(E)-6-[(3E)-3-(chloromethylidene)-1-benzoxepin-7-yl]hex-5-en-2-one

Details

• Internal ID: c0a607a0-dedf-4903-8fb9-219765674542
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: (E)-6-[(3E)-3-(chloromethylidene)-1-benzoxepin-7-yl]hex-5-en-2-one
• InChI: InChI=1S/C17H17ClO2/c1-13(19)4-2-3-5-14-7-9-17-16(10-14)8-6-15(11-18)12-20-17/h3,5-11H,2,4,12H2,1H3/b5-3+,15-11+
• InChI Key: DBBBHLJRGKIANZ-XPTVKTJVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₇ClO₂
• Molecular Weight: 288.80 g/mol
• Exact Mass: 288.0917075 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 4.60
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8447	84.47%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5702	57.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9128	91.28%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9678	96.78%
P-glycoprotein inhibitior	-	0.7324	73.24%
P-glycoprotein substrate	-	0.7523	75.23%
CYP3A4 substrate	+	0.5553	55.53%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.7189	71.89%
CYP3A4 inhibition	-	0.7524	75.24%
CYP2C9 inhibition	-	0.6882	68.82%
CYP2C19 inhibition	+	0.6802	68.02%
CYP2D6 inhibition	-	0.8126	81.26%
CYP1A2 inhibition	+	0.8864	88.64%
CYP2C8 inhibition	-	0.7492	74.92%
CYP inhibitory promiscuity	+	0.6530	65.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7056	70.56%
Carcinogenicity (trinary)	Non-required	0.6119	61.19%
Eye corrosion	-	0.8448	84.48%
Eye irritation	-	0.8003	80.03%
Skin irritation	-	0.5481	54.81%
Skin corrosion	-	0.8207	82.07%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8354	83.54%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.6806	68.06%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.5520	55.20%
Acute Oral Toxicity (c)	III	0.6777	67.77%
Estrogen receptor binding	+	0.8904	89.04%
Androgen receptor binding	+	0.8042	80.42%
Thyroid receptor binding	+	0.6131	61.31%
Glucocorticoid receptor binding	+	0.6254	62.54%
Aromatase binding	+	0.8619	86.19%
PPAR gamma	+	0.6781	67.81%
Honey bee toxicity	-	0.8512	85.12%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5348	53.48%
Fish aquatic toxicity	+	0.9462	94.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.09%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.95%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.33%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.03%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.53%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	88.46%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.08%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.35%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.97%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.95%	89.00%
CHEMBL2581	P07339	Cathepsin D	83.75%	98.95%
CHEMBL4208	P20618	Proteasome component C5	83.70%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11483113
• LOTUS: LTS0208654
• wikiData: Q104974195