(2R,3R,5S)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane

Details

• Internal ID: afb22107-50e9-4c96-a355-18ee9a7daa78
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (2R,3R,5S)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane
• InChI: InChI=1S/C10H15BrCl2O/c1-9(2)7(11)6-8(13)10(3,14-9)4-5-12/h4-5,7-8H,6H2,1-3H3/b5-4+/t7-,8+,10+/m0/s1
• InChI Key: UZDVEPSWHCPIPM-BAZKGXGOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅BrCl₂O
• Molecular Weight: 302.03 g/mol
• Exact Mass: 299.96833 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 4.07
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.7190	71.90%
Blood Brain Barrier	+	0.9271	92.71%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4810	48.10%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.8921	89.21%
OATP1B3 inhibitior	+	0.9538	95.38%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9452	94.52%
P-glycoprotein inhibitior	-	0.9505	95.05%
P-glycoprotein substrate	-	0.9519	95.19%
CYP3A4 substrate	+	0.5435	54.35%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.7766	77.66%
CYP3A4 inhibition	-	0.8597	85.97%
CYP2C9 inhibition	-	0.5590	55.90%
CYP2C19 inhibition	+	0.5631	56.31%
CYP2D6 inhibition	-	0.9143	91.43%
CYP1A2 inhibition	-	0.6368	63.68%
CYP2C8 inhibition	-	0.8504	85.04%
CYP inhibitory promiscuity	-	0.5267	52.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6789	67.89%
Carcinogenicity (trinary)	Non-required	0.5661	56.61%
Eye corrosion	-	0.8155	81.55%
Eye irritation	-	0.8661	86.61%
Skin irritation	+	0.6292	62.92%
Skin corrosion	-	0.7789	77.89%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5542	55.42%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.5753	57.53%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.7530	75.30%
Nephrotoxicity	+	0.8923	89.23%
Acute Oral Toxicity (c)	III	0.7030	70.30%
Estrogen receptor binding	-	0.8230	82.30%
Androgen receptor binding	-	0.7385	73.85%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5653	56.53%
Aromatase binding	-	0.8832	88.32%
PPAR gamma	-	0.7143	71.43%
Honey bee toxicity	-	0.4755	47.55%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9029	90.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.87%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.57%	89.34%
CHEMBL4040	P28482	MAP kinase ERK2	88.07%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.27%	96.09%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.22%	95.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.06%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.39%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	82.48%	94.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.35%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.23%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10086246
• LOTUS: LTS0178225
• wikiData: Q105282123