Acetic acid,(5-oxopiperazinylidene)-,ethyl ester,(2E)-(9ci)

Details

• Internal ID: 2642e72c-6635-49aa-9088-bc02daa22a90
• 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: ethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate
• SMILES (Canonical): CCOC(=O)C=C1CNC(=O)CN1
• SMILES (Isomeric): CCOC(=O)/C=C/1\CNC(=O)CN1
• InChI: InChI=1S/C8H12N2O3/c1-2-13-8(12)3-6-4-10-7(11)5-9-6/h3,9H,2,4-5H2,1H3,(H,10,11)/b6-3+
• InChI Key: KKCWWMYBPGHAPQ-ZZXKWVIFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂N₂O₃
• Molecular Weight: 184.19 g/mol
• Exact Mass: 184.08479225 g/mol
• Topological Polar Surface Area (TPSA): 67.40 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.85
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9418	94.18%
Caco-2	+	0.8284	82.84%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7472	74.72%
OATP2B1 inhibitior	-	0.8636	86.36%
OATP1B1 inhibitior	+	0.9551	95.51%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9230	92.30%
P-glycoprotein inhibitior	-	0.9839	98.39%
P-glycoprotein substrate	-	0.9342	93.42%
CYP3A4 substrate	-	0.5700	57.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8872	88.72%
CYP3A4 inhibition	-	0.9047	90.47%
CYP2C9 inhibition	-	0.8912	89.12%
CYP2C19 inhibition	-	0.7880	78.80%
CYP2D6 inhibition	-	0.9272	92.72%
CYP1A2 inhibition	-	0.8059	80.59%
CYP2C8 inhibition	-	0.9324	93.24%
CYP inhibitory promiscuity	-	0.9167	91.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6393	63.93%
Eye corrosion	-	0.9787	97.87%
Eye irritation	+	0.8768	87.68%
Skin irritation	-	0.7703	77.03%
Skin corrosion	-	0.9350	93.50%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5912	59.12%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5138	51.38%
skin sensitisation	-	0.8597	85.97%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.5718	57.18%
Acute Oral Toxicity (c)	III	0.6921	69.21%
Estrogen receptor binding	-	0.9485	94.85%
Androgen receptor binding	-	0.6359	63.59%
Thyroid receptor binding	-	0.7298	72.98%
Glucocorticoid receptor binding	-	0.8319	83.19%
Aromatase binding	-	0.7859	78.59%
PPAR gamma	-	0.7576	75.76%
Honey bee toxicity	-	0.9489	94.89%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.7897	78.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	94.91%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.69%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.21%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.24%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.41%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	83.36%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.32%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.31%	97.09%

Plants that contains it

• Aucklandia costus

Cross-Links

• PubChem: 45099884
• NPASS: NPC30189