6-Ethenyl-3,4-dihydropyrano[3,4-c]pyridin-1-one

Details

• Internal ID: 685ee85f-fbb3-4ad3-8913-510af56af53d
• Taxonomy: Organoheterocyclic compounds > Pyranopyridines
• IUPAC Name: 6-ethenyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
• SMILES (Canonical): C=CC1=NC=C2C(=C1)CCOC2=O
• SMILES (Isomeric): C=CC1=NC=C2C(=C1)CCOC2=O
• InChI: InChI=1S/C10H9NO2/c1-2-8-5-7-3-4-13-10(12)9(7)6-11-8/h2,5-6H,1,3-4H2
• InChI Key: YXEZXGJYPKMKEJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉NO₂
• Molecular Weight: 175.18 g/mol
• Exact Mass: 175.063328530 g/mol
• Topological Polar Surface Area (TPSA): 39.20 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.44
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8382	83.82%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6704	67.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9504	95.04%
OATP1B3 inhibitior	+	0.9561	95.61%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8974	89.74%
P-glycoprotein inhibitior	-	0.9819	98.19%
P-glycoprotein substrate	-	0.9583	95.83%
CYP3A4 substrate	-	0.5479	54.79%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8542	85.42%
CYP3A4 inhibition	-	0.8537	85.37%
CYP2C9 inhibition	-	0.5776	57.76%
CYP2C19 inhibition	+	0.6349	63.49%
CYP2D6 inhibition	-	0.8919	89.19%
CYP1A2 inhibition	+	0.7089	70.89%
CYP2C8 inhibition	-	0.8778	87.78%
CYP inhibitory promiscuity	-	0.8937	89.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6217	62.17%
Eye corrosion	-	0.9580	95.80%
Eye irritation	+	0.9492	94.92%
Skin irritation	-	0.6614	66.14%
Skin corrosion	-	0.9576	95.76%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5892	58.92%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6927	69.27%
skin sensitisation	-	0.5380	53.80%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.4711	47.11%
Acute Oral Toxicity (c)	III	0.5843	58.43%
Estrogen receptor binding	-	0.8328	83.28%
Androgen receptor binding	-	0.6035	60.35%
Thyroid receptor binding	-	0.6255	62.55%
Glucocorticoid receptor binding	-	0.7540	75.40%
Aromatase binding	+	0.5285	52.85%
PPAR gamma	-	0.6365	63.65%
Honey bee toxicity	-	0.8038	80.38%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.5534	55.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	93.31%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.68%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.40%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.95%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	90.60%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.01%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	86.04%	89.63%
CHEMBL2581	P07339	Cathepsin D	85.93%	98.95%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	83.84%	81.29%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.53%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.89%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.37%	85.14%
CHEMBL4530	P00488	Coagulation factor XIII	81.17%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.92%	99.17%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	80.49%	95.20%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.47%	95.89%

Plants that contains it

• Schenkia spicata

Cross-Links

• PubChem: 162991447
• LOTUS: LTS0204331
• wikiData: Q105367543