZAL-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₇Br₅O₃
• Molecular Weight: 610.70 g/mol
• Exact Mass: 609.62711 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 7.01
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• RefChem:90897
• CHEMBL220619

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.6476	64.76%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8653	86.53%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9104	91.04%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7576	75.76%
P-glycoprotein inhibitior	-	0.9099	90.99%
P-glycoprotein substrate	-	0.8963	89.63%
CYP3A4 substrate	-	0.5657	56.57%
CYP2C9 substrate	-	0.7882	78.82%
CYP2D6 substrate	+	0.3528	35.28%
CYP3A4 inhibition	-	0.7592	75.92%
CYP2C9 inhibition	+	0.7172	71.72%
CYP2C19 inhibition	+	0.8509	85.09%
CYP2D6 inhibition	-	0.8818	88.18%
CYP1A2 inhibition	+	0.7946	79.46%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.7062	70.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6413	64.13%
Carcinogenicity (trinary)	Non-required	0.3846	38.46%
Eye corrosion	-	0.8466	84.66%
Eye irritation	+	0.8357	83.57%
Skin irritation	-	0.6692	66.92%
Skin corrosion	-	0.9864	98.64%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4493	44.93%
Micronuclear	-	0.5344	53.44%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.6837	68.37%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.7734	77.34%
Acute Oral Toxicity (c)	III	0.7594	75.94%
Estrogen receptor binding	+	0.8435	84.35%
Androgen receptor binding	-	0.6354	63.54%
Thyroid receptor binding	+	0.7407	74.07%
Glucocorticoid receptor binding	+	0.7140	71.40%
Aromatase binding	+	0.7846	78.46%
PPAR gamma	+	0.7825	78.25%
Honey bee toxicity	-	0.9146	91.46%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6451	64.51%
Fish aquatic toxicity	+	0.9795	97.95%

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	95.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.92%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.88%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.54%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.21%	95.56%
CHEMBL4208	P20618	Proteasome component C5	87.16%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.38%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.69%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	83.31%	98.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.07%	99.17%
CHEMBL2535	P11166	Glucose transporter	82.10%	98.75%

Plants that contains it

• Achillea leptophylla
• Aldama cordifolia
• Cordiera macrophylla
• Dioscorea futschauensis
• Dorstenia barnimiana
• Petrosedum forsterianum
• Rubia yunnanensis
• Uvaria mocoli
• Verbascum georgicum
• Zieria chevalieri

Cross-Links

• PubChem: 23246249
• NPASS: NPC173511
• LOTUS: LTS0054871
• wikiData: Q105158640