3-Bromo-5-(3-bromo-4-chloro-4-methylcyclohexyl)-2,2,6-trimethyl-3,4-dihydropyran

Details

• Internal ID: cce94d9c-df10-407c-8b4b-008b8db47874
• Taxonomy: Organohalogen compounds > Alkyl halides > Cyclohexyl halides
• IUPAC Name: 3-bromo-5-(3-bromo-4-chloro-4-methylcyclohexyl)-2,2,6-trimethyl-3,4-dihydropyran
• SMILES (Canonical): CC1=C(CC(C(O1)(C)C)Br)C2CCC(C(C2)Br)(C)Cl
• SMILES (Isomeric): CC1=C(CC(C(O1)(C)C)Br)C2CCC(C(C2)Br)(C)Cl
• InChI: InChI=1S/C15H23Br2ClO/c1-9-11(8-12(16)14(2,3)19-9)10-5-6-15(4,18)13(17)7-10/h10,12-13H,5-8H2,1-4H3
• InChI Key: CGXATWIPOMXJIC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃Br₂ClO
• Molecular Weight: 414.60 g/mol
• Exact Mass: 413.97837 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 4.70

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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.63%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.61%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.77%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.02%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	86.30%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.25%	91.11%
CHEMBL1871	P10275	Androgen Receptor	84.42%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.81%	92.94%
CHEMBL259	P32245	Melanocortin receptor 4	80.65%	95.38%

Plants that contains it

• Cyclocarya paliurus
• Populus tremula

Cross-Links

• PubChem: 14314397
• LOTUS: LTS0075687
• wikiData: Q27271129