1-[(3E)-3-(chloromethylidene)-6-hydroxy-1-benzoxepin-7-yl]ethanone

Details

• Internal ID: e5d605b3-6d27-4ffe-b74e-b45ac65ce0da
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: 1-[(3E)-3-(chloromethylidene)-6-hydroxy-1-benzoxepin-7-yl]ethanone
• InChI: InChI=1S/C13H11ClO3/c1-8(15)10-4-5-12-11(13(10)16)3-2-9(6-14)7-17-12/h2-6,16H,7H2,1H3/b9-6+
• InChI Key: VJBAYCOWPLRVFA-RMKNXTFCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₁ClO₃
• Molecular Weight: 250.68 g/mol
• Exact Mass: 250.0396719 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

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	+	0.8194	81.94%
Blood Brain Barrier	+	0.5178	51.78%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7404	74.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9167	91.67%
OATP1B3 inhibitior	+	0.9735	97.35%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6836	68.36%
P-glycoprotein inhibitior	-	0.9207	92.07%
P-glycoprotein substrate	-	0.8041	80.41%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8339	83.39%
CYP3A4 inhibition	-	0.7853	78.53%
CYP2C9 inhibition	-	0.6404	64.04%
CYP2C19 inhibition	+	0.6450	64.50%
CYP2D6 inhibition	-	0.8702	87.02%
CYP1A2 inhibition	+	0.8679	86.79%
CYP2C8 inhibition	-	0.7945	79.45%
CYP inhibitory promiscuity	+	0.5602	56.02%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7474	74.74%
Carcinogenicity (trinary)	Non-required	0.5940	59.40%
Eye corrosion	-	0.8844	88.44%
Eye irritation	+	0.8608	86.08%
Skin irritation	+	0.5500	55.00%
Skin corrosion	-	0.8512	85.12%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5797	57.97%
Micronuclear	+	0.6899	68.99%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.5506	55.06%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5146	51.46%
Acute Oral Toxicity (c)	II	0.4512	45.12%
Estrogen receptor binding	+	0.9576	95.76%
Androgen receptor binding	+	0.7682	76.82%
Thyroid receptor binding	+	0.5881	58.81%
Glucocorticoid receptor binding	+	0.8782	87.82%
Aromatase binding	+	0.8097	80.97%
PPAR gamma	+	0.8383	83.83%
Honey bee toxicity	-	0.9141	91.41%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.52%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.61%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.17%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.84%	93.10%
CHEMBL3401	O75469	Pregnane X receptor	85.88%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.60%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.31%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.97%	89.00%
CHEMBL4208	P20618	Proteasome component C5	82.52%	90.00%
CHEMBL2581	P07339	Cathepsin D	82.23%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.60%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10848327
• LOTUS: LTS0242582
• wikiData: Q105287138