Uguenenonamide

Details

• Internal ID: aba63151-6146-4542-9204-074f19aa7dd1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide
• InChI: InChI=1S/C16H15NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,19)
• InChI Key: JNLQFMNPXWPCBR-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₅NO₃
• Molecular Weight: 269.29 g/mol
• Exact Mass: 269.10519334 g/mol
• Topological Polar Surface Area (TPSA): 55.40 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.8321	83.21%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8787	87.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9430	94.30%
OATP1B3 inhibitior	+	0.9552	95.52%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6018	60.18%
P-glycoprotein inhibitior	-	0.8782	87.82%
P-glycoprotein substrate	-	0.9002	90.02%
CYP3A4 substrate	-	0.5865	58.65%
CYP2C9 substrate	-	0.7865	78.65%
CYP2D6 substrate	-	0.7943	79.43%
CYP3A4 inhibition	-	0.5431	54.31%
CYP2C9 inhibition	-	0.7603	76.03%
CYP2C19 inhibition	+	0.6279	62.79%
CYP2D6 inhibition	-	0.9439	94.39%
CYP1A2 inhibition	-	0.6073	60.73%
CYP2C8 inhibition	-	0.6262	62.62%
CYP inhibitory promiscuity	+	0.5982	59.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7020	70.20%
Carcinogenicity (trinary)	Non-required	0.5552	55.52%
Eye corrosion	-	0.9840	98.40%
Eye irritation	+	0.6230	62.30%
Skin irritation	-	0.8598	85.98%
Skin corrosion	-	0.9717	97.17%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5243	52.43%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.9588	95.88%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5099	50.99%
Acute Oral Toxicity (c)	III	0.7489	74.89%
Estrogen receptor binding	-	0.4860	48.60%
Androgen receptor binding	+	0.6274	62.74%
Thyroid receptor binding	-	0.6889	68.89%
Glucocorticoid receptor binding	-	0.5804	58.04%
Aromatase binding	+	0.7422	74.22%
PPAR gamma	-	0.5974	59.74%
Honey bee toxicity	-	0.9762	97.62%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.5888	58.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	99.11%	90.17%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	98.69%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	96.16%	81.11%
CHEMBL4208	P20618	Proteasome component C5	94.63%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.38%	96.09%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	92.23%	96.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.53%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.56%	99.17%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	88.28%	89.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.94%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.06%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.01%	91.07%
CHEMBL2535	P11166	Glucose transporter	85.70%	98.75%
CHEMBL2581	P07339	Cathepsin D	85.09%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	84.76%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.06%	100.00%

Plants that contains it

• Vepris uguenensis

Cross-Links

• PubChem: 12584427
• LOTUS: LTS0257145
• wikiData: Q82357146