(2R)-1-methyl-2-[2-[(2S)-1-methyl-3-oxopiperidin-2-yl]ethyl]piperidin-3-one

Details

• Internal ID: 7b2177f7-ce3e-4d07-8733-36bec23bb1b5
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: (2R)-1-methyl-2-[2-[(2S)-1-methyl-3-oxopiperidin-2-yl]ethyl]piperidin-3-one
• SMILES (Canonical): CN1CCCC(=O)C1CCC2C(=O)CCCN2C
• SMILES (Isomeric): CN1CCCC(=O)[C@H]1CC[C@H]2C(=O)CCCN2C
• InChI: InChI=1S/C14H24N2O2/c1-15-9-3-5-13(17)11(15)7-8-12-14(18)6-4-10-16(12)2/h11-12H,3-10H2,1-2H3/t11-,12+
• InChI Key: ROKQWKQASDDNEO-TXEJJXNPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄N₂O₂
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.183778013 g/mol
• Topological Polar Surface Area (TPSA): 40.60 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8850	88.50%
Caco-2	+	0.8220	82.20%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7668	76.68%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.9603	96.03%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.7001	70.01%
P-glycoprotein inhibitior	-	0.9402	94.02%
P-glycoprotein substrate	-	0.9306	93.06%
CYP3A4 substrate	-	0.5860	58.60%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	+	0.5878	58.78%
CYP3A4 inhibition	-	0.9448	94.48%
CYP2C9 inhibition	-	0.9648	96.48%
CYP2C19 inhibition	-	0.8948	89.48%
CYP2D6 inhibition	-	0.8826	88.26%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	-	0.9979	99.79%
CYP inhibitory promiscuity	-	0.9686	96.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5927	59.27%
Eye corrosion	-	0.9695	96.95%
Eye irritation	+	0.6349	63.49%
Skin irritation	-	0.6162	61.62%
Skin corrosion	-	0.6963	69.63%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7925	79.25%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.6729	67.29%
skin sensitisation	-	0.8955	89.55%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5059	50.59%
Acute Oral Toxicity (c)	III	0.7991	79.91%
Estrogen receptor binding	-	0.9202	92.02%
Androgen receptor binding	-	0.7474	74.74%
Thyroid receptor binding	-	0.6457	64.57%
Glucocorticoid receptor binding	-	0.6848	68.48%
Aromatase binding	-	0.7693	76.93%
PPAR gamma	-	0.6108	61.08%
Honey bee toxicity	-	0.9442	94.42%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.8468	84.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.52%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.76%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.97%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.00%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.45%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.78%	96.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.96%	90.71%

Plants that contains it

• Hyoscyamus albus

Cross-Links

• PubChem: 101608997
• LOTUS: LTS0210343
• wikiData: Q105242279