(1S,2S,4R)-4-bromo-2-chloro-1-[(E)-2-chloroethenyl]-1-methyl-5-methylidenecyclohexane

Details

• Internal ID: 107d0781-71dc-46dd-8e74-a64d77744d51
• Taxonomy: Organohalogen compounds > Vinyl halides > Vinyl chlorides
• IUPAC Name: (1S,2S,4R)-4-bromo-2-chloro-1-[(E)-2-chloroethenyl]-1-methyl-5-methylidenecyclohexane
• InChI: InChI=1S/C10H13BrCl2/c1-7-6-10(2,3-4-12)9(13)5-8(7)11/h3-4,8-9H,1,5-6H2,2H3/b4-3+/t8-,9+,10-/m1/s1
• InChI Key: GIKUYJNVOHPPPU-DXQGWMINSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃BrCl₂
• Molecular Weight: 284.02 g/mol
• Exact Mass: 281.95777 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.47
• 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	+	0.9877	98.77%
Caco-2	+	0.7359	73.59%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5744	57.44%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8804	88.04%
OATP1B3 inhibitior	+	0.9297	92.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8780	87.80%
P-glycoprotein inhibitior	-	0.9688	96.88%
P-glycoprotein substrate	-	0.8984	89.84%
CYP3A4 substrate	+	0.5574	55.74%
CYP2C9 substrate	-	0.5966	59.66%
CYP2D6 substrate	-	0.7988	79.88%
CYP3A4 inhibition	+	0.5434	54.34%
CYP2C9 inhibition	-	0.5926	59.26%
CYP2C19 inhibition	-	0.6147	61.47%
CYP2D6 inhibition	-	0.8967	89.67%
CYP1A2 inhibition	-	0.6825	68.25%
CYP2C8 inhibition	-	0.7311	73.11%
CYP inhibitory promiscuity	-	0.5924	59.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5471	54.71%
Carcinogenicity (trinary)	Non-required	0.6204	62.04%
Eye corrosion	-	0.5724	57.24%
Eye irritation	-	0.9205	92.05%
Skin irritation	+	0.5445	54.45%
Skin corrosion	-	0.6493	64.93%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4857	48.57%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.7337	73.37%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7924	79.24%
Nephrotoxicity	+	0.8753	87.53%
Acute Oral Toxicity (c)	III	0.8117	81.17%
Estrogen receptor binding	-	0.9308	93.08%
Androgen receptor binding	-	0.6278	62.78%
Thyroid receptor binding	-	0.6987	69.87%
Glucocorticoid receptor binding	-	0.5581	55.81%
Aromatase binding	-	0.8455	84.55%
PPAR gamma	-	0.7759	77.59%
Honey bee toxicity	-	0.5324	53.24%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.8300	83.00%
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
CHEMBL221	P23219	Cyclooxygenase-1	94.78%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.39%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.47%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	89.58%	91.49%
CHEMBL2039	P27338	Monoamine oxidase B	89.11%	92.51%
CHEMBL230	P35354	Cyclooxygenase-2	85.91%	89.63%
CHEMBL240	Q12809	HERG	84.54%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.87%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.07%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.67%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.44%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101013562
• LOTUS: LTS0102716
• wikiData: Q105009078