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

Details

• Internal ID: 70665271-0500-4671-b273-d8b21934f32c
• Taxonomy: Organohalogen compounds > Alkyl halides > Cyclohexyl halides
• IUPAC Name: (1R,2S,4S,5R)-2,4-dibromo-1-chloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane
• SMILES (Canonical): CC1(CC(C(CC1Br)Br)(C)Cl)C=CCl
• SMILES (Isomeric): C[C@@]1(C[C@@]([C@H](C[C@@H]1Br)Br)(C)Cl)/C=C/Cl
• InChI: InChI=1S/C10H14Br2Cl2/c1-9(3-4-13)6-10(2,14)8(12)5-7(9)11/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8-,9-,10+/m0/s1
• InChI Key: IBWBTIUOMWLVDJ-WBSNBJSJSA-N
• Popularity: 0 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: 4.90
• 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	+	0.6752	67.52%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5318	53.18%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9377	93.77%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9329	93.29%
P-glycoprotein inhibitior	-	0.9466	94.66%
P-glycoprotein substrate	-	0.9516	95.16%
CYP3A4 substrate	+	0.5205	52.05%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.7944	79.44%
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	-	0.9072	90.72%
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	-	0.9309	93.09%
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	-	0.5072	50.72%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6801	68.01%
skin sensitisation	+	0.8196	81.96%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.7145	71.45%
Mitochondrial toxicity	-	0.6713	67.13%
Nephrotoxicity	+	0.7633	76.33%
Acute Oral Toxicity (c)	III	0.6253	62.53%
Estrogen receptor binding	-	0.9038	90.38%
Androgen receptor binding	-	0.6176	61.76%
Thyroid receptor binding	-	0.6078	60.78%
Glucocorticoid receptor binding	-	0.6937	69.37%
Aromatase binding	-	0.8421	84.21%
PPAR gamma	-	0.7265	72.65%
Honey bee toxicity	-	0.5744	57.44%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
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
CHEMBL284	P27487	Dipeptidyl peptidase IV	94.02%	95.69%
CHEMBL221	P23219	Cyclooxygenase-1	93.27%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.55%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.24%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.47%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	83.83%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.11%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.84%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.72%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.30%	89.34%

Plants that contains it

• Pedicularis spicata

Cross-Links

• PubChem: 21631041
• LOTUS: LTS0106582
• wikiData: Q105103031