[(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate

Details

• Internal ID: 8a449c67-5f18-4400-b77b-9ad89f43778d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate
• InChI: InChI=1S/C12H17Br3Cl2O2/c1-7(10(17)11(13)14)4-5-9(19-8(2)18)12(3,15)6-16/h4,9-11H,5-6H2,1-3H3/b7-4+/t9-,10+,12+/m1/s1
• InChI Key: DTCZNJROCVEBBU-IDMNJFIWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇Br₃Cl₂O₂
• Molecular Weight: 503.90 g/mol
• Exact Mass: 501.81352 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.37
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	-	0.6105	61.05%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7460	74.60%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9125	91.25%
OATP1B3 inhibitior	+	0.9228	92.28%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5264	52.64%
P-glycoprotein inhibitior	-	0.9069	90.69%
P-glycoprotein substrate	-	0.8907	89.07%
CYP3A4 substrate	+	0.5574	55.74%
CYP2C9 substrate	-	0.6091	60.91%
CYP2D6 substrate	-	0.8664	86.64%
CYP3A4 inhibition	-	0.8048	80.48%
CYP2C9 inhibition	-	0.7919	79.19%
CYP2C19 inhibition	-	0.6437	64.37%
CYP2D6 inhibition	-	0.9027	90.27%
CYP1A2 inhibition	-	0.6484	64.84%
CYP2C8 inhibition	-	0.7310	73.10%
CYP inhibitory promiscuity	-	0.7478	74.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6221	62.21%
Carcinogenicity (trinary)	Non-required	0.4821	48.21%
Eye corrosion	+	0.5265	52.65%
Eye irritation	-	0.9658	96.58%
Skin irritation	+	0.5907	59.07%
Skin corrosion	-	0.9224	92.24%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.7651	76.51%
skin sensitisation	+	0.7478	74.78%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.8111	81.11%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.7456	74.56%
Acute Oral Toxicity (c)	III	0.6957	69.57%
Estrogen receptor binding	+	0.6180	61.80%
Androgen receptor binding	-	0.7321	73.21%
Thyroid receptor binding	+	0.5218	52.18%
Glucocorticoid receptor binding	-	0.6319	63.19%
Aromatase binding	+	0.5339	53.39%
PPAR gamma	+	0.7073	70.73%
Honey bee toxicity	-	0.6690	66.90%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9764	97.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.47%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.80%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.62%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.75%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.21%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.25%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.07%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.29%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.70%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.75%	92.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.53%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162892990
• LOTUS: LTS0141521
• wikiData: Q104988204