2,5-Piperazinedione, 3-[(1S)-1-methylpropyl]-, (3S)-

Details

• Internal ID: 4b05cef2-9af3-4efb-ab75-562486ff3939
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S)-3-[(2S)-butan-2-yl]piperazine-2,5-dione
• InChI: InChI=1S/C8H14N2O2/c1-3-5(2)7-8(12)9-4-6(11)10-7/h5,7H,3-4H2,1-2H3,(H,9,12)(H,10,11)/t5-,7-/m0/s1
• InChI Key: RGYQFKJCIVSAKS-FSPLSTOPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄N₂O₂
• Molecular Weight: 170.21 g/mol
• Exact Mass: 170.105527694 g/mol
• Topological Polar Surface Area (TPSA): 58.20 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): -0.35
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 2,5-Piperazinedione, 3-[(1S)-1-methylpropyl]-, (3S)-
• DTXSID50473462

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9710	97.10%
Caco-2	+	0.5096	50.96%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5995	59.95%
OATP2B1 inhibitior	-	0.8479	84.79%
OATP1B1 inhibitior	+	0.9264	92.64%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9213	92.13%
P-glycoprotein inhibitior	-	0.9568	95.68%
P-glycoprotein substrate	-	0.6485	64.85%
CYP3A4 substrate	-	0.6436	64.36%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8630	86.30%
CYP3A4 inhibition	-	0.9664	96.64%
CYP2C9 inhibition	-	0.9625	96.25%
CYP2C19 inhibition	-	0.8958	89.58%
CYP2D6 inhibition	-	0.9761	97.61%
CYP1A2 inhibition	-	0.9109	91.09%
CYP2C8 inhibition	-	0.9805	98.05%
CYP inhibitory promiscuity	-	0.9893	98.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8113	81.13%
Carcinogenicity (trinary)	Non-required	0.6948	69.48%
Eye corrosion	-	0.9785	97.85%
Eye irritation	-	0.7558	75.58%
Skin irritation	-	0.7550	75.50%
Skin corrosion	-	0.9182	91.82%
Ames mutagenesis	-	0.8091	80.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.7023	70.23%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6105	61.05%
skin sensitisation	-	0.8963	89.63%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5649	56.49%
Acute Oral Toxicity (c)	III	0.6846	68.46%
Estrogen receptor binding	-	0.8247	82.47%
Androgen receptor binding	-	0.8041	80.41%
Thyroid receptor binding	-	0.8311	83.11%
Glucocorticoid receptor binding	-	0.9041	90.41%
Aromatase binding	-	0.7536	75.36%
PPAR gamma	-	0.8285	82.85%
Honey bee toxicity	-	0.8683	86.83%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.9585	95.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.33%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.89%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.44%	97.25%
CHEMBL255	P29275	Adenosine A2b receptor	92.59%	98.59%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.28%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.68%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.96%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.99%	88.56%
CHEMBL1937	Q92769	Histone deacetylase 2	82.96%	94.75%
CHEMBL202	P00374	Dihydrofolate reductase	82.23%	89.92%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.14%	96.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.92%	90.71%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.53%	94.66%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.31%	91.11%
CHEMBL1801	P00747	Plasminogen	80.59%	92.44%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	80.18%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11816108
• LOTUS: LTS0014087
• wikiData: Q82302875