3-Benzoyl-4-(3-methyl-3h-imidazol-4-ylmethyl)-dihydro-furan-2-one

Details

• Internal ID: c19039fe-dc29-4e8b-b911-bda3e3ce9546
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 3-benzoyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
• SMILES (Canonical): CN1C=NC=C1CC2COC(=O)C2C(=O)C3=CC=CC=C3
• SMILES (Isomeric): CN1C=NC=C1CC2COC(=O)C2C(=O)C3=CC=CC=C3
• InChI: InChI=1S/C16H16N2O3/c1-18-10-17-8-13(18)7-12-9-21-16(20)14(12)15(19)11-5-3-2-4-6-11/h2-6,8,10,12,14H,7,9H2,1H3
• InChI Key: SQNFTXOZBQWJPQ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆N₂O₃
• Molecular Weight: 284.31 g/mol
• Exact Mass: 284.11609238 g/mol
• Topological Polar Surface Area (TPSA): 61.20 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.63
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.8468	84.68%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.4153	41.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9382	93.82%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6102	61.02%
P-glycoprotein inhibitior	-	0.7881	78.81%
P-glycoprotein substrate	-	0.7244	72.44%
CYP3A4 substrate	-	0.5697	56.97%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8802	88.02%
CYP3A4 inhibition	-	0.5708	57.08%
CYP2C9 inhibition	-	0.8615	86.15%
CYP2C19 inhibition	-	0.7517	75.17%
CYP2D6 inhibition	-	0.8754	87.54%
CYP1A2 inhibition	-	0.6169	61.69%
CYP2C8 inhibition	-	0.7600	76.00%
CYP inhibitory promiscuity	-	0.8551	85.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6121	61.21%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.9095	90.95%
Skin irritation	-	0.7464	74.64%
Skin corrosion	-	0.9319	93.19%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6239	62.39%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6505	65.05%
skin sensitisation	-	0.8992	89.92%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6084	60.84%
Acute Oral Toxicity (c)	III	0.5771	57.71%
Estrogen receptor binding	+	0.6012	60.12%
Androgen receptor binding	+	0.5243	52.43%
Thyroid receptor binding	-	0.6143	61.43%
Glucocorticoid receptor binding	+	0.5655	56.55%
Aromatase binding	+	0.7205	72.05%
PPAR gamma	-	0.6410	64.10%
Honey bee toxicity	-	0.9673	96.73%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.6928	69.28%

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	96.54%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.77%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.06%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.88%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.39%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.98%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.95%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.51%	97.25%
CHEMBL4208	P20618	Proteasome component C5	81.28%	90.00%

Plants that contains it

• Pilocarpus microphyllus

Cross-Links

• PubChem: 101452192
• LOTUS: LTS0141554
• wikiData: Q105258194