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

Details

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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

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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

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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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

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Sedum acre

Cross-Links

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PubChem 14804015
LOTUS LTS0244509
wikiData Q104952222