6-Hydroxy-4,6-dimethyl-7-[4-(methylamino)phenyl]-7-oxohepta-2,4-dienamide

Details

• Internal ID: fc4bbd30-a6a1-42cc-916f-8683f7241240
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 6-hydroxy-4,6-dimethyl-7-[4-(methylamino)phenyl]-7-oxohepta-2,4-dienamide
• InChI: InChI=1S/C16H20N2O3/c1-11(4-9-14(17)19)10-16(2,21)15(20)12-5-7-13(18-3)8-6-12/h4-10,18,21H,1-3H3,(H2,17,19)
• InChI Key: QMCZLRXYFCJYKB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀N₂O₃
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.14739250 g/mol
• Topological Polar Surface Area (TPSA): 92.40 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9282	92.82%
Caco-2	+	0.7989	79.89%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6765	67.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9553	95.53%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5469	54.69%
P-glycoprotein inhibitior	-	0.8312	83.12%
P-glycoprotein substrate	-	0.7128	71.28%
CYP3A4 substrate	-	0.5370	53.70%
CYP2C9 substrate	-	0.7984	79.84%
CYP2D6 substrate	-	0.8363	83.63%
CYP3A4 inhibition	-	0.7802	78.02%
CYP2C9 inhibition	-	0.5821	58.21%
CYP2C19 inhibition	-	0.8119	81.19%
CYP2D6 inhibition	-	0.8997	89.97%
CYP1A2 inhibition	-	0.7962	79.62%
CYP2C8 inhibition	-	0.6619	66.19%
CYP inhibitory promiscuity	-	0.8713	87.13%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.6731	67.31%
Carcinogenicity (trinary)	Non-required	0.5162	51.62%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.9365	93.65%
Skin irritation	-	0.8036	80.36%
Skin corrosion	-	0.9667	96.67%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4659	46.59%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.6448	64.48%
skin sensitisation	-	0.8728	87.28%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7425	74.25%
Acute Oral Toxicity (c)	III	0.6599	65.99%
Estrogen receptor binding	+	0.8364	83.64%
Androgen receptor binding	-	0.6875	68.75%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.7159	71.59%
Aromatase binding	+	0.6423	64.23%
PPAR gamma	+	0.6102	61.02%
Honey bee toxicity	-	0.9619	96.19%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.6747	67.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	91.37%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.19%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.39%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.89%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.78%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.19%	95.56%
CHEMBL4208	P20618	Proteasome component C5	81.79%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.48%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.01%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162819572
• LOTUS: LTS0146300
• wikiData: Q104195957