2-Pyrrolidinone, 5-[(1,1,2-trimethyl-2-propenyl)dioxy]-

Details

• Internal ID: ad48e2ab-fdea-4362-b4aa-3b9f63455430
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-2-ones
• IUPAC Name: 5-(2,3-dimethylbut-3-en-2-ylperoxy)pyrrolidin-2-one
• SMILES (Canonical): CC(=C)C(C)(C)OOC1CCC(=O)N1
• SMILES (Isomeric): CC(=C)C(C)(C)OOC1CCC(=O)N1
• InChI: InChI=1S/C10H17NO3/c1-7(2)10(3,4)14-13-9-6-5-8(12)11-9/h9H,1,5-6H2,2-4H3,(H,11,12)
• InChI Key: MYQDESNANFPZON-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇NO₃
• Molecular Weight: 199.25 g/mol
• Exact Mass: 199.12084340 g/mol
• Topological Polar Surface Area (TPSA): 47.60 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.53
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 2-Pyrrolidinone, 5-[(1,1,2-trimethyl-2-propenyl)dioxy]-
• DTXSID10448792

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.6151	61.51%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6638	66.38%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9538	95.38%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9499	94.99%
P-glycoprotein inhibitior	-	0.9535	95.35%
P-glycoprotein substrate	-	0.8387	83.87%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8654	86.54%
CYP3A4 inhibition	-	0.9174	91.74%
CYP2C9 inhibition	-	0.7550	75.50%
CYP2C19 inhibition	-	0.7174	71.74%
CYP2D6 inhibition	-	0.9011	90.11%
CYP1A2 inhibition	-	0.7674	76.74%
CYP2C8 inhibition	-	0.9247	92.47%
CYP inhibitory promiscuity	-	0.5878	58.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8028	80.28%
Carcinogenicity (trinary)	Non-required	0.5104	51.04%
Eye corrosion	-	0.9628	96.28%
Eye irritation	-	0.4830	48.30%
Skin irritation	-	0.7705	77.05%
Skin corrosion	-	0.9122	91.22%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7697	76.97%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.7033	70.33%
skin sensitisation	-	0.8125	81.25%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5368	53.68%
Acute Oral Toxicity (c)	III	0.5186	51.86%
Estrogen receptor binding	-	0.6376	63.76%
Androgen receptor binding	-	0.9127	91.27%
Thyroid receptor binding	+	0.5155	51.55%
Glucocorticoid receptor binding	-	0.8047	80.47%
Aromatase binding	-	0.6692	66.92%
PPAR gamma	-	0.7070	70.70%
Honey bee toxicity	-	0.8491	84.91%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.7752	77.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.41%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	94.37%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.68%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.22%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.77%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.51%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.99%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	87.66%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.25%	90.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.84%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.78%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.38%	93.04%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.56%	92.68%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.24%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.02%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.71%	93.03%

Plants that contains it

• Silene baccifera

Cross-Links

• PubChem: 10932450
• LOTUS: LTS0110821
• wikiData: Q82267945