5,12-Dimethyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-4-en-3-one

Details

• Internal ID: a6f8a05f-f6cd-4617-8f0d-110f9e9aff64
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 5,12-dimethyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-4-en-3-one
• SMILES (Canonical): CC1=CC(=O)C2C3CCC(N3C)CC2O1
• SMILES (Isomeric): CC1=CC(=O)C2C3CCC(N3C)CC2O1
• InChI: InChI=1S/C12H17NO2/c1-7-5-10(14)12-9-4-3-8(13(9)2)6-11(12)15-7/h5,8-9,11-12H,3-4,6H2,1-2H3
• InChI Key: RFZMUWZRJVMKQG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇NO₂
• Molecular Weight: 207.27 g/mol
• Exact Mass: 207.125928785 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.34
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.8084	80.84%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4086	40.86%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9259	92.59%
OATP1B3 inhibitior	+	0.9522	95.22%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	+	0.7750	77.50%
BSEP inhibitior	-	0.9348	93.48%
P-glycoprotein inhibitior	-	0.9507	95.07%
P-glycoprotein substrate	-	0.6564	65.64%
CYP3A4 substrate	+	0.5155	51.55%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.7475	74.75%
CYP3A4 inhibition	-	0.9236	92.36%
CYP2C9 inhibition	-	0.9277	92.77%
CYP2C19 inhibition	-	0.8063	80.63%
CYP2D6 inhibition	-	0.7733	77.33%
CYP1A2 inhibition	-	0.7311	73.11%
CYP2C8 inhibition	-	0.9821	98.21%
CYP inhibitory promiscuity	-	0.9054	90.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5700	57.00%
Eye corrosion	-	0.9744	97.44%
Eye irritation	-	0.9046	90.46%
Skin irritation	-	0.7858	78.58%
Skin corrosion	-	0.9248	92.48%
Ames mutagenesis	-	0.6307	63.07%
Human Ether-a-go-go-Related Gene inhibition	-	0.6053	60.53%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.7713	77.13%
skin sensitisation	-	0.8277	82.77%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.8144	81.44%
Acute Oral Toxicity (c)	III	0.6372	63.72%
Estrogen receptor binding	-	0.7884	78.84%
Androgen receptor binding	-	0.6202	62.02%
Thyroid receptor binding	-	0.5851	58.51%
Glucocorticoid receptor binding	-	0.7268	72.68%
Aromatase binding	-	0.9178	91.78%
PPAR gamma	-	0.7667	76.67%
Honey bee toxicity	-	0.9112	91.12%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	-	0.5289	52.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.35%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.91%	97.25%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	88.90%	86.00%
CHEMBL4072	P07858	Cathepsin B	88.81%	93.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.11%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.83%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.71%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.76%	96.09%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.27%	98.46%
CHEMBL1978	P11511	Cytochrome P450 19A1	84.12%	91.76%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.44%	89.00%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	81.87%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.63%	95.89%
CHEMBL2581	P07339	Cathepsin D	80.53%	98.95%
CHEMBL1871	P10275	Androgen Receptor	80.35%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.24%	100.00%

Plants that contains it

• Bellendena montana

Cross-Links

• PubChem: 163040514
• LOTUS: LTS0146342
• wikiData: Q105235717