2-[(2,3,6-Tribromo-4,5-dihydroxyphenyl)methyl]cyclohexan-1-one

Details

• Internal ID: 6007c479-0729-4bc7-b1f4-4985b34ed9a0
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]cyclohexan-1-one
• InChI: InChI=1S/C13H13Br3O3/c14-9-7(5-6-3-1-2-4-8(6)17)10(15)12(18)13(19)11(9)16/h6,18-19H,1-5H2
• InChI Key: LLMBLIAKCCQZSI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₃Br₃O₃
• Molecular Weight: 456.95 g/mol
• Exact Mass: 455.83943 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.69
• H-Bond Acceptor: 3
• 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	+	0.9725	97.25%
Caco-2	+	0.5480	54.80%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9309	93.09%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9093	90.93%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6626	66.26%
P-glycoprotein inhibitior	-	0.9447	94.47%
P-glycoprotein substrate	-	0.9281	92.81%
CYP3A4 substrate	-	0.5536	55.36%
CYP2C9 substrate	-	0.5853	58.53%
CYP2D6 substrate	-	0.7010	70.10%
CYP3A4 inhibition	-	0.6596	65.96%
CYP2C9 inhibition	+	0.7878	78.78%
CYP2C19 inhibition	+	0.6773	67.73%
CYP2D6 inhibition	-	0.9058	90.58%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.7969	79.69%
CYP inhibitory promiscuity	-	0.5497	54.97%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7263	72.63%
Carcinogenicity (trinary)	Non-required	0.5170	51.70%
Eye corrosion	-	0.9131	91.31%
Eye irritation	+	0.9464	94.64%
Skin irritation	-	0.6523	65.23%
Skin corrosion	-	0.9207	92.07%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5234	52.34%
Micronuclear	-	0.7193	71.93%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.5454	54.54%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6170	61.70%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.8546	85.46%
Acute Oral Toxicity (c)	III	0.6765	67.65%
Estrogen receptor binding	+	0.5338	53.38%
Androgen receptor binding	-	0.6025	60.25%
Thyroid receptor binding	-	0.5732	57.32%
Glucocorticoid receptor binding	+	0.7513	75.13%
Aromatase binding	-	0.8096	80.96%
PPAR gamma	+	0.7420	74.20%
Honey bee toxicity	-	0.9586	95.86%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9874	98.74%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL205	P00918	Carbonic anhydrase II	560 nM	Ki	via Super-PRED
CHEMBL3025	P23280	Carbonic anhydrase VI	590 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.53%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.09%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.98%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.28%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.11%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.62%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.61%	95.89%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.30%	89.34%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.62%	93.99%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.32%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.36%	92.62%
CHEMBL3012	Q13946	Phosphodiesterase 7A	83.23%	99.29%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.19%	92.88%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.98%	90.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.81%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85122855
• LOTUS: LTS0107756
• wikiData: Q105153564