5-Bromo-2-(4-bromo-3-chloro-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-ol

Details

• Internal ID: 4bf9a775-781e-41a9-a461-77aaf881354b
• Taxonomy: Organohalogen compounds > Alkyl halides > Cyclohexyl halides
• IUPAC Name: 5-bromo-2-(4-bromo-3-chloro-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-ol
• SMILES (Canonical): CC1(C(CC(C(O1)(C)C2CCC(C(C2)Cl)(C)Br)O)Br)C
• SMILES (Isomeric): CC1(C(CC(C(O1)(C)C2CCC(C(C2)Cl)(C)Br)O)Br)C
• InChI: InChI=1S/C15H25Br2ClO2/c1-13(2)10(16)8-12(19)15(4,20-13)9-5-6-14(3,17)11(18)7-9/h9-12,19H,5-8H2,1-4H3
• InChI Key: OVZBIWJSECOXAT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₅Br₂ClO₂
• Molecular Weight: 432.60 g/mol
• Exact Mass: 431.98893 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.84%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.26%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.77%	96.09%
CHEMBL204	P00734	Thrombin	87.93%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.87%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.94%	100.00%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	83.86%	95.52%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.89%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.79%	91.11%
CHEMBL1871	P10275	Androgen Receptor	81.32%	96.43%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.31%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14314414
• LOTUS: LTS0113198
• wikiData: Q105201703