3,5-Bis(2-methylpropyl)-6-propan-2-ylpiperazin-2-one

Details

• Internal ID: 9d60907f-bd9d-46af-8875-32cf2485de13
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
• IUPAC Name: 3,5-bis(2-methylpropyl)-6-propan-2-ylpiperazin-2-one
• SMILES (Canonical): CC(C)CC1C(NC(=O)C(N1)CC(C)C)C(C)C
• SMILES (Isomeric): CC(C)CC1C(NC(=O)C(N1)CC(C)C)C(C)C
• InChI: InChI=1S/C15H30N2O/c1-9(2)7-12-14(11(5)6)17-15(18)13(16-12)8-10(3)4/h9-14,16H,7-8H2,1-6H3,(H,17,18)
• InChI Key: GHNFQFAWPOCNIL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₃₀N₂O
• Molecular Weight: 254.41 g/mol
• Exact Mass: 254.235813585 g/mol
• Topological Polar Surface Area (TPSA): 41.10 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 2.56
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	-	0.5211	52.11%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5634	56.34%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.9367	93.67%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7568	75.68%
BSEP inhibitior	-	0.8334	83.34%
P-glycoprotein inhibitior	-	0.8658	86.58%
P-glycoprotein substrate	-	0.6627	66.27%
CYP3A4 substrate	-	0.6324	63.24%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7248	72.48%
CYP3A4 inhibition	-	0.9256	92.56%
CYP2C9 inhibition	-	0.9041	90.41%
CYP2C19 inhibition	-	0.7796	77.96%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	-	0.8916	89.16%
CYP2C8 inhibition	-	0.9834	98.34%
CYP inhibitory promiscuity	-	0.9346	93.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8110	81.10%
Carcinogenicity (trinary)	Non-required	0.6814	68.14%
Eye corrosion	-	0.9449	94.49%
Eye irritation	-	0.8862	88.62%
Skin irritation	-	0.7343	73.43%
Skin corrosion	-	0.8607	86.07%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6860	68.60%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8377	83.77%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6476	64.76%
Acute Oral Toxicity (c)	III	0.6875	68.75%
Estrogen receptor binding	-	0.6304	63.04%
Androgen receptor binding	-	0.7393	73.93%
Thyroid receptor binding	-	0.5524	55.24%
Glucocorticoid receptor binding	-	0.8545	85.45%
Aromatase binding	-	0.6048	60.48%
PPAR gamma	-	0.7001	70.01%
Honey bee toxicity	-	0.9135	91.35%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.7790	77.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.05%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.10%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.54%	97.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.91%	90.08%
CHEMBL1937	Q92769	Histone deacetylase 2	88.19%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.01%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.06%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.22%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.81%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	81.40%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.15%	91.11%
CHEMBL255	P29275	Adenosine A2b receptor	80.52%	98.59%

Plants that contains it

• Arum palaestinum

Cross-Links

• PubChem: 73310400
• LOTUS: LTS0252828
• wikiData: Q105008623