3-(3-Phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one

Details

• Internal ID: b84aa499-c417-4cbb-8cc6-1ec9bd93fda0
• Taxonomy: Organoheterocyclic compounds > Piperidines > N-acylpiperidines
• IUPAC Name: 3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one
• InChI: InChI=1S/C14H15NO3/c16-12(7-6-10-4-2-1-3-5-10)15-9-8-11-13(18-11)14(15)17/h1-5,11,13H,6-9H2
• InChI Key: MRTPCEFFFZFDGL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₅NO₃
• Molecular Weight: 245.27 g/mol
• Exact Mass: 245.10519334 g/mol
• Topological Polar Surface Area (TPSA): 49.90 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.15
• H-Bond Acceptor: 3
• 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	+	0.9265	92.65%
Caco-2	+	0.7690	76.90%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7430	74.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9065	90.65%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.6810	68.10%
P-glycoprotein inhibitior	-	0.9070	90.70%
P-glycoprotein substrate	-	0.7956	79.56%
CYP3A4 substrate	-	0.5327	53.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7461	74.61%
CYP3A4 inhibition	-	0.9340	93.40%
CYP2C9 inhibition	-	0.7808	78.08%
CYP2C19 inhibition	-	0.5551	55.51%
CYP2D6 inhibition	-	0.9311	93.11%
CYP1A2 inhibition	-	0.6635	66.35%
CYP2C8 inhibition	-	0.8940	89.40%
CYP inhibitory promiscuity	-	0.9085	90.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6037	60.37%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9647	96.47%
Skin irritation	-	0.7973	79.73%
Skin corrosion	-	0.9356	93.56%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6708	67.08%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.7303	73.03%
skin sensitisation	-	0.8720	87.20%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.5699	56.99%
Acute Oral Toxicity (c)	III	0.6465	64.65%
Estrogen receptor binding	-	0.6545	65.45%
Androgen receptor binding	+	0.5745	57.45%
Thyroid receptor binding	-	0.7943	79.43%
Glucocorticoid receptor binding	-	0.6484	64.84%
Aromatase binding	-	0.5813	58.13%
PPAR gamma	-	0.7532	75.32%
Honey bee toxicity	-	0.9543	95.43%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.6984	69.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.90%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.13%	95.56%
CHEMBL5805	Q9NR97	Toll-like receptor 8	88.78%	96.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.49%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.93%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	85.42%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	84.06%	97.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.16%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.51%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.37%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.59%	95.89%

Plants that contains it

• Piper capense

Cross-Links

• PubChem: 46937357
• LOTUS: LTS0076966
• wikiData: Q105170912