12-Methyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),4-dien-3-one

Details

• Internal ID: 98a6a28d-a2cc-4a47-9f86-192214673452
• Taxonomy: Organoheterocyclic compounds > Cycloheptapyrans
• IUPAC Name: 12-methyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),4-dien-3-one
• InChI: InChI=1S/C11H13NO2/c1-12-7-2-3-8(12)11-9(13)4-5-14-10(11)6-7/h4-5,7-8H,2-3,6H2,1H3
• InChI Key: WSPLLJZHNDRXGZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃NO₂
• Molecular Weight: 191.23 g/mol
• Exact Mass: 191.094628657 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.33
• 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	+	0.9960	99.60%
Caco-2	+	0.7851	78.51%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4839	48.39%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9646	96.46%
OATP1B3 inhibitior	+	0.9577	95.77%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	+	0.7000	70.00%
BSEP inhibitior	-	0.8773	87.73%
P-glycoprotein inhibitior	-	0.9839	98.39%
P-glycoprotein substrate	-	0.8428	84.28%
CYP3A4 substrate	-	0.5242	52.42%
CYP2C9 substrate	+	0.6108	61.08%
CYP2D6 substrate	+	0.3684	36.84%
CYP3A4 inhibition	-	0.8451	84.51%
CYP2C9 inhibition	-	0.8768	87.68%
CYP2C19 inhibition	-	0.6227	62.27%
CYP2D6 inhibition	-	0.5810	58.10%
CYP1A2 inhibition	-	0.5770	57.70%
CYP2C8 inhibition	-	0.9736	97.36%
CYP inhibitory promiscuity	-	0.8236	82.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5882	58.82%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.8917	89.17%
Skin irritation	-	0.7911	79.11%
Skin corrosion	-	0.9230	92.30%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5979	59.79%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8383	83.83%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.5711	57.11%
Acute Oral Toxicity (c)	III	0.5965	59.65%
Estrogen receptor binding	-	0.9451	94.51%
Androgen receptor binding	-	0.6407	64.07%
Thyroid receptor binding	-	0.8333	83.33%
Glucocorticoid receptor binding	-	0.7221	72.21%
Aromatase binding	-	0.8957	89.57%
PPAR gamma	-	0.7089	70.89%
Honey bee toxicity	-	0.9389	93.89%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.5635	56.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.25%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.91%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	89.32%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.57%	96.09%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.66%	93.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.16%	90.71%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	85.16%	95.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.92%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.73%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.71%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.81%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101413068
• LOTUS: LTS0201224
• wikiData: Q105312016