[3-(Chloromethylidene)-1-benzoxepin-7-yl]methyl hexadecanoate

Details

• Internal ID: 0a0a331c-67ba-41fd-9e7b-ed626c760d35
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: [3-(chloromethylidene)-1-benzoxepin-7-yl]methyl hexadecanoate
• InChI: InChI=1S/C28H41ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(30)32-22-24-17-19-27-26(20-24)18-16-25(21-29)23-31-27/h16-21H,2-15,22-23H2,1H3
• InChI Key: YPTVDLJCTDDJNW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₁ClO₃
• Molecular Weight: 461.10 g/mol
• Exact Mass: 460.2744229 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 9.90
• Atomic LogP (AlogP): 8.74
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 16

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	-	0.5982	59.82%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5882	58.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8969	89.69%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9617	96.17%
P-glycoprotein inhibitior	+	0.6776	67.76%
P-glycoprotein substrate	-	0.6099	60.99%
CYP3A4 substrate	+	0.6107	61.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8110	81.10%
CYP3A4 inhibition	-	0.7631	76.31%
CYP2C9 inhibition	-	0.6394	63.94%
CYP2C19 inhibition	+	0.7164	71.64%
CYP2D6 inhibition	-	0.8219	82.19%
CYP1A2 inhibition	+	0.7506	75.06%
CYP2C8 inhibition	+	0.6995	69.95%
CYP inhibitory promiscuity	+	0.7225	72.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7356	73.56%
Carcinogenicity (trinary)	Non-required	0.5713	57.13%
Eye corrosion	-	0.9425	94.25%
Eye irritation	-	0.8691	86.91%
Skin irritation	-	0.7951	79.51%
Skin corrosion	-	0.9329	93.29%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9168	91.68%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.5545	55.45%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5246	52.46%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6459	64.59%
Acute Oral Toxicity (c)	III	0.4621	46.21%
Estrogen receptor binding	+	0.8436	84.36%
Androgen receptor binding	+	0.7485	74.85%
Thyroid receptor binding	-	0.5248	52.48%
Glucocorticoid receptor binding	+	0.5746	57.46%
Aromatase binding	+	0.5641	56.41%
PPAR gamma	-	0.5108	51.08%
Honey bee toxicity	-	0.8625	86.25%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.8323	83.23%
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	98.44%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.54%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.80%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.45%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.78%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.33%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.72%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.79%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	87.54%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	87.38%	89.63%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.36%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.29%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.53%	100.00%
CHEMBL3891	P07384	Calpain 1	82.06%	93.04%
CHEMBL240	Q12809	HERG	81.82%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.47%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74325464
• LOTUS: LTS0250255
• wikiData: Q105351853