2-hydroxy-3-methyl-6-[(2E,5E)-3-methylocta-2,5-dienyl]-5-propyl-1H-pyridin-4-one

Details

• Internal ID: d32b5f22-de2a-4f5f-b0a2-345912e3dd53
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Pyridinones
• IUPAC Name: 2-hydroxy-3-methyl-6-[(2E,5E)-3-methylocta-2,5-dienyl]-5-propyl-1H-pyridin-4-one
• InChI: InChI=1S/C18H27NO2/c1-5-7-8-10-13(3)11-12-16-15(9-6-2)17(20)14(4)18(21)19-16/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,19,20,21)/b8-7+,13-11+
• InChI Key: CYTLCZVDDYEJPL-IGOCJVNJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₇NO₂
• Molecular Weight: 289.40 g/mol
• Exact Mass: 289.204179104 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.19
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8564	85.64%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7322	73.22%
OATP2B1 inhibitior	-	0.7146	71.46%
OATP1B1 inhibitior	+	0.8012	80.12%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7072	70.72%
P-glycoprotein inhibitior	-	0.7498	74.98%
P-glycoprotein substrate	-	0.7002	70.02%
CYP3A4 substrate	+	0.5163	51.63%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8537	85.37%
CYP3A4 inhibition	+	0.5563	55.63%
CYP2C9 inhibition	-	0.5888	58.88%
CYP2C19 inhibition	+	0.5091	50.91%
CYP2D6 inhibition	-	0.8575	85.75%
CYP1A2 inhibition	+	0.7127	71.27%
CYP2C8 inhibition	-	0.7503	75.03%
CYP inhibitory promiscuity	+	0.5417	54.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6324	63.24%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.8647	86.47%
Skin irritation	-	0.7658	76.58%
Skin corrosion	-	0.9263	92.63%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7882	78.82%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7922	79.22%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5969	59.69%
Acute Oral Toxicity (c)	III	0.5724	57.24%
Estrogen receptor binding	-	0.5386	53.86%
Androgen receptor binding	-	0.5506	55.06%
Thyroid receptor binding	+	0.5742	57.42%
Glucocorticoid receptor binding	+	0.5795	57.95%
Aromatase binding	-	0.5452	54.52%
PPAR gamma	+	0.8637	86.37%
Honey bee toxicity	-	0.9389	93.89%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9176	91.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.17%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	94.22%	98.59%
CHEMBL1937	Q92769	Histone deacetylase 2	93.98%	94.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.79%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	89.23%	94.73%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	87.48%	85.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.10%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.06%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.50%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.85%	99.23%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.80%	92.68%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.48%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16742393
• LOTUS: LTS0257247
• wikiData: Q75064275