(2R)-2-(1-acetyl-3,4-dihydro-2H-pyridin-5-yl)piperidine-1-carbaldehyde

Details

• Internal ID: 1e0dc203-5ec2-47e4-80d0-2e1399a4b48c
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: (2R)-2-(1-acetyl-3,4-dihydro-2H-pyridin-5-yl)piperidine-1-carbaldehyde
• SMILES (Canonical): CC(=O)N1CCCC(=C1)C2CCCCN2C=O
• SMILES (Isomeric): CC(=O)N1CCCC(=C1)[C@H]2CCCCN2C=O
• InChI: InChI=1S/C13H20N2O2/c1-11(17)14-8-4-5-12(9-14)13-6-2-3-7-15(13)10-16/h9-10,13H,2-8H2,1H3/t13-/m1/s1
• InChI Key: IDRBUUNZHYXUPN-CYBMUJFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀N₂O₂
• Molecular Weight: 236.31 g/mol
• Exact Mass: 236.152477885 g/mol
• Topological Polar Surface Area (TPSA): 40.60 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9713	97.13%
Caco-2	+	0.7620	76.20%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7430	74.30%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9412	94.12%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7645	76.45%
P-glycoprotein inhibitior	-	0.9485	94.85%
P-glycoprotein substrate	-	0.7335	73.35%
CYP3A4 substrate	-	0.5328	53.28%
CYP2C9 substrate	-	0.8246	82.46%
CYP2D6 substrate	-	0.8466	84.66%
CYP3A4 inhibition	-	0.7651	76.51%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.5865	58.65%
CYP2D6 inhibition	-	0.9424	94.24%
CYP1A2 inhibition	-	0.7693	76.93%
CYP2C8 inhibition	-	0.9203	92.03%
CYP inhibitory promiscuity	+	0.5838	58.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5445	54.45%
Eye corrosion	-	0.9649	96.49%
Eye irritation	-	0.8016	80.16%
Skin irritation	-	0.6772	67.72%
Skin corrosion	-	0.8804	88.04%
Ames mutagenesis	-	0.6491	64.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.4941	49.41%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.6960	69.60%
skin sensitisation	-	0.8681	86.81%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6992	69.92%
Acute Oral Toxicity (c)	III	0.5347	53.47%
Estrogen receptor binding	-	0.8988	89.88%
Androgen receptor binding	-	0.5738	57.38%
Thyroid receptor binding	-	0.6601	66.01%
Glucocorticoid receptor binding	-	0.6202	62.02%
Aromatase binding	-	0.8528	85.28%
PPAR gamma	-	0.7219	72.19%
Honey bee toxicity	-	0.9499	94.99%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8489	84.89%

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	96.96%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.48%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.61%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.86%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.42%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	83.36%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.14%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.68%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.11%	93.04%

Plants that contains it

• Calobota saharae
• Lupinus hintonii
• Retama monosperma
• Sakoanala villosa

Cross-Links

• PubChem: 102247177
• LOTUS: LTS0247847
• wikiData: Q104253643