Pyridine, 1-acetyl-1,2,3,4-tetrahydro-5-(2-pyrrolidinyl)-

Details

• Internal ID: 0728f076-c3ef-4cc2-a903-b266d2210ed0
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: 1-(5-pyrrolidin-2-yl-3,4-dihydro-2H-pyridin-1-yl)ethanone
• SMILES (Canonical): CC(=O)N1CCCC(=C1)C2CCCN2
• SMILES (Isomeric): CC(=O)N1CCCC(=C1)C2CCCN2
• InChI: InChI=1S/C11H18N2O/c1-9(14)13-7-3-4-10(8-13)11-5-2-6-12-11/h8,11-12H,2-7H2,1H3
• InChI Key: OKDJOXDHOFRJQQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈N₂O
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.141913202 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.26
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• Pyridine, 1-acetyl-1,2,3,4-tetrahydro-5-(2-pyrrolidinyl)-
• 1-Acetyl-5-(2-pyrrolidinyl)-1,2,3,4-tetrahydropyridine #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9835	98.35%
Caco-2	+	0.8305	83.05%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4940	49.40%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.9618	96.18%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8952	89.52%
P-glycoprotein inhibitior	-	0.9791	97.91%
P-glycoprotein substrate	-	0.7397	73.97%
CYP3A4 substrate	-	0.5678	56.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7310	73.10%
CYP3A4 inhibition	-	0.9809	98.09%
CYP2C9 inhibition	-	0.8406	84.06%
CYP2C19 inhibition	-	0.7646	76.46%
CYP2D6 inhibition	-	0.8455	84.55%
CYP1A2 inhibition	-	0.7473	74.73%
CYP2C8 inhibition	-	0.9616	96.16%
CYP inhibitory promiscuity	-	0.7828	78.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6277	62.77%
Eye corrosion	-	0.9348	93.48%
Eye irritation	-	0.6903	69.03%
Skin irritation	-	0.7123	71.23%
Skin corrosion	-	0.7972	79.72%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4653	46.53%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6428	64.28%
skin sensitisation	-	0.8684	86.84%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7258	72.58%
Acute Oral Toxicity (c)	III	0.6321	63.21%
Estrogen receptor binding	-	0.8695	86.95%
Androgen receptor binding	-	0.7104	71.04%
Thyroid receptor binding	-	0.7340	73.40%
Glucocorticoid receptor binding	-	0.6161	61.61%
Aromatase binding	-	0.8032	80.32%
PPAR gamma	-	0.7132	71.32%
Honey bee toxicity	-	0.9647	96.47%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.3968	39.68%

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	96.89%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.73%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.30%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.25%	97.25%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.91%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.29%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.59%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.87%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.10%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.73%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.69%	91.19%

Plants that contains it

• Maackia amurensis

Cross-Links

• PubChem: 606526
• LOTUS: LTS0015665
• wikiData: Q105193482