(2S)-1-Methyl-2alpha-(3-pyridyl)pyrrolidinium

Details

• Internal ID: a4f78316-880b-4c8e-96a3-ab47a3544d2e
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyrrolidinylpyridines
• IUPAC Name: 3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
• SMILES (Canonical): CN1CCCC1C2=C[NH+]=CC=C2
• SMILES (Isomeric): CN1CCC[C@H]1C2=C[NH+]=CC=C2
• InChI: InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1
• InChI Key: SNICXCGAKADSCV-JTQLQIEISA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅N₂+
• Molecular Weight: 163.24 g/mol
• Exact Mass: 163.123523487 g/mol
• Topological Polar Surface Area (TPSA): 17.40 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.27
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8311	83.11%
Caco-2	+	0.9426	94.26%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Lysosomes	0.4733	47.33%
OATP2B1 inhibitior	-	0.8636	86.36%
OATP1B1 inhibitior	+	0.9485	94.85%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8806	88.06%
P-glycoprotein inhibitior	-	0.9957	99.57%
P-glycoprotein substrate	-	0.6553	65.53%
CYP3A4 substrate	-	0.5150	51.50%
CYP2C9 substrate	-	0.5563	55.63%
CYP2D6 substrate	+	0.5262	52.62%
CYP3A4 inhibition	-	0.9187	91.87%
CYP2C9 inhibition	-	0.9149	91.49%
CYP2C19 inhibition	-	0.9040	90.40%
CYP2D6 inhibition	-	0.8844	88.44%
CYP1A2 inhibition	-	0.7778	77.78%
CYP2C8 inhibition	-	0.9581	95.81%
CYP inhibitory promiscuity	-	0.8459	84.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7177	71.77%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.8658	86.58%
Skin irritation	+	0.6535	65.35%
Skin corrosion	-	0.6373	63.73%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5145	51.45%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.6802	68.02%
skin sensitisation	-	0.9337	93.37%
Respiratory toxicity	+	0.9222	92.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.5572	55.72%
Acute Oral Toxicity (c)	II	0.6716	67.16%
Estrogen receptor binding	-	0.9297	92.97%
Androgen receptor binding	-	0.9392	93.92%
Thyroid receptor binding	-	0.8383	83.83%
Glucocorticoid receptor binding	-	0.6638	66.38%
Aromatase binding	-	0.8745	87.45%
PPAR gamma	-	0.8154	81.54%
Honey bee toxicity	-	0.9668	96.68%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.8400	84.00%
Fish aquatic toxicity	+	0.7138	71.38%

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	95.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.27%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.37%	95.56%
CHEMBL238	Q01959	Dopamine transporter	89.13%	95.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.06%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.96%	97.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.89%	99.18%
CHEMBL1951	P21397	Monoamine oxidase A	84.69%	91.49%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	82.14%	91.43%

Plants that contains it

• Anemarrhena asphodeloides
• Codonopsis pilosula
• Eclipta prostrata
• Piper nigrum

Cross-Links

• PubChem: 101764092
• NPASS: NPC182571