[3-(Chloromethylidene)-6-hydroxy-1-benzoxepin-7-yl]methyl hexadecanoate

Details

• Internal ID: e777ea5c-53ae-42c1-83b1-f629fbd2163d
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: [3-(chloromethylidene)-6-hydroxy-1-benzoxepin-7-yl]methyl hexadecanoate
• InChI: InChI=1S/C28H41ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(30)33-22-24-17-19-26-25(28(24)31)18-16-23(20-29)21-32-26/h16-20,31H,2-15,21-22H2,1H3
• InChI Key: ZOPPMWXXWVZRMD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₁ClO₄
• Molecular Weight: 477.10 g/mol
• Exact Mass: 476.2693375 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 9.60
• Atomic LogP (AlogP): 8.45
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	-	0.7018	70.18%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7441	74.41%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8635	86.35%
OATP1B3 inhibitior	+	0.9253	92.53%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9383	93.83%
P-glycoprotein inhibitior	+	0.7000	70.00%
P-glycoprotein substrate	-	0.6260	62.60%
CYP3A4 substrate	+	0.6145	61.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8047	80.47%
CYP3A4 inhibition	-	0.6204	62.04%
CYP2C9 inhibition	-	0.7206	72.06%
CYP2C19 inhibition	+	0.6915	69.15%
CYP2D6 inhibition	-	0.8374	83.74%
CYP1A2 inhibition	+	0.7047	70.47%
CYP2C8 inhibition	+	0.6420	64.20%
CYP inhibitory promiscuity	-	0.6169	61.69%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8044	80.44%
Carcinogenicity (trinary)	Non-required	0.6217	62.17%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.8745	87.45%
Skin irritation	-	0.7690	76.90%
Skin corrosion	-	0.9471	94.71%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8366	83.66%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5908	59.08%
skin sensitisation	-	0.6838	68.38%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.4596	45.96%
Acute Oral Toxicity (c)	III	0.4124	41.24%
Estrogen receptor binding	+	0.8619	86.19%
Androgen receptor binding	+	0.7665	76.65%
Thyroid receptor binding	-	0.5083	50.83%
Glucocorticoid receptor binding	+	0.6066	60.66%
Aromatase binding	+	0.6478	64.78%
PPAR gamma	+	0.5379	53.79%
Honey bee toxicity	-	0.9238	92.38%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7623	76.23%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.71%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.97%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.87%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	95.21%	89.63%
CHEMBL2581	P07339	Cathepsin D	94.23%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.22%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.81%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	89.80%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	88.61%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.86%	96.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.11%	93.10%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.37%	92.08%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.25%	91.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.29%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162988190
• LOTUS: LTS0079700
• wikiData: Q104202632