3-[(2R)-1-propan-2-ylpyrrolidin-2-yl]pyridine

Details

• Internal ID: c3e0ec26-c305-43c0-b203-efac9981caa2
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyrrolidinylpyridines
• IUPAC Name: 3-[(2R)-1-propan-2-ylpyrrolidin-2-yl]pyridine
• InChI: InChI=1S/C12H18N2/c1-10(2)14-8-4-6-12(14)11-5-3-7-13-9-11/h3,5,7,9-10,12H,4,6,8H2,1-2H3/t12-/m1/s1
• InChI Key: OJOQSAUJSDBWFO-GFCCVEGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈N₂
• Molecular Weight: 190.28 g/mol
• Exact Mass: 190.146998583 g/mol
• Topological Polar Surface Area (TPSA): 16.10 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.63
• 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	+	0.9822	98.22%
Caco-2	+	0.9152	91.52%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6380	63.80%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9609	96.09%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.7214	72.14%
P-glycoprotein inhibitior	-	0.9875	98.75%
P-glycoprotein substrate	-	0.7304	73.04%
CYP3A4 substrate	-	0.6419	64.19%
CYP2C9 substrate	-	0.6978	69.78%
CYP2D6 substrate	+	0.6316	63.16%
CYP3A4 inhibition	-	0.7815	78.15%
CYP2C9 inhibition	-	0.7444	74.44%
CYP2C19 inhibition	-	0.6725	67.25%
CYP2D6 inhibition	-	0.6437	64.37%
CYP1A2 inhibition	-	0.6158	61.58%
CYP2C8 inhibition	-	0.7689	76.89%
CYP inhibitory promiscuity	-	0.6164	61.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6582	65.82%
Eye corrosion	-	0.9513	95.13%
Eye irritation	-	0.8721	87.21%
Skin irritation	+	0.5932	59.32%
Skin corrosion	-	0.6603	66.03%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4753	47.53%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	-	0.8972	89.72%
Respiratory toxicity	+	0.9333	93.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7693	76.93%
Acute Oral Toxicity (c)	II	0.4766	47.66%
Estrogen receptor binding	-	0.8669	86.69%
Androgen receptor binding	-	0.8424	84.24%
Thyroid receptor binding	-	0.7325	73.25%
Glucocorticoid receptor binding	-	0.6093	60.93%
Aromatase binding	-	0.8041	80.41%
PPAR gamma	-	0.6241	62.41%
Honey bee toxicity	-	0.9707	97.07%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.7833	78.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.56%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.37%	98.95%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.46%	99.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.89%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.67%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.62%	97.09%
CHEMBL3920	Q04759	Protein kinase C theta	86.56%	97.69%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.07%	93.65%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	84.15%	94.55%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	82.74%	92.86%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	82.70%	91.43%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.16%	85.14%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.05%	98.33%
CHEMBL1075145	P55072	Transitional endoplasmic reticulum ATPase	81.18%	98.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.59%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.52%	90.71%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 68334878
• LOTUS: LTS0063759
• wikiData: Q105193186