(4R)-2,4-dibromo-1-[(1S)-2-bromo-1-chloroethyl]-3,3-dimethylcyclohexene

Details

• Internal ID: 99d0dbb0-0907-46a6-9199-93eef91834cd
• Taxonomy: Organohalogen compounds > Vinyl halides > Vinyl bromides
• IUPAC Name: (4R)-2,4-dibromo-1-[(1S)-2-bromo-1-chloroethyl]-3,3-dimethylcyclohexene
• InChI: InChI=1S/C10H14Br3Cl/c1-10(2)8(12)4-3-6(9(10)13)7(14)5-11/h7-8H,3-5H2,1-2H3/t7-,8-/m1/s1
• InChI Key: CYZCHHADPFRZIU-HTQZYQBOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄Br₃Cl
• Molecular Weight: 409.38 g/mol
• Exact Mass: 407.83137 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 5.22
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	+	0.7069	70.69%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5264	52.64%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.9358	93.58%
OATP1B3 inhibitior	+	0.8870	88.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8228	82.28%
P-glycoprotein inhibitior	-	0.9312	93.12%
P-glycoprotein substrate	-	0.8808	88.08%
CYP3A4 substrate	+	0.5143	51.43%
CYP2C9 substrate	-	0.5957	59.57%
CYP2D6 substrate	-	0.7830	78.30%
CYP3A4 inhibition	-	0.8823	88.23%
CYP2C9 inhibition	-	0.7604	76.04%
CYP2C19 inhibition	-	0.6681	66.81%
CYP2D6 inhibition	-	0.8793	87.93%
CYP1A2 inhibition	-	0.7157	71.57%
CYP2C8 inhibition	-	0.9399	93.99%
CYP inhibitory promiscuity	-	0.5744	57.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7135	71.35%
Carcinogenicity (trinary)	Non-required	0.5743	57.43%
Eye corrosion	-	0.7850	78.50%
Eye irritation	+	0.6843	68.43%
Skin irritation	-	0.6551	65.51%
Skin corrosion	-	0.8826	88.26%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6447	64.47%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	+	0.7619	76.19%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.7914	79.14%
Nephrotoxicity	-	0.5814	58.14%
Acute Oral Toxicity (c)	III	0.5695	56.95%
Estrogen receptor binding	-	0.7658	76.58%
Androgen receptor binding	-	0.7062	70.62%
Thyroid receptor binding	-	0.5796	57.96%
Glucocorticoid receptor binding	-	0.5054	50.54%
Aromatase binding	-	0.7377	73.77%
PPAR gamma	-	0.6254	62.54%
Honey bee toxicity	-	0.7652	76.52%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.81%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.67%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.25%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	89.07%	89.63%
CHEMBL2581	P07339	Cathepsin D	87.61%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.73%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.82%	94.45%
CHEMBL1871	P10275	Androgen Receptor	84.18%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.06%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.84%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.26%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162859316
• LOTUS: LTS0050407
• wikiData: Q104972614