1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one

Details

• Internal ID: bb639cab-cc3c-4976-9f40-d9367fa37ced
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: 1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one
• InChI: InChI=1S/C14H26N2O/c1-11(17)7-14-9-12(10-16(14)3)8-13-5-4-6-15(13)2/h12-14H,4-10H2,1-3H3/t12-,13+,14-/m0/s1
• InChI Key: DOOCCULMIZKOCT-MJBXVCDLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆N₂O
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.204513457 g/mol
• Topological Polar Surface Area (TPSA): 23.60 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9218	92.18%
Caco-2	+	0.8773	87.73%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5500	55.00%
OATP2B1 inhibitior	-	0.8500	85.00%
OATP1B1 inhibitior	+	0.9261	92.61%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.6510	65.10%
P-glycoprotein inhibitior	-	0.8716	87.16%
P-glycoprotein substrate	-	0.5997	59.97%
CYP3A4 substrate	+	0.5334	53.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5073	50.73%
CYP3A4 inhibition	-	0.9622	96.22%
CYP2C9 inhibition	-	0.9502	95.02%
CYP2C19 inhibition	-	0.8078	80.78%
CYP2D6 inhibition	-	0.7991	79.91%
CYP1A2 inhibition	-	0.8556	85.56%
CYP2C8 inhibition	-	0.9638	96.38%
CYP inhibitory promiscuity	-	0.9874	98.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5757	57.57%
Eye corrosion	-	0.8522	85.22%
Eye irritation	-	0.6077	60.77%
Skin irritation	-	0.6193	61.93%
Skin corrosion	+	0.5601	56.01%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5446	54.46%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5310	53.10%
skin sensitisation	-	0.8959	89.59%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7589	75.89%
Acute Oral Toxicity (c)	III	0.6383	63.83%
Estrogen receptor binding	-	0.8101	81.01%
Androgen receptor binding	-	0.7887	78.87%
Thyroid receptor binding	-	0.5723	57.23%
Glucocorticoid receptor binding	-	0.7083	70.83%
Aromatase binding	-	0.8206	82.06%
PPAR gamma	-	0.8025	80.25%
Honey bee toxicity	-	0.9090	90.90%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.8685	86.85%

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	98.60%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.40%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.51%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.36%	98.33%
CHEMBL274	P51681	C-C chemokine receptor type 5	86.20%	98.77%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	85.82%	96.03%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.11%	95.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.62%	95.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.27%	93.04%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.20%	99.18%
CHEMBL238	Q01959	Dopamine transporter	82.99%	95.88%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.37%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.94%	95.89%
CHEMBL4072	P07858	Cathepsin B	81.52%	93.67%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.44%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.27%	95.58%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162875802
• LOTUS: LTS0075883
• wikiData: Q104986107