Plocamene C

Details

• Internal ID: cae167c0-4480-4b1a-a0a6-a033404d023d
• Taxonomy: Organohalogen compounds > Alkyl halides > Cyclohexyl halides
• IUPAC Name: (1R,2S,4S,5R)-1-bromo-4,5-dichloro-2-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane
• InChI: InChI=1S/C10H14BrCl3/c1-9(11)6-10(2,14)8(13)5-7(9)3-4-12/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8+,9-,10-/m1/s1
• InChI Key: BUKVVQOGNPNDJN-YEBTWRFZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄BrCl₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 317.93445 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.91
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 57566-88-8
• (1R,2S,4S,5R)-1-Bromo-4,5-dichloro-2-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane
• CHEBI:80935
• DTXSID50616473
• C17109
• Q27151436

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	+	0.5508	55.08%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.5318	53.18%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9210	92.10%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8972	89.72%
P-glycoprotein inhibitior	-	0.9570	95.70%
P-glycoprotein substrate	-	0.8664	86.64%
CYP3A4 substrate	+	0.5289	52.89%
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	-	0.7903	79.03%
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	-	0.9300	93.00%
Skin irritation	+	0.5574	55.74%
Skin corrosion	-	0.8128	81.28%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5148	51.48%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5676	56.76%
skin sensitisation	+	0.8196	81.96%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.7145	71.45%
Mitochondrial toxicity	-	0.6713	67.13%
Nephrotoxicity	+	0.8006	80.06%
Acute Oral Toxicity (c)	III	0.6253	62.53%
Estrogen receptor binding	-	0.7353	73.53%
Androgen receptor binding	-	0.7028	70.28%
Thyroid receptor binding	-	0.4872	48.72%
Glucocorticoid receptor binding	-	0.6036	60.36%
Aromatase binding	-	0.7466	74.66%
PPAR gamma	-	0.6324	63.24%
Honey bee toxicity	+	0.5752	57.52%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.8200	82.00%
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	92.36%	89.34%
CHEMBL301	P24941	Cyclin-dependent kinase 2	92.34%	91.23%
CHEMBL221	P23219	Cyclooxygenase-1	91.66%	90.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.66%	85.30%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.60%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.56%	96.09%
CHEMBL284	P27487	Dipeptidyl peptidase IV	83.75%	95.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.08%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.05%	91.11%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	82.09%	95.42%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.06%	92.86%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.69%	91.03%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.25%	92.88%
CHEMBL240	Q12809	HERG	80.06%	89.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.02%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21631049
• LOTUS: LTS0166614
• wikiData: Q27151436