3-methoxy-2-methyl-6-(11-oxododecyl)-1H-pyridin-4-one

Details

• Internal ID: a72ffc4a-c43f-40e7-95c9-d85dc9904573
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers
• IUPAC Name: 3-methoxy-2-methyl-6-(11-oxododecyl)-1H-pyridin-4-one
• InChI: InChI=1S/C19H31NO3/c1-15(21)12-10-8-6-4-5-7-9-11-13-17-14-18(22)19(23-3)16(2)20-17/h14H,4-13H2,1-3H3,(H,20,22)
• InChI Key: MBHUVYWCZVGFQU-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₁NO₃
• Molecular Weight: 321.50 g/mol
• Exact Mass: 321.23039385 g/mol
• Topological Polar Surface Area (TPSA): 55.40 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.33
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.7201	72.01%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8410	84.10%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9218	92.18%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8353	83.53%
P-glycoprotein inhibitior	-	0.6479	64.79%
P-glycoprotein substrate	-	0.8110	81.10%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5824	58.24%
CYP2D6 substrate	-	0.8123	81.23%
CYP3A4 inhibition	-	0.6685	66.85%
CYP2C9 inhibition	-	0.8709	87.09%
CYP2C19 inhibition	-	0.6049	60.49%
CYP2D6 inhibition	-	0.8183	81.83%
CYP1A2 inhibition	+	0.5539	55.39%
CYP2C8 inhibition	-	0.8374	83.74%
CYP inhibitory promiscuity	-	0.7380	73.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6893	68.93%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.6016	60.16%
Skin irritation	-	0.7382	73.82%
Skin corrosion	-	0.9160	91.60%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8377	83.77%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5658	56.58%
skin sensitisation	-	0.8756	87.56%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7948	79.48%
Acute Oral Toxicity (c)	III	0.6773	67.73%
Estrogen receptor binding	-	0.5817	58.17%
Androgen receptor binding	-	0.7567	75.67%
Thyroid receptor binding	+	0.5732	57.32%
Glucocorticoid receptor binding	-	0.5087	50.87%
Aromatase binding	-	0.7160	71.60%
PPAR gamma	-	0.5074	50.74%
Honey bee toxicity	-	0.9674	96.74%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5024	50.24%
Fish aquatic toxicity	-	0.4300	43.00%

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	97.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.88%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	95.16%	83.82%
CHEMBL2581	P07339	Cathepsin D	94.61%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.50%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.54%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	88.32%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.17%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.08%	85.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.06%	86.92%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.21%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	85.17%	94.73%
CHEMBL2535	P11166	Glucose transporter	84.96%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.55%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.64%	93.99%
CHEMBL255	P29275	Adenosine A2b receptor	82.95%	98.59%
CHEMBL325	Q13547	Histone deacetylase 1	80.42%	95.92%

Plants that contains it

• Melochia pyramidata

Cross-Links

• PubChem: 135053280
• LOTUS: LTS0230843
• wikiData: Q105160766