[3-(Chloromethylidene)-1-benzoxepin-7-yl]methoxy-trimethylsilane

Details

• Internal ID: 9b445bd1-6ea8-40d8-ba34-7ae28962deb5
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: [3-(chloromethylidene)-1-benzoxepin-7-yl]methoxy-trimethylsilane
• InChI: InChI=1S/C15H19ClO2Si/c1-19(2,3)18-11-12-5-7-15-14(8-12)6-4-13(9-16)10-17-15/h4-9H,10-11H2,1-3H3
• InChI Key: CGZGBAAUOBCBKG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉ClO₂Si
• Molecular Weight: 294.85 g/mol
• Exact Mass: 294.0842841 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 4.57
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9658	96.58%
Caco-2	+	0.8196	81.96%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5140	51.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9422	94.22%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6784	67.84%
P-glycoprotein inhibitior	-	0.9141	91.41%
P-glycoprotein substrate	-	0.7277	72.77%
CYP3A4 substrate	+	0.5368	53.68%
CYP2C9 substrate	+	0.6202	62.02%
CYP2D6 substrate	-	0.6706	67.06%
CYP3A4 inhibition	-	0.8698	86.98%
CYP2C9 inhibition	-	0.7239	72.39%
CYP2C19 inhibition	+	0.5292	52.92%
CYP2D6 inhibition	-	0.8283	82.83%
CYP1A2 inhibition	+	0.5992	59.92%
CYP2C8 inhibition	+	0.5588	55.88%
CYP inhibitory promiscuity	+	0.5360	53.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6813	68.13%
Carcinogenicity (trinary)	Non-required	0.6227	62.27%
Eye corrosion	-	0.9308	93.08%
Eye irritation	+	0.5824	58.24%
Skin irritation	-	0.7400	74.00%
Skin corrosion	-	0.8882	88.82%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8355	83.55%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.6252	62.52%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6086	60.86%
Acute Oral Toxicity (c)	III	0.5422	54.22%
Estrogen receptor binding	+	0.6975	69.75%
Androgen receptor binding	+	0.6793	67.93%
Thyroid receptor binding	-	0.5275	52.75%
Glucocorticoid receptor binding	+	0.5530	55.30%
Aromatase binding	+	0.7219	72.19%
PPAR gamma	-	0.5077	50.77%
Honey bee toxicity	-	0.6650	66.50%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9434	94.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.79%	94.45%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	91.84%	89.44%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.81%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.62%	96.09%
CHEMBL2039	P27338	Monoamine oxidase B	90.15%	92.51%
CHEMBL2581	P07339	Cathepsin D	89.97%	98.95%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	89.00%	85.49%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.95%	93.40%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.73%	89.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.94%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.49%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.19%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.31%	96.77%
CHEMBL3401	O75469	Pregnane X receptor	82.82%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.29%	90.24%
CHEMBL4208	P20618	Proteasome component C5	82.27%	90.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.87%	95.78%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.35%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74325389
• LOTUS: LTS0266167
• wikiData: Q104958445