5-[(4-Ethyl-5-oxooxolan-3-yl)methylidene]-1-methylimidazolidine-2,4-dione

Details

• Internal ID: 295060cb-97ab-4382-b124-125f8c5b98e9
• Taxonomy: Organoheterocyclic compounds > Azolidines > Imidazolidines > Hydantoins
• IUPAC Name: 5-[(4-ethyl-5-oxooxolan-3-yl)methylidene]-1-methylimidazolidine-2,4-dione
• InChI: InChI=1S/C11H14N2O4/c1-3-7-6(5-17-10(7)15)4-8-9(14)12-11(16)13(8)2/h4,6-7H,3,5H2,1-2H3,(H,12,14,16)
• InChI Key: MIIPHTPXCTWLLA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄N₂O₄
• Molecular Weight: 238.24 g/mol
• Exact Mass: 238.09535693 g/mol
• Topological Polar Surface Area (TPSA): 75.70 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.25
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9626	96.26%
Caco-2	+	0.7433	74.33%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4583	45.83%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.9207	92.07%
OATP1B3 inhibitior	+	0.9344	93.44%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9796	97.96%
P-glycoprotein inhibitior	-	0.9763	97.63%
P-glycoprotein substrate	-	0.6531	65.31%
CYP3A4 substrate	-	0.5477	54.77%
CYP2C9 substrate	-	0.5698	56.98%
CYP2D6 substrate	-	0.8985	89.85%
CYP3A4 inhibition	-	0.6775	67.75%
CYP2C9 inhibition	-	0.8441	84.41%
CYP2C19 inhibition	-	0.7011	70.11%
CYP2D6 inhibition	-	0.9011	90.11%
CYP1A2 inhibition	-	0.6596	65.96%
CYP2C8 inhibition	-	0.9562	95.62%
CYP inhibitory promiscuity	-	0.9426	94.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5722	57.22%
Eye corrosion	-	0.9745	97.45%
Eye irritation	-	0.9482	94.82%
Skin irritation	-	0.7431	74.31%
Skin corrosion	-	0.9310	93.10%
Ames mutagenesis	-	0.5228	52.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.7573	75.73%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.7677	76.77%
skin sensitisation	-	0.8423	84.23%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4807	48.07%
Acute Oral Toxicity (c)	III	0.6356	63.56%
Estrogen receptor binding	-	0.5970	59.70%
Androgen receptor binding	-	0.5492	54.92%
Thyroid receptor binding	-	0.7018	70.18%
Glucocorticoid receptor binding	-	0.6561	65.61%
Aromatase binding	-	0.6391	63.91%
PPAR gamma	-	0.7547	75.47%
Honey bee toxicity	-	0.9079	90.79%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8937	89.37%

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	98.33%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.94%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.58%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	95.40%	89.63%
CHEMBL255	P29275	Adenosine A2b receptor	95.00%	98.59%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.23%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.83%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.32%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.67%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.97%	89.34%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.94%	90.08%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.70%	94.66%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.30%	100.00%

Plants that contains it

• Pilocarpus grandiflorus

Cross-Links

• PubChem: 72985581
• LOTUS: LTS0132151
• wikiData: Q104171724