(2R)-2-pyridin-3-ylpiperidine-1-carbaldehyde

Details

• Internal ID: f1731d9c-43bf-4b06-b3b0-1e3c62df3d9a
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: (2R)-2-pyridin-3-ylpiperidine-1-carbaldehyde
• SMILES (Canonical): C1CCN(C(C1)C2=CN=CC=C2)C=O
• SMILES (Isomeric): C1CCN([C@H](C1)C2=CN=CC=C2)C=O
• InChI: InChI=1S/C11H14N2O/c14-9-13-7-2-1-5-11(13)10-4-3-6-12-8-10/h3-4,6,8-9,11H,1-2,5,7H2/t11-/m1/s1
• InChI Key: HEJKNKZUBYMUCI-LLVKDONJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄N₂O
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.110613074 g/mol
• Topological Polar Surface Area (TPSA): 33.20 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.76
• 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	+	0.9868	98.68%
Caco-2	+	0.8958	89.58%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8898	88.98%
OATP2B1 inhibitior	-	0.8628	86.28%
OATP1B1 inhibitior	+	0.9473	94.73%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6686	66.86%
BSEP inhibitior	-	0.8725	87.25%
P-glycoprotein inhibitior	-	0.9895	98.95%
P-glycoprotein substrate	-	0.8393	83.93%
CYP3A4 substrate	-	0.6281	62.81%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.7886	78.86%
CYP3A4 inhibition	+	0.5755	57.55%
CYP2C9 inhibition	+	0.7560	75.60%
CYP2C19 inhibition	+	0.7313	73.13%
CYP2D6 inhibition	-	0.8424	84.24%
CYP1A2 inhibition	+	0.5698	56.98%
CYP2C8 inhibition	-	0.7412	74.12%
CYP inhibitory promiscuity	+	0.8652	86.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6563	65.63%
Eye corrosion	-	0.9338	93.38%
Eye irritation	+	0.6120	61.20%
Skin irritation	-	0.5179	51.79%
Skin corrosion	-	0.8585	85.85%
Ames mutagenesis	-	0.7554	75.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4737	47.37%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.8198	81.98%
skin sensitisation	-	0.9174	91.74%
Respiratory toxicity	+	0.9444	94.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7040	70.40%
Acute Oral Toxicity (c)	III	0.5466	54.66%
Estrogen receptor binding	-	0.8931	89.31%
Androgen receptor binding	-	0.8395	83.95%
Thyroid receptor binding	-	0.7623	76.23%
Glucocorticoid receptor binding	-	0.6455	64.55%
Aromatase binding	-	0.6868	68.68%
PPAR gamma	-	0.7437	74.37%
Honey bee toxicity	-	0.9458	94.58%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	-	0.4922	49.22%

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	91.71%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.21%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.15%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	88.69%	91.49%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.23%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.05%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.36%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.32%	95.89%
CHEMBL1938212	Q9UPP1	Histone lysine demethylase PHF8	83.21%	98.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.72%	86.33%
CHEMBL1075145	P55072	Transitional endoplasmic reticulum ATPase	81.45%	98.50%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.49%	99.18%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 97298840
• LOTUS: LTS0053206
• wikiData: Q105026854