N-[2-[1-(3,4-dimethoxyphenyl)-4-oxocyclohexyl]ethyl]-N-methylacetamide

Details

• Internal ID: bf87b5bd-e5e6-41bf-8e42-848a0c3a3e6b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: N-[2-[1-(3,4-dimethoxyphenyl)-4-oxocyclohexyl]ethyl]-N-methylacetamide
• InChI: InChI=1S/C19H27NO4/c1-14(21)20(2)12-11-19(9-7-16(22)8-10-19)15-5-6-17(23-3)18(13-15)24-4/h5-6,13H,7-12H2,1-4H3
• InChI Key: UOEVXTBUCMGLNI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₇NO₄
• Molecular Weight: 333.40 g/mol
• Exact Mass: 333.19400834 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9838	98.38%
Caco-2	+	0.8870	88.70%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8448	84.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9315	93.15%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6475	64.75%
P-glycoprotein inhibitior	-	0.7127	71.27%
P-glycoprotein substrate	-	0.6141	61.41%
CYP3A4 substrate	+	0.6189	61.89%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7991	79.91%
CYP3A4 inhibition	+	0.7784	77.84%
CYP2C9 inhibition	-	0.6798	67.98%
CYP2C19 inhibition	-	0.5894	58.94%
CYP2D6 inhibition	-	0.8942	89.42%
CYP1A2 inhibition	-	0.8387	83.87%
CYP2C8 inhibition	-	0.8555	85.55%
CYP inhibitory promiscuity	-	0.8389	83.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7823	78.23%
Carcinogenicity (trinary)	Non-required	0.6536	65.36%
Eye corrosion	-	0.9932	99.32%
Eye irritation	-	0.8756	87.56%
Skin irritation	-	0.7987	79.87%
Skin corrosion	-	0.9484	94.84%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8324	83.24%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.5601	56.01%
skin sensitisation	-	0.8900	89.00%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7503	75.03%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8284	82.84%
Acute Oral Toxicity (c)	III	0.5980	59.80%
Estrogen receptor binding	-	0.6059	60.59%
Androgen receptor binding	+	0.5842	58.42%
Thyroid receptor binding	+	0.5203	52.03%
Glucocorticoid receptor binding	-	0.5201	52.01%
Aromatase binding	+	0.5516	55.16%
PPAR gamma	-	0.7565	75.65%
Honey bee toxicity	-	0.8831	88.31%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7001	70.01%
Fish aquatic toxicity	+	0.9567	95.67%

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	98.04%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.89%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.92%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.39%	95.56%
CHEMBL2535	P11166	Glucose transporter	87.68%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.43%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.24%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.44%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	82.89%	94.75%

Plants that contains it

• Mesembryanthemum tortuosum

Cross-Links

• PubChem: 163002724
• LOTUS: LTS0140550
• wikiData: Q105276305