1-[7-(1-Bromopropyl)-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl acetate

Details

• Internal ID: bf14a0c1-cf3e-478a-8d12-0d3e60c8f8db
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: 1-[7-(1-bromopropyl)-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl acetate
• InChI: InChI=1S/C17H23BrO3/c1-4-6-7-11-16(20-13(3)19)17-12-9-8-10-15(21-17)14(18)5-2/h1,6-9,14-17H,5,10-12H2,2-3H3
• InChI Key: OELZRAJPVXSYFO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃BrO₃
• Molecular Weight: 355.30 g/mol
• Exact Mass: 354.08306 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.77
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.5747	57.47%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8626	86.26%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6289	62.89%
P-glycoprotein inhibitior	-	0.7507	75.07%
P-glycoprotein substrate	-	0.8612	86.12%
CYP3A4 substrate	+	0.5538	55.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8684	86.84%
CYP3A4 inhibition	-	0.8176	81.76%
CYP2C9 inhibition	-	0.7139	71.39%
CYP2C19 inhibition	-	0.6767	67.67%
CYP2D6 inhibition	-	0.9206	92.06%
CYP1A2 inhibition	-	0.6267	62.67%
CYP2C8 inhibition	-	0.7765	77.65%
CYP inhibitory promiscuity	-	0.5855	58.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5646	56.46%
Carcinogenicity (trinary)	Non-required	0.5610	56.10%
Eye corrosion	-	0.6112	61.12%
Eye irritation	-	0.9917	99.17%
Skin irritation	-	0.6430	64.30%
Skin corrosion	-	0.8420	84.20%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6764	67.64%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5711	57.11%
skin sensitisation	+	0.6604	66.04%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.6087	60.87%
Acute Oral Toxicity (c)	III	0.6468	64.68%
Estrogen receptor binding	+	0.7576	75.76%
Androgen receptor binding	-	0.6785	67.85%
Thyroid receptor binding	-	0.5194	51.94%
Glucocorticoid receptor binding	+	0.6511	65.11%
Aromatase binding	-	0.5734	57.34%
PPAR gamma	+	0.5850	58.50%
Honey bee toxicity	-	0.8700	87.00%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5445	54.45%
Fish aquatic toxicity	+	0.9608	96.08%

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	97.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.56%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.51%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.23%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.36%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.00%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.90%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.90%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.79%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.22%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.14%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.01%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.24%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163098545
• LOTUS: LTS0193601
• wikiData: Q105190368