N'-Formylanatabine

Details

• Internal ID: 82e7493d-5575-4d72-81de-038390fc7334
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines
• IUPAC Name: (2S)-2-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carbaldehyde
• InChI: InChI=1S/C11H12N2O/c14-9-13-7-2-1-5-11(13)10-4-3-6-12-8-10/h1-4,6,8-9,11H,5,7H2/t11-/m0/s1
• InChI Key: IIXFXMGADSMCLR-NSHDSACASA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂N₂O
• Molecular Weight: 188.23 g/mol
• Exact Mass: 188.094963011 g/mol
• Topological Polar Surface Area (TPSA): 33.20 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• H3Y1OOX3JE
• UNII-H3Y1OOX3JE
• 61892-65-7
• (2,3'-Bipyridine)-1(2H)-carboxaldehyde, 3,6-dihydro-, (S)-
• (2S)-2-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carbaldehyde
• EN300-6740578
• (2S)-2-(pyridin-3-yl)-1,2,3,6-tetrahydropyridine-1-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	+	0.8947	89.47%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7544	75.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9571	95.71%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5119	51.19%
BSEP inhibitior	-	0.7295	72.95%
P-glycoprotein inhibitior	-	0.9889	98.89%
P-glycoprotein substrate	-	0.8749	87.49%
CYP3A4 substrate	-	0.6398	63.98%
CYP2C9 substrate	-	0.6124	61.24%
CYP2D6 substrate	-	0.7925	79.25%
CYP3A4 inhibition	-	0.6979	69.79%
CYP2C9 inhibition	+	0.5559	55.59%
CYP2C19 inhibition	+	0.5582	55.82%
CYP2D6 inhibition	-	0.8993	89.93%
CYP1A2 inhibition	+	0.5923	59.23%
CYP2C8 inhibition	-	0.6437	64.37%
CYP inhibitory promiscuity	+	0.9010	90.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6434	64.34%
Eye corrosion	-	0.9475	94.75%
Eye irritation	+	0.7644	76.44%
Skin irritation	+	0.5090	50.90%
Skin corrosion	-	0.8901	89.01%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6185	61.85%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	-	0.8607	86.07%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6999	69.99%
Acute Oral Toxicity (c)	III	0.5736	57.36%
Estrogen receptor binding	-	0.8895	88.95%
Androgen receptor binding	-	0.7747	77.47%
Thyroid receptor binding	-	0.8069	80.69%
Glucocorticoid receptor binding	-	0.7501	75.01%
Aromatase binding	-	0.6829	68.29%
PPAR gamma	-	0.6067	60.67%
Honey bee toxicity	-	0.9397	93.97%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.6904	69.04%

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	89.65%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.63%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.23%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.63%	95.56%
CHEMBL3891	P07384	Calpain 1	80.46%	93.04%
CHEMBL2581	P07339	Cathepsin D	80.44%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.34%	90.24%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 14241041
• LOTUS: LTS0256820
• wikiData: Q104253192