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2,5-Piperazinedione

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 6938e91d-6bd0-413f-ae37-61dee83af56d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name piperazine-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)
InChI Key BXRNXXXXHLBUKK-UHFFFAOYSA-N
Popularity 541 references in papers

Physical and Chemical Properties

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Molecular Formula C4H6N2O2
Molecular Weight 114.10 g/mol
Exact Mass 114.042927438 g/mol
Topological Polar Surface Area (TPSA) 58.20 Ų
XlogP -1.30
Atomic LogP (AlogP) -1.77
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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2,5-Piperazinedione
106-57-0
GLYCINE ANHYDRIDE
2,5-Dioxopiperazine
2,5-DIKETOPIPERAZINE
Cycloglycylglycine
Cyclodiglycine
Glycylglycine lactam
Cyclo(glycylglycyl)
Diglycolyl diamide
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2,5-Piperazinedione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9248 92.48%
Caco-2 + 0.5714 57.14%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.9714 97.14%
Subcellular localzation Mitochondria 0.5437 54.37%
OATP2B1 inhibitior - 0.8625 86.25%
OATP1B1 inhibitior + 0.9863 98.63%
OATP1B3 inhibitior + 0.9523 95.23%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.9689 96.89%
P-glycoprotein inhibitior - 0.9854 98.54%
P-glycoprotein substrate - 0.9853 98.53%
CYP3A4 substrate - 0.8053 80.53%
CYP2C9 substrate - 0.6075 60.75%
CYP2D6 substrate - 0.8662 86.62%
CYP3A4 inhibition - 0.9932 99.32%
CYP2C9 inhibition - 0.9675 96.75%
CYP2C19 inhibition - 0.9266 92.66%
CYP2D6 inhibition - 0.9751 97.51%
CYP1A2 inhibition - 0.8633 86.33%
CYP2C8 inhibition - 0.9983 99.83%
CYP inhibitory promiscuity - 0.9915 99.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8613 86.13%
Carcinogenicity (trinary) Non-required 0.6960 69.60%
Eye corrosion - 0.9267 92.67%
Eye irritation + 0.9713 97.13%
Skin irritation - 0.7179 71.79%
Skin corrosion - 0.9051 90.51%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8127 81.27%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.8928 89.28%
skin sensitisation - 0.9127 91.27%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.6739 67.39%
Acute Oral Toxicity (c) III 0.6724 67.24%
Estrogen receptor binding - 0.9508 95.08%
Androgen receptor binding - 0.7795 77.95%
Thyroid receptor binding - 0.8810 88.10%
Glucocorticoid receptor binding - 0.9317 93.17%
Aromatase binding - 0.8341 83.41%
PPAR gamma - 0.8525 85.25%
Honey bee toxicity - 0.9172 91.72%
Biodegradation + 0.7000 70.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.9906 99.06%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 84.73% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.27% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.38% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 80.84% 98.59%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 7817
LOTUS LTS0200879
wikiData Q27101960