1-[1-methyl-2-(2-oxopropyl)-3,6-dihydro-2H-pyridin-6-yl]but-3-en-2-one

Details

• Internal ID: 2c277e85-692c-4983-9b6d-97abe5e05e9b
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines
• IUPAC Name: 1-[1-methyl-2-(2-oxopropyl)-3,6-dihydro-2H-pyridin-6-yl]but-3-en-2-one
• SMILES (Canonical): CC(=O)CC1CC=CC(N1C)CC(=O)C=C
• SMILES (Isomeric): CC(=O)CC1CC=CC(N1C)CC(=O)C=C
• InChI: InChI=1S/C13H19NO2/c1-4-13(16)9-12-7-5-6-11(14(12)3)8-10(2)15/h4-5,7,11-12H,1,6,8-9H2,2-3H3
• InChI Key: CBCUVTBQXNNSPD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉NO₂
• Molecular Weight: 221.29 g/mol
• Exact Mass: 221.141578849 g/mol
• Topological Polar Surface Area (TPSA): 37.40 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.74
• H-Bond Acceptor: 3
• 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	+	0.9679	96.79%
Caco-2	+	0.6518	65.18%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6213	62.13%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9293	92.93%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8012	80.12%
P-glycoprotein inhibitior	-	0.9699	96.99%
P-glycoprotein substrate	-	0.7432	74.32%
CYP3A4 substrate	-	0.5270	52.70%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.6579	65.79%
CYP3A4 inhibition	-	0.8885	88.85%
CYP2C9 inhibition	-	0.8696	86.96%
CYP2C19 inhibition	-	0.7852	78.52%
CYP2D6 inhibition	-	0.8796	87.96%
CYP1A2 inhibition	-	0.7302	73.02%
CYP2C8 inhibition	-	0.9634	96.34%
CYP inhibitory promiscuity	-	0.9368	93.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6157	61.57%
Eye corrosion	-	0.9284	92.84%
Eye irritation	-	0.7015	70.15%
Skin irritation	-	0.5810	58.10%
Skin corrosion	-	0.7527	75.27%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4941	49.41%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.6678	66.78%
skin sensitisation	-	0.7801	78.01%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7120	71.20%
Acute Oral Toxicity (c)	III	0.6690	66.90%
Estrogen receptor binding	-	0.8480	84.80%
Androgen receptor binding	-	0.7788	77.88%
Thyroid receptor binding	-	0.8383	83.83%
Glucocorticoid receptor binding	-	0.6648	66.48%
Aromatase binding	-	0.8548	85.48%
PPAR gamma	-	0.7049	70.49%
Honey bee toxicity	-	0.8330	83.30%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.5000	50.00%

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	97.99%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.45%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	91.45%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.55%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	85.55%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.90%	97.21%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	82.67%	82.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.24%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.96%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.12%	96.95%
CHEMBL4208	P20618	Proteasome component C5	80.06%	90.00%

Plants that contains it

• Sedum acre

Cross-Links

• PubChem: 14804015
• LOTUS: LTS0244509
• wikiData: Q104952222