[1-(3-bromo-5-chloro-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl)-2-chlorohex-3-en-5-ynyl] acetate

Details

• Internal ID: 4463c757-693f-4cf5-81e1-1b03db24e817
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: [1-(3-bromo-5-chloro-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl)-2-chlorohex-3-en-5-ynyl] acetate
• SMILES (Canonical): CCC1C(CC(=CCC(O1)C(C(C=CC#C)Cl)OC(=O)C)Cl)Br
• SMILES (Isomeric): CCC1C(CC(=CCC(O1)C(C(C=CC#C)Cl)OC(=O)C)Cl)Br
• InChI: InChI=1S/C17H21BrCl2O3/c1-4-6-7-14(20)17(22-11(3)21)16-9-8-12(19)10-13(18)15(5-2)23-16/h1,6-8,13-17H,5,9-10H2,2-3H3
• InChI Key: YJTPAUDBSKEZCC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₁BrCl₂O₃
• Molecular Weight: 424.20 g/mol
• Exact Mass: 422.00511 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.56
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	-	0.6528	65.28%
Blood Brain Barrier	+	0.6771	67.71%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6362	63.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8481	84.81%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6669	66.69%
P-glycoprotein inhibitior	-	0.6693	66.93%
P-glycoprotein substrate	-	0.7576	75.76%
CYP3A4 substrate	+	0.6385	63.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8668	86.68%
CYP3A4 inhibition	-	0.6573	65.73%
CYP2C9 inhibition	-	0.6461	64.61%
CYP2C19 inhibition	-	0.5668	56.68%
CYP2D6 inhibition	-	0.9132	91.32%
CYP1A2 inhibition	-	0.6269	62.69%
CYP2C8 inhibition	+	0.5196	51.96%
CYP inhibitory promiscuity	+	0.6821	68.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6334	63.34%
Carcinogenicity (trinary)	Non-required	0.4997	49.97%
Eye corrosion	-	0.8649	86.49%
Eye irritation	-	0.9926	99.26%
Skin irritation	-	0.6987	69.87%
Skin corrosion	-	0.8867	88.67%
Ames mutagenesis	-	0.5870	58.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6980	69.80%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.6140	61.40%
skin sensitisation	+	0.5422	54.22%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.8099	80.99%
Acute Oral Toxicity (c)	III	0.5508	55.08%
Estrogen receptor binding	+	0.7430	74.30%
Androgen receptor binding	-	0.6394	63.94%
Thyroid receptor binding	+	0.5364	53.64%
Glucocorticoid receptor binding	+	0.5655	56.55%
Aromatase binding	-	0.5251	52.51%
PPAR gamma	+	0.5840	58.40%
Honey bee toxicity	-	0.7132	71.32%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5145	51.45%
Fish aquatic toxicity	+	0.9892	98.92%

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	97.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.02%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	96.22%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.07%	94.45%
CHEMBL2039	P27338	Monoamine oxidase B	94.42%	92.51%
CHEMBL2581	P07339	Cathepsin D	93.63%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.36%	89.34%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.43%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.84%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.39%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.11%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	82.29%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.80%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.34%	97.21%
CHEMBL5957	P21589	5'-nucleotidase	80.43%	97.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74052102
• LOTUS: LTS0012943
• wikiData: Q105349478