6,7-dibromo-4a-hydroxy-3,8-bis(hydroxymethyl)-10a-methoxy-4H-dibenzo-p-dioxin-1-one

Details

• Internal ID: 5eb04929-a347-4a1d-8937-af97fc69aacb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 6,7-dibromo-4a-hydroxy-3,8-bis(hydroxymethyl)-10a-methoxy-4H-dibenzo-p-dioxin-1-one
• InChI: InChI=1S/C15H14Br2O7/c1-22-15-10(20)2-7(5-18)4-14(15,21)24-13-9(23-15)3-8(6-19)11(16)12(13)17/h2-3,18-19,21H,4-6H2,1H3
• InChI Key: OKQAIDYFZYZNBH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄Br₂O₇
• Molecular Weight: 466.07 g/mol
• Exact Mass: 465.90858 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.40
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8975	89.75%
Caco-2	+	0.5680	56.80%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5417	54.17%
OATP2B1 inhibitior	+	0.5715	57.15%
OATP1B1 inhibitior	+	0.8994	89.94%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4688	46.88%
P-glycoprotein inhibitior	-	0.9280	92.80%
P-glycoprotein substrate	-	0.7761	77.61%
CYP3A4 substrate	+	0.6239	62.39%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8369	83.69%
CYP3A4 inhibition	-	0.7628	76.28%
CYP2C9 inhibition	-	0.5974	59.74%
CYP2C19 inhibition	-	0.6192	61.92%
CYP2D6 inhibition	-	0.8233	82.33%
CYP1A2 inhibition	-	0.7149	71.49%
CYP2C8 inhibition	-	0.6107	61.07%
CYP inhibitory promiscuity	+	0.5363	53.63%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9148	91.48%
Carcinogenicity (trinary)	Danger	0.4620	46.20%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.8186	81.86%
Skin irritation	-	0.7672	76.72%
Skin corrosion	-	0.9445	94.45%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5144	51.44%
Micronuclear	-	0.5652	56.52%
Hepatotoxicity	-	0.6197	61.97%
skin sensitisation	-	0.7956	79.56%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.5858	58.58%
Acute Oral Toxicity (c)	III	0.5398	53.98%
Estrogen receptor binding	+	0.9094	90.94%
Androgen receptor binding	+	0.7097	70.97%
Thyroid receptor binding	+	0.5694	56.94%
Glucocorticoid receptor binding	+	0.7503	75.03%
Aromatase binding	+	0.7056	70.56%
PPAR gamma	+	0.7539	75.39%
Honey bee toxicity	-	0.7660	76.60%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8762	87.62%

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	98.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.23%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.31%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.22%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.86%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.51%	94.00%
CHEMBL4208	P20618	Proteasome component C5	89.20%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.15%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.88%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.00%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.29%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.77%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.12%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72807926
• LOTUS: LTS0269232
• wikiData: Q105193686