C10H14Br2Cl2

Details

• Internal ID: c39a6bd9-0354-4ab6-82d7-08bd022cb345
• Taxonomy: Organohalogen compounds > Alkyl halides > Cyclohexyl halides
• IUPAC Name: (1S,2S,4R,5S)-2-bromo-1-[(E)-2-bromoethenyl]-4,5-dichloro-1,5-dimethylcyclohexane
• InChI: InChI=1S/C10H14Br2Cl2/c1-9(3-4-11)6-10(2,14)8(13)5-7(9)12/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8+,9+,10-/m0/s1
• InChI Key: IRLVZQNJQWALFU-VQIRCWNTSA-N
• Popularity: 2 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: 4.80
• 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	+	0.6284	62.84%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5318	53.18%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9001	90.01%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9159	91.59%
P-glycoprotein inhibitior	-	0.9513	95.13%
P-glycoprotein substrate	-	0.9462	94.62%
CYP3A4 substrate	+	0.5494	54.94%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.7908	79.08%
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	-	0.8755	87.55%
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	-	0.8773	87.73%
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	-	0.5422	54.22%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6449	64.49%
skin sensitisation	+	0.8196	81.96%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.7145	71.45%
Mitochondrial toxicity	-	0.6713	67.13%
Nephrotoxicity	+	0.7065	70.65%
Acute Oral Toxicity (c)	III	0.6253	62.53%
Estrogen receptor binding	-	0.6613	66.13%
Androgen receptor binding	-	0.6230	62.30%
Thyroid receptor binding	-	0.5203	52.03%
Glucocorticoid receptor binding	-	0.6119	61.19%
Aromatase binding	-	0.8013	80.13%
PPAR gamma	-	0.7294	72.94%
Honey bee toxicity	+	0.5902	59.02%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.8400	84.00%
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	93.46%	95.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.69%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.04%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.33%	89.34%
CHEMBL1937	Q92769	Histone deacetylase 2	87.75%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	87.61%	90.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.12%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.64%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	85.06%	89.63%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.97%	96.61%
CHEMBL2039	P27338	Monoamine oxidase B	84.23%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.77%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.89%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23426778
• LOTUS: LTS0065598
• wikiData: Q105118949