4-Methoxy-5-(4-methoxy-1-methyl-2,5,6-trioxopyridin-3-yl)-1-methylpyridine-2,3,6-trione

Details

• Internal ID: f71004fe-84ab-4d97-acc0-0162c301534d
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines
• IUPAC Name: 4-methoxy-5-(4-methoxy-1-methyl-2,5,6-trioxopyridin-3-yl)-1-methylpyridine-2,3,6-trione
• SMILES (Canonical): CN1C(=O)C(=C(C(=O)C1=O)OC)C2=C(C(=O)C(=O)N(C2=O)C)OC
• SMILES (Isomeric): CN1C(=O)C(=C(C(=O)C1=O)OC)C2=C(C(=O)C(=O)N(C2=O)C)OC
• InChI: InChI=1S/C14H12N2O8/c1-15-11(19)5(9(23-3)7(17)13(15)21)6-10(24-4)8(18)14(22)16(2)12(6)20/h1-4H3
• InChI Key: KXNCBUQBOJFLGJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂N₂O₈
• Molecular Weight: 336.25 g/mol
• Exact Mass: 336.05936535 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -2.08
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9243	92.43%
Caco-2	+	0.5150	51.50%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.8714	87.14%
Subcellular localzation	Mitochondria	0.8140	81.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9665	96.65%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9010	90.10%
P-glycoprotein inhibitior	-	0.7898	78.98%
P-glycoprotein substrate	-	0.9742	97.42%
CYP3A4 substrate	-	0.6118	61.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8577	85.77%
CYP3A4 inhibition	-	0.6667	66.67%
CYP2C9 inhibition	-	0.7434	74.34%
CYP2C19 inhibition	-	0.8445	84.45%
CYP2D6 inhibition	-	0.9361	93.61%
CYP1A2 inhibition	-	0.9049	90.49%
CYP2C8 inhibition	-	0.9821	98.21%
CYP inhibitory promiscuity	-	0.7774	77.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4858	48.58%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.7041	70.41%
Skin irritation	-	0.7876	78.76%
Skin corrosion	-	0.9518	95.18%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7237	72.37%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.9029	90.29%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6740	67.40%
Acute Oral Toxicity (c)	III	0.6029	60.29%
Estrogen receptor binding	+	0.6071	60.71%
Androgen receptor binding	-	0.5841	58.41%
Thyroid receptor binding	-	0.6360	63.60%
Glucocorticoid receptor binding	-	0.5565	55.65%
Aromatase binding	-	0.6437	64.37%
PPAR gamma	-	0.6881	68.81%
Honey bee toxicity	-	0.8305	83.05%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.5973	59.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.41%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.73%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.39%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.71%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.31%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.14%	93.40%

Plants that contains it

• Mercurialis perennis

Cross-Links

• PubChem: 14239984
• LOTUS: LTS0009490
• wikiData: Q105147407