Trimethyl-[2-(pyridine-3-carbonyloxy)ethyl]azanium

Details

• Internal ID: 35b03929-6b81-4b57-97b1-2816b95f46f1
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids
• IUPAC Name: trimethyl-[2-(pyridine-3-carbonyloxy)ethyl]azanium
• SMILES (Canonical): C[N+](C)(C)CCOC(=O)C1=CN=CC=C1
• SMILES (Isomeric): C[N+](C)(C)CCOC(=O)C1=CN=CC=C1
• InChI: InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1
• InChI Key: ZMPGJEYFRZCHQC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇N₂O₂+
• Molecular Weight: 209.26 g/mol
• Exact Mass: 209.129002789 g/mol
• Topological Polar Surface Area (TPSA): 39.20 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.94
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• Trimethyl-[2-(pyridine-3-carbonyloxy)ethyl]azanium
• SCHEMBL5968567
• CHEBI:180967
• Q63396534

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9421	94.21%
Caco-2	+	0.9548	95.48%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6997	69.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9634	96.34%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8652	86.52%
P-glycoprotein inhibitior	-	0.9824	98.24%
P-glycoprotein substrate	-	0.9268	92.68%
CYP3A4 substrate	-	0.6561	65.61%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.8277	82.77%
CYP3A4 inhibition	-	0.9680	96.80%
CYP2C9 inhibition	-	0.8844	88.44%
CYP2C19 inhibition	-	0.9384	93.84%
CYP2D6 inhibition	-	0.8631	86.31%
CYP1A2 inhibition	-	0.8283	82.83%
CYP2C8 inhibition	+	0.7637	76.37%
CYP inhibitory promiscuity	-	0.9658	96.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5502	55.02%
Eye corrosion	-	0.9535	95.35%
Eye irritation	+	0.9615	96.15%
Skin irritation	-	0.6386	63.86%
Skin corrosion	-	0.7686	76.86%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4475	44.75%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.7526	75.26%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7439	74.39%
Acute Oral Toxicity (c)	III	0.5690	56.90%
Estrogen receptor binding	-	0.9088	90.88%
Androgen receptor binding	-	0.8800	88.00%
Thyroid receptor binding	-	0.6958	69.58%
Glucocorticoid receptor binding	-	0.8581	85.81%
Aromatase binding	-	0.8099	80.99%
PPAR gamma	-	0.7873	78.73%
Honey bee toxicity	-	0.9823	98.23%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7350	73.50%
Fish aquatic toxicity	-	0.9075	90.75%

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	94.99%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.38%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.35%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.48%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.38%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.35%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.33%	90.00%
CHEMBL2581	P07339	Cathepsin D	83.17%	98.95%
CHEMBL2535	P11166	Glucose transporter	82.31%	98.75%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 199845
• LOTUS: LTS0264355
• wikiData: Q63396534