(1R,2S,4S,5R)-1,4-dibromo-5-chloro-2-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane

Details

• Internal ID: 3308922f-9825-4aaa-a6fb-d44e747a4992
• Taxonomy: Organohalogen compounds > Alkyl halides > Cyclohexyl halides
• IUPAC Name: (1R,2S,4S,5R)-1,4-dibromo-5-chloro-2-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane
• InChI: InChI=1S/C10H14Br2Cl2/c1-9(12)6-10(2,14)8(11)5-7(9)3-4-13/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8+,9-,10-/m1/s1
• InChI Key: FMMSUHFXIOENCO-YEBTWRFZSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄Br₂Cl₂
• Molecular Weight: 364.93 g/mol
• Exact Mass: 363.88188 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 5.06
• H-Bond Acceptor: 0
• 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	+	0.9905	99.05%
Caco-2	-	0.5184	51.84%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5318	53.18%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9517	95.17%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9328	93.28%
P-glycoprotein inhibitior	-	0.9543	95.43%
P-glycoprotein substrate	-	0.8950	89.50%
CYP3A4 substrate	+	0.5543	55.43%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.7850	78.50%
CYP3A4 inhibition	-	0.6314	63.14%
CYP2C9 inhibition	-	0.7111	71.11%
CYP2C19 inhibition	-	0.6959	69.59%
CYP2D6 inhibition	-	0.8879	88.79%
CYP1A2 inhibition	-	0.6943	69.43%
CYP2C8 inhibition	-	0.8702	87.02%
CYP inhibitory promiscuity	-	0.6872	68.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5471	54.71%
Carcinogenicity (trinary)	Non-required	0.6178	61.78%
Eye corrosion	+	0.5280	52.80%
Eye irritation	-	0.9523	95.23%
Skin irritation	+	0.5574	55.74%
Skin corrosion	-	0.8128	81.28%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5120	51.20%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6301	63.01%
skin sensitisation	+	0.8196	81.96%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.7145	71.45%
Mitochondrial toxicity	-	0.6713	67.13%
Nephrotoxicity	+	0.8253	82.53%
Acute Oral Toxicity (c)	III	0.6253	62.53%
Estrogen receptor binding	-	0.8593	85.93%
Androgen receptor binding	-	0.7031	70.31%
Thyroid receptor binding	-	0.6172	61.72%
Glucocorticoid receptor binding	-	0.6413	64.13%
Aromatase binding	-	0.7952	79.52%
PPAR gamma	-	0.7571	75.71%
Honey bee toxicity	-	0.5000	50.00%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.38%	89.34%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.87%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.20%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.19%	85.30%
CHEMBL1937	Q92769	Histone deacetylase 2	85.06%	94.75%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.67%	85.11%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.31%	95.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.08%	91.11%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	83.71%	95.42%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.11%	98.99%
CHEMBL221	P23219	Cyclooxygenase-1	83.08%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.07%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.30%	96.77%
CHEMBL301	P24941	Cyclin-dependent kinase 2	81.18%	91.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.18%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21637494
• LOTUS: LTS0012454
• wikiData: Q104997920