1,2,3,4-Tetrabromo-5-(3,5-dibromo-2-methoxyphenoxy)-6-methoxybenzene

Details

• Internal ID: 9bac2a4d-5c22-4c90-af53-118b9fc5a358
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers > Bromodiphenyl ethers
• IUPAC Name: 1,2,3,4-tetrabromo-5-(3,5-dibromo-2-methoxyphenoxy)-6-methoxybenzene
• SMILES (Canonical): COC1=C(C=C(C=C1Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)OC
• InChI: InChI=1S/C14H8Br6O3/c1-21-12-6(16)3-5(15)4-7(12)23-14-11(20)9(18)8(17)10(19)13(14)22-2/h3-4H,1-2H3
• InChI Key: CNBWUPDUFTVCLE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₈Br₆O₃
• Molecular Weight: 703.60 g/mol
• Exact Mass: 703.55122 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 8.07
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.5667	56.67%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8217	82.17%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9376	93.76%
OATP1B3 inhibitior	+	0.9700	97.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7415	74.15%
P-glycoprotein inhibitior	-	0.8061	80.61%
P-glycoprotein substrate	-	0.8950	89.50%
CYP3A4 substrate	-	0.5951	59.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3603	36.03%
CYP3A4 inhibition	-	0.6929	69.29%
CYP2C9 inhibition	+	0.6766	67.66%
CYP2C19 inhibition	+	0.9328	93.28%
CYP2D6 inhibition	-	0.8915	89.15%
CYP1A2 inhibition	+	0.9120	91.20%
CYP2C8 inhibition	-	0.7290	72.90%
CYP inhibitory promiscuity	+	0.8662	86.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6674	66.74%
Carcinogenicity (trinary)	Non-required	0.4098	40.98%
Eye corrosion	-	0.8485	84.85%
Eye irritation	+	0.7594	75.94%
Skin irritation	-	0.7605	76.05%
Skin corrosion	-	0.9866	98.66%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4463	44.63%
Micronuclear	-	0.5993	59.93%
Hepatotoxicity	+	0.5784	57.84%
skin sensitisation	-	0.6876	68.76%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.7071	70.71%
Acute Oral Toxicity (c)	III	0.6854	68.54%
Estrogen receptor binding	+	0.7940	79.40%
Androgen receptor binding	-	0.5494	54.94%
Thyroid receptor binding	+	0.6975	69.75%
Glucocorticoid receptor binding	+	0.7816	78.16%
Aromatase binding	+	0.6736	67.36%
PPAR gamma	+	0.8622	86.22%
Honey bee toxicity	-	0.8859	88.59%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.8100	81.00%
Fish aquatic toxicity	+	0.9888	98.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.87%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.97%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.53%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.45%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.37%	94.00%
CHEMBL4208	P20618	Proteasome component C5	84.89%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.46%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.02%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.17%	96.00%

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: 23247448
• NPASS: NPC71186
• LOTUS: LTS0006157
• wikiData: Q104965591