4-Bromo-2-[2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl]-3,3-dimethylcyclohexan-1-ol

Details

• Internal ID: e6cbd0d1-ec0b-4287-a1ee-baa4a0128a5a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: 4-bromo-2-[2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl]-3,3-dimethylcyclohexan-1-ol
• InChI: InChI=1S/C19H33Br2ClO3/c1-17(2)12(13(23)5-6-14(17)20)7-9-18(3)15(21)8-10-19(4,25-18)16(24)11-22/h12-16,23-24H,5-11H2,1-4H3
• InChI Key: CXSYXYOPYBYQCA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₃Br₂ClO₃
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.04645 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.02
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9714	97.14%
Caco-2	-	0.5272	52.72%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7967	79.67%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8858	88.58%
OATP1B3 inhibitior	+	0.9283	92.83%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.4573	45.73%
P-glycoprotein inhibitior	-	0.7802	78.02%
P-glycoprotein substrate	-	0.7580	75.80%
CYP3A4 substrate	+	0.6377	63.77%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.7485	74.85%
CYP3A4 inhibition	-	0.7768	77.68%
CYP2C9 inhibition	-	0.7068	70.68%
CYP2C19 inhibition	-	0.7690	76.90%
CYP2D6 inhibition	-	0.8794	87.94%
CYP1A2 inhibition	-	0.8899	88.99%
CYP2C8 inhibition	-	0.7645	76.45%
CYP inhibitory promiscuity	-	0.8409	84.09%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8459	84.59%
Carcinogenicity (trinary)	Non-required	0.6507	65.07%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.9416	94.16%
Skin irritation	-	0.7380	73.80%
Skin corrosion	-	0.9104	91.04%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5967	59.67%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7069	70.69%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5979	59.79%
Acute Oral Toxicity (c)	III	0.6428	64.28%
Estrogen receptor binding	+	0.7799	77.99%
Androgen receptor binding	+	0.5486	54.86%
Thyroid receptor binding	+	0.7767	77.67%
Glucocorticoid receptor binding	+	0.8328	83.28%
Aromatase binding	+	0.7945	79.45%
PPAR gamma	+	0.5683	56.83%
Honey bee toxicity	-	0.7572	75.72%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9407	94.07%

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	96.99%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.84%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.34%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.11%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.06%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.29%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.26%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.32%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.40%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.86%	82.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.13%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.79%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.00%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163068033
• LOTUS: LTS0270878
• wikiData: Q104972101