(1R,9S)-12-methyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one

Details

• Internal ID: 45c2064f-f344-4142-8e59-7a823b352933
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1R,9S)-12-methyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one
• SMILES (Canonical): CN1C2CCC1C3=C(C2)OCCC3=O
• SMILES (Isomeric): CN1[C@H]2CC[C@@H]1C3=C(C2)OCCC3=O
• InChI: InChI=1S/C11H15NO2/c1-12-7-2-3-8(12)11-9(13)4-5-14-10(11)6-7/h7-8H,2-6H2,1H3/t7-,8+/m0/s1
• InChI Key: JTCWBJMAKITHOO-JGVFFNPUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₅NO₂
• Molecular Weight: 193.24 g/mol
• Exact Mass: 193.110278721 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.10
• 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	+	0.9972	99.72%
Caco-2	+	0.8755	87.55%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4714	47.14%
OATP2B1 inhibitior	-	0.8444	84.44%
OATP1B1 inhibitior	+	0.9570	95.70%
OATP1B3 inhibitior	+	0.9581	95.81%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.8000	80.00%
BSEP inhibitior	-	0.8262	82.62%
P-glycoprotein inhibitior	-	0.9594	95.94%
P-glycoprotein substrate	-	0.8352	83.52%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.7043	70.43%
CYP3A4 inhibition	-	0.9619	96.19%
CYP2C9 inhibition	-	0.9244	92.44%
CYP2C19 inhibition	-	0.8212	82.12%
CYP2D6 inhibition	-	0.8410	84.10%
CYP1A2 inhibition	-	0.7683	76.83%
CYP2C8 inhibition	-	0.9811	98.11%
CYP inhibitory promiscuity	-	0.8956	89.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5682	56.82%
Eye corrosion	-	0.9714	97.14%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7739	77.39%
Skin corrosion	-	0.9165	91.65%
Ames mutagenesis	-	0.6254	62.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6350	63.50%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.8231	82.31%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.7363	73.63%
Acute Oral Toxicity (c)	III	0.6193	61.93%
Estrogen receptor binding	-	0.8869	88.69%
Androgen receptor binding	-	0.6607	66.07%
Thyroid receptor binding	-	0.7776	77.76%
Glucocorticoid receptor binding	-	0.7363	73.63%
Aromatase binding	-	0.8925	89.25%
PPAR gamma	-	0.6958	69.58%
Honey bee toxicity	-	0.8932	89.32%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.4731	47.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.55%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.28%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.72%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.98%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.79%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.85%	97.25%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	84.13%	80.96%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.88%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	82.51%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.89%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162863782
• LOTUS: LTS0052207
• wikiData: Q105134711