8-Methoxy-5,6-dimethyl-3,4-dihydropyrano[3,4-c]pyridin-1-one

Details

• Internal ID: 008fdd42-6bef-4828-8c32-255b3075c667
• Taxonomy: Organoheterocyclic compounds > Pyranopyridines
• IUPAC Name: 8-methoxy-5,6-dimethyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
• SMILES (Canonical): CC1=C(N=C(C2=C1CCOC2=O)OC)C
• SMILES (Isomeric): CC1=C(N=C(C2=C1CCOC2=O)OC)C
• InChI: InChI=1S/C11H13NO3/c1-6-7(2)12-10(14-3)9-8(6)4-5-15-11(9)13/h4-5H2,1-3H3
• InChI Key: JMYYXHPZVZXWTR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃NO₃
• Molecular Weight: 207.23 g/mol
• Exact Mass: 207.08954328 g/mol
• Topological Polar Surface Area (TPSA): 48.40 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 4
• 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	+	0.9901	99.01%
Caco-2	+	0.6699	66.99%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7296	72.96%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.9470	94.70%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8251	82.51%
P-glycoprotein inhibitior	-	0.9161	91.61%
P-glycoprotein substrate	-	0.9538	95.38%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8486	84.86%
CYP3A4 inhibition	-	0.9406	94.06%
CYP2C9 inhibition	-	0.8275	82.75%
CYP2C19 inhibition	+	0.5101	51.01%
CYP2D6 inhibition	-	0.9601	96.01%
CYP1A2 inhibition	+	0.8017	80.17%
CYP2C8 inhibition	-	0.8598	85.98%
CYP inhibitory promiscuity	-	0.8485	84.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6329	63.29%
Eye corrosion	-	0.9850	98.50%
Eye irritation	+	0.7771	77.71%
Skin irritation	-	0.8204	82.04%
Skin corrosion	-	0.9599	95.99%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6224	62.24%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.7697	76.97%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.7503	75.03%
Acute Oral Toxicity (c)	III	0.6116	61.16%
Estrogen receptor binding	-	0.6812	68.12%
Androgen receptor binding	+	0.5768	57.68%
Thyroid receptor binding	-	0.6268	62.68%
Glucocorticoid receptor binding	-	0.7529	75.29%
Aromatase binding	-	0.8136	81.36%
PPAR gamma	-	0.7806	78.06%
Honey bee toxicity	-	0.9369	93.69%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.5481	54.81%

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	94.72%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.22%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.92%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.28%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.14%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.92%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.65%	93.40%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	80.43%	95.70%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.13%	93.65%

Plants that contains it

• Pedicularis macrochila

Cross-Links

• PubChem: 162894713
• LOTUS: LTS0186746
• wikiData: Q105131757