3,5-Bis(1-methylpyrrolidin-2-yl)pyridine

Details

• Internal ID: e663eb02-117d-489c-84f4-2d9405fc1b13
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyrrolidinylpyridines
• IUPAC Name: 3,5-bis(1-methylpyrrolidin-2-yl)pyridine
• InChI: InChI=1S/C15H23N3/c1-17-7-3-5-14(17)12-9-13(11-16-10-12)15-6-4-8-18(15)2/h9-11,14-15H,3-8H2,1-2H3
• InChI Key: CFMWWRWPGBAHFT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃N₃
• Molecular Weight: 245.36 g/mol
• Exact Mass: 245.189197746 g/mol
• Topological Polar Surface Area (TPSA): 19.40 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 3
• 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	+	0.9614	96.14%
Caco-2	+	0.8559	85.59%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Lysosomes	0.4472	44.72%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9558	95.58%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.5729	57.29%
P-glycoprotein inhibitior	-	0.9349	93.49%
P-glycoprotein substrate	-	0.8434	84.34%
CYP3A4 substrate	-	0.6099	60.99%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	+	0.6763	67.63%
CYP3A4 inhibition	-	0.8538	85.38%
CYP2C9 inhibition	-	0.8837	88.37%
CYP2C19 inhibition	-	0.8912	89.12%
CYP2D6 inhibition	-	0.8413	84.13%
CYP1A2 inhibition	-	0.7774	77.74%
CYP2C8 inhibition	-	0.9671	96.71%
CYP inhibitory promiscuity	-	0.8654	86.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7053	70.53%
Eye corrosion	-	0.9782	97.82%
Eye irritation	-	0.9574	95.74%
Skin irritation	+	0.7108	71.08%
Skin corrosion	-	0.6536	65.36%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6821	68.21%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.7501	75.01%
skin sensitisation	-	0.9386	93.86%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7908	79.08%
Acute Oral Toxicity (c)	II	0.7289	72.89%
Estrogen receptor binding	-	0.6938	69.38%
Androgen receptor binding	-	0.6840	68.40%
Thyroid receptor binding	-	0.5553	55.53%
Glucocorticoid receptor binding	-	0.5402	54.02%
Aromatase binding	-	0.8383	83.83%
PPAR gamma	-	0.5593	55.93%
Honey bee toxicity	-	0.9619	96.19%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7800	78.00%
Fish aquatic toxicity	-	0.3881	38.81%

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	96.63%	96.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	95.29%	99.18%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.21%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.29%	95.89%
CHEMBL2243	O00519	Anandamide amidohydrolase	85.70%	97.53%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.41%	98.46%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	85.27%	90.71%
CHEMBL2581	P07339	Cathepsin D	85.13%	98.95%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	83.97%	94.55%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.50%	86.00%
CHEMBL1938212	Q9UPP1	Histone lysine demethylase PHF8	82.07%	98.33%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.47%	91.43%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.44%	90.71%
CHEMBL2094108	P49354	Protein farnesyltransferase	81.43%	97.92%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.05%	85.14%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.71%	93.65%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	80.60%	92.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.26%	97.09%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 90765075
• LOTUS: LTS0142435
• wikiData: Q104956754