(2R)-4-methyl-2-[[(2S)-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]oxy]-1,2-dihydropyrrol-5-one

Details

• Internal ID: 8eff0770-fb73-49e5-8fbb-72d3cdbdfbdf
• Taxonomy: Organoheterocyclic compounds > Pyrrolines
• IUPAC Name: (2R)-4-methyl-2-[[(2S)-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]oxy]-1,2-dihydropyrrol-5-one
• SMILES (Canonical): CC1=CC(NC1=O)OC2C=C(C(=O)N2)C
• SMILES (Isomeric): CC1=C[C@H](NC1=O)O[C@H]2C=C(C(=O)N2)C
• InChI: InChI=1S/C10H12N2O3/c1-5-3-7(11-9(5)13)15-8-4-6(2)10(14)12-8/h3-4,7-8H,1-2H3,(H,11,13)(H,12,14)/t7-,8+
• InChI Key: GPVQJVMIYJKIFC-OCAPTIKFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂N₂O₃
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.08479225 g/mol
• Topological Polar Surface Area (TPSA): 67.40 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.19
• H-Bond Acceptor: 3
• 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	+	0.9828	98.28%
Caco-2	-	0.5937	59.37%
Blood Brain Barrier	+	0.8621	86.21%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7183	71.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9445	94.45%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9655	96.55%
P-glycoprotein inhibitior	-	0.9323	93.23%
P-glycoprotein substrate	-	0.9562	95.62%
CYP3A4 substrate	-	0.6305	63.05%
CYP2C9 substrate	+	0.5989	59.89%
CYP2D6 substrate	-	0.9095	90.95%
CYP3A4 inhibition	-	0.9137	91.37%
CYP2C9 inhibition	-	0.8346	83.46%
CYP2C19 inhibition	-	0.8698	86.98%
CYP2D6 inhibition	-	0.8636	86.36%
CYP1A2 inhibition	-	0.7489	74.89%
CYP2C8 inhibition	-	0.9816	98.16%
CYP inhibitory promiscuity	-	0.7694	76.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8371	83.71%
Carcinogenicity (trinary)	Non-required	0.5278	52.78%
Eye corrosion	-	0.9237	92.37%
Eye irritation	-	0.8207	82.07%
Skin irritation	-	0.8153	81.53%
Skin corrosion	-	0.9317	93.17%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8144	81.44%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5584	55.84%
skin sensitisation	-	0.8936	89.36%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5363	53.63%
Acute Oral Toxicity (c)	III	0.5292	52.92%
Estrogen receptor binding	-	0.7520	75.20%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6539	65.39%
Glucocorticoid receptor binding	-	0.8133	81.33%
Aromatase binding	-	0.7089	70.89%
PPAR gamma	-	0.7834	78.34%
Honey bee toxicity	-	0.8845	88.45%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.4453	44.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.81%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.75%	94.75%
CHEMBL2581	P07339	Cathepsin D	87.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.98%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.69%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.48%	99.23%
CHEMBL255	P29275	Adenosine A2b receptor	80.19%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.09%	94.45%

Plants that contains it

• Lilium candidum
• Lilium hansonii

Cross-Links

• PubChem: 101630365
• LOTUS: LTS0146272
• wikiData: Q105015206