3-(1-Hydroxyethyl)piperazine-2,5-dione

Details

• Internal ID: f1e7113a-6d29-44bd-86a0-2b08fd76894e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 3-(1-hydroxyethyl)piperazine-2,5-dione
• SMILES (Canonical): CC(C1C(=O)NCC(=O)N1)O
• SMILES (Isomeric): CC(C1C(=O)NCC(=O)N1)O
• InChI: InChI=1S/C6H10N2O3/c1-3(9)5-6(11)7-2-4(10)8-5/h3,5,9H,2H2,1H3,(H,7,11)(H,8,10)
• InChI Key: QPENGVPAWUAJDV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀N₂O₃
• Molecular Weight: 158.16 g/mol
• Exact Mass: 158.06914219 g/mol
• Topological Polar Surface Area (TPSA): 78.40 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -2.02
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• 1822532-44-4
• SCHEMBL9182647
• EN300-1664646

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7302	73.02%
Caco-2	-	0.7166	71.66%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7747	77.47%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9533	95.33%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9611	96.11%
P-glycoprotein inhibitior	-	0.9666	96.66%
P-glycoprotein substrate	-	0.7672	76.72%
CYP3A4 substrate	-	0.6424	64.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8568	85.68%
CYP3A4 inhibition	-	0.9881	98.81%
CYP2C9 inhibition	-	0.9722	97.22%
CYP2C19 inhibition	-	0.9686	96.86%
CYP2D6 inhibition	-	0.9749	97.49%
CYP1A2 inhibition	-	0.9390	93.90%
CYP2C8 inhibition	-	0.9914	99.14%
CYP inhibitory promiscuity	-	0.9948	99.48%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7305	73.05%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.4876	48.76%
Skin irritation	-	0.7751	77.51%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	-	0.8291	82.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.8415	84.15%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	-	0.9081	90.81%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5052	50.52%
Acute Oral Toxicity (c)	III	0.6860	68.60%
Estrogen receptor binding	-	0.8634	86.34%
Androgen receptor binding	-	0.8440	84.40%
Thyroid receptor binding	-	0.8114	81.14%
Glucocorticoid receptor binding	-	0.8649	86.49%
Aromatase binding	-	0.8475	84.75%
PPAR gamma	-	0.7646	76.46%
Honey bee toxicity	-	0.9272	92.72%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.9943	99.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.42%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.73%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.95%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.01%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.90%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.34%	90.08%
CHEMBL255	P29275	Adenosine A2b receptor	84.90%	98.59%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.50%	88.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.57%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.97%	95.56%
CHEMBL4208	P20618	Proteasome component C5	80.25%	90.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.19%	91.03%

Plants that contains it

• Arenaria oreophila

Cross-Links

• PubChem: 19808082
• LOTUS: LTS0249331
• wikiData: Q105225337