3-Methoxy-1-(3-methyl-2-oxobutyl)-4-prop-1-en-2-ylimidazolidin-2-one

Details

• Internal ID: 034a1c97-618d-4ae3-9eb6-e297d34389c8
• Taxonomy: Organoheterocyclic compounds > Azolidines > Imidazolidines > Imidazolidinones
• IUPAC Name: 3-methoxy-1-(3-methyl-2-oxobutyl)-4-prop-1-en-2-ylimidazolidin-2-one
• InChI: InChI=1S/C12H20N2O3/c1-8(2)10-6-13(7-11(15)9(3)4)12(16)14(10)17-5/h9-10H,1,6-7H2,2-5H3
• InChI Key: VSNNVRFWSAHGLN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀N₂O₃
• Molecular Weight: 240.30 g/mol
• Exact Mass: 240.14739250 g/mol
• Topological Polar Surface Area (TPSA): 49.90 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.46
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9500	95.00%
Caco-2	+	0.6961	69.61%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6381	63.81%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.9535	95.35%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9321	93.21%
P-glycoprotein inhibitior	-	0.9435	94.35%
P-glycoprotein substrate	-	0.7039	70.39%
CYP3A4 substrate	+	0.5229	52.29%
CYP2C9 substrate	-	0.8164	81.64%
CYP2D6 substrate	-	0.8148	81.48%
CYP3A4 inhibition	-	0.7467	74.67%
CYP2C9 inhibition	-	0.7310	73.10%
CYP2C19 inhibition	-	0.6115	61.15%
CYP2D6 inhibition	-	0.8680	86.80%
CYP1A2 inhibition	-	0.7849	78.49%
CYP2C8 inhibition	-	0.9838	98.38%
CYP inhibitory promiscuity	-	0.9021	90.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.4138	41.38%
Eye corrosion	-	0.9737	97.37%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7603	76.03%
Skin corrosion	-	0.9129	91.29%
Ames mutagenesis	-	0.7591	75.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.5939	59.39%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8318	83.18%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6103	61.03%
Acute Oral Toxicity (c)	III	0.5534	55.34%
Estrogen receptor binding	-	0.7473	74.73%
Androgen receptor binding	-	0.6299	62.99%
Thyroid receptor binding	-	0.6585	65.85%
Glucocorticoid receptor binding	-	0.7149	71.49%
Aromatase binding	-	0.5981	59.81%
PPAR gamma	-	0.7462	74.62%
Honey bee toxicity	-	0.8485	84.85%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.4841	48.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.89%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.46%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.74%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.18%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.22%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.02%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.92%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.55%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.02%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.58%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.45%	95.89%

Plants that contains it

• Alchornea floribunda

Cross-Links

• PubChem: 15558602
• LOTUS: LTS0147198
• wikiData: Q105292387