(1S,2R,7R,10R)-4-ethyl-6-oxa-13-azatricyclo[8.2.1.02,7]tridec-4-en-3-one

Details

• Internal ID: 77f246d3-c24e-4125-b5fa-859d5c3f5383
• Taxonomy: Organoheterocyclic compounds > Azepanes
• IUPAC Name: (1S,2R,7R,10R)-4-ethyl-6-oxa-13-azatricyclo[8.2.1.02,7]tridec-4-en-3-one
• InChI: InChI=1S/C13H19NO2/c1-2-8-7-16-11-6-4-9-3-5-10(14-9)12(11)13(8)15/h7,9-12,14H,2-6H2,1H3/t9-,10+,11-,12-/m1/s1
• InChI Key: UPJMEZGEIAXDEQ-WRWGMCAJSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉NO₂
• Molecular Weight: 221.29 g/mol
• Exact Mass: 221.141578849 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• (1S,2R,7R,10R)-4-ethyl-6-oxa-13-azatricyclo[8.2.1.02,7]tridec-4-en-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8152	81.52%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5291	52.91%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9134	91.34%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8825	88.25%
P-glycoprotein inhibitior	-	0.9402	94.02%
P-glycoprotein substrate	-	0.8186	81.86%
CYP3A4 substrate	-	0.5360	53.60%
CYP2C9 substrate	-	0.8010	80.10%
CYP2D6 substrate	-	0.7294	72.94%
CYP3A4 inhibition	-	0.8661	86.61%
CYP2C9 inhibition	-	0.8196	81.96%
CYP2C19 inhibition	-	0.7660	76.60%
CYP2D6 inhibition	-	0.8613	86.13%
CYP1A2 inhibition	-	0.6290	62.90%
CYP2C8 inhibition	-	0.8946	89.46%
CYP inhibitory promiscuity	-	0.6295	62.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5923	59.23%
Eye corrosion	-	0.9749	97.49%
Eye irritation	-	0.9347	93.47%
Skin irritation	-	0.7496	74.96%
Skin corrosion	-	0.9230	92.30%
Ames mutagenesis	-	0.5737	57.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5155	51.55%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.6303	63.03%
skin sensitisation	-	0.7880	78.80%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5161	51.61%
Acute Oral Toxicity (c)	III	0.6054	60.54%
Estrogen receptor binding	-	0.5385	53.85%
Androgen receptor binding	-	0.4852	48.52%
Thyroid receptor binding	+	0.5226	52.26%
Glucocorticoid receptor binding	-	0.7011	70.11%
Aromatase binding	-	0.7911	79.11%
PPAR gamma	-	0.7275	72.75%
Honey bee toxicity	-	0.9059	90.59%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.6265	62.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.11%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.66%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.07%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.96%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.27%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.75%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.17%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.27%	92.94%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.94%	97.23%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	80.40%	94.55%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15460497
• LOTUS: LTS0167638
• wikiData: Q105276831