[2-(4-Bromophenyl)-2-oxoethyl] dec-4-enoate

Details

• Internal ID: e9796b63-fd46-4e71-a9c6-1489dccaaedd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] dec-4-enoate
• InChI: InChI=1S/C18H23BrO3/c1-2-3-4-5-6-7-8-9-18(21)22-14-17(20)15-10-12-16(19)13-11-15/h6-7,10-13H,2-5,8-9,14H2,1H3
• InChI Key: JCEAIQGYEXEJCO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₃BrO₃
• Molecular Weight: 367.30 g/mol
• Exact Mass: 366.08306 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.09
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.6626	66.26%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7140	71.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7349	73.49%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6943	69.43%
P-glycoprotein inhibitior	-	0.6580	65.80%
P-glycoprotein substrate	-	0.8687	86.87%
CYP3A4 substrate	-	0.5340	53.40%
CYP2C9 substrate	-	0.7904	79.04%
CYP2D6 substrate	-	0.8572	85.72%
CYP3A4 inhibition	-	0.8077	80.77%
CYP2C9 inhibition	-	0.5477	54.77%
CYP2C19 inhibition	+	0.5081	50.81%
CYP2D6 inhibition	-	0.9080	90.80%
CYP1A2 inhibition	+	0.6107	61.07%
CYP2C8 inhibition	+	0.6222	62.22%
CYP inhibitory promiscuity	-	0.5813	58.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7650	76.50%
Carcinogenicity (trinary)	Non-required	0.5327	53.27%
Eye corrosion	-	0.8755	87.55%
Eye irritation	-	0.5940	59.40%
Skin irritation	-	0.7066	70.66%
Skin corrosion	-	0.9635	96.35%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7824	78.24%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.6292	62.92%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.6701	67.01%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.7471	74.71%
Acute Oral Toxicity (c)	III	0.6037	60.37%
Estrogen receptor binding	+	0.7223	72.23%
Androgen receptor binding	-	0.7178	71.78%
Thyroid receptor binding	-	0.5861	58.61%
Glucocorticoid receptor binding	-	0.4770	47.70%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6911	69.11%
Honey bee toxicity	-	0.9725	97.25%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.7800	78.00%
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
CHEMBL3060	Q9Y345	Glycine transporter 2	98.16%	99.17%
CHEMBL240	Q12809	HERG	94.94%	89.76%
CHEMBL1781	P11387	DNA topoisomerase I	91.59%	97.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.18%	85.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.16%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.46%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.32%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.23%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.64%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.47%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.91%	100.00%
CHEMBL3891	P07384	Calpain 1	83.55%	93.04%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.24%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	82.05%	94.73%
CHEMBL4208	P20618	Proteasome component C5	81.22%	90.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.85%	100.00%

Plants that contains it

• Neolitsea sericea

Cross-Links

• PubChem: 163047434
• LOTUS: LTS0121582
• wikiData: Q105124758