1-[3-(3,4-Dimethoxyphenyl)propanoyl]-2,3-dihydropyridin-6-one

Details

• Internal ID: acec3ff0-8619-4a2e-a20d-213e4b3c5d61
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 1-[3-(3,4-dimethoxyphenyl)propanoyl]-2,3-dihydropyridin-6-one
• SMILES (Canonical): COC1=C(C=C(C=C1)CCC(=O)N2CCC=CC2=O)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)CCC(=O)N2CCC=CC2=O)OC
• InChI: InChI=1S/C16H19NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-6,8,11H,4,7,9-10H2,1-2H3
• InChI Key: FKTPDAJNRRDLBW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₉NO₄
• Molecular Weight: 289.33 g/mol
• Exact Mass: 289.13140809 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9570	95.70%
Caco-2	+	0.8601	86.01%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8253	82.53%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9282	92.82%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5814	58.14%
BSEP inhibitior	+	0.8357	83.57%
P-glycoprotein inhibitior	-	0.7833	78.33%
P-glycoprotein substrate	+	0.5206	52.06%
CYP3A4 substrate	+	0.5704	57.04%
CYP2C9 substrate	-	0.6166	61.66%
CYP2D6 substrate	-	0.8320	83.20%
CYP3A4 inhibition	-	0.8373	83.73%
CYP2C9 inhibition	-	0.6477	64.77%
CYP2C19 inhibition	-	0.5828	58.28%
CYP2D6 inhibition	-	0.8978	89.78%
CYP1A2 inhibition	+	0.7527	75.27%
CYP2C8 inhibition	+	0.4534	45.34%
CYP inhibitory promiscuity	-	0.6194	61.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6378	63.78%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.8631	86.31%
Skin irritation	-	0.8122	81.22%
Skin corrosion	-	0.9614	96.14%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7992	79.92%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.5912	59.12%
skin sensitisation	-	0.9069	90.69%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.8155	81.55%
Acute Oral Toxicity (c)	III	0.8112	81.12%
Estrogen receptor binding	+	0.7594	75.94%
Androgen receptor binding	-	0.5168	51.68%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6836	68.36%
Aromatase binding	+	0.6003	60.03%
PPAR gamma	-	0.6965	69.65%
Honey bee toxicity	-	0.9370	93.70%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6352	63.52%
Fish aquatic toxicity	+	0.7161	71.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.66%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.82%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.71%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.87%	86.33%
CHEMBL4208	P20618	Proteasome component C5	95.16%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.94%	94.45%
CHEMBL2535	P11166	Glucose transporter	89.38%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.97%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.69%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.03%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.48%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.08%	90.71%
CHEMBL1255126	O15151	Protein Mdm4	81.78%	90.20%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.37%	94.00%

Plants that contains it

• Piper melanocladum
• Piper sintenense

Cross-Links

• PubChem: 10401897
• LOTUS: LTS0262228
• wikiData: Q104996780