CID 146684008

Details

• Internal ID: 118744e8-e58a-4fed-a97c-822e759ee984
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-3-methyl-6-(5-methylheptyl)pyran-2-one
• InChI: InChI=1S/C15H24O3/c1-5-11(2)8-6-7-9-13-10-14(17-4)12(3)15(16)18-13/h10-11H,5-9H2,1-4H3
• InChI Key: FTQPUDKGDOQKKL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.72
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.9459	94.59%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7189	71.89%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9045	90.45%
OATP1B3 inhibitior	+	0.9580	95.80%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5844	58.44%
P-glycoprotein inhibitior	-	0.8704	87.04%
P-glycoprotein substrate	-	0.6630	66.30%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	+	0.6117	61.17%
CYP2D6 substrate	-	0.8557	85.57%
CYP3A4 inhibition	-	0.9011	90.11%
CYP2C9 inhibition	-	0.8564	85.64%
CYP2C19 inhibition	+	0.6464	64.64%
CYP2D6 inhibition	-	0.9099	90.99%
CYP1A2 inhibition	-	0.5296	52.96%
CYP2C8 inhibition	-	0.8168	81.68%
CYP inhibitory promiscuity	-	0.7324	73.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7106	71.06%
Eye corrosion	-	0.9553	95.53%
Eye irritation	-	0.5488	54.88%
Skin irritation	-	0.8077	80.77%
Skin corrosion	-	0.9610	96.10%
Ames mutagenesis	-	0.7764	77.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7017	70.17%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	-	0.7944	79.44%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.7924	79.24%
Acute Oral Toxicity (c)	III	0.6361	63.61%
Estrogen receptor binding	+	0.6333	63.33%
Androgen receptor binding	-	0.6208	62.08%
Thyroid receptor binding	-	0.5877	58.77%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5541	55.41%
PPAR gamma	+	0.5895	58.95%
Honey bee toxicity	-	0.9189	91.89%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9728	97.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.68%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.20%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.04%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.02%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.10%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.99%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.68%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.95%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.68%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.82%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.10%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	84.51%	93.31%
CHEMBL4581	P52732	Kinesin-like protein 1	84.03%	93.18%
CHEMBL2535	P11166	Glucose transporter	81.39%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.15%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684008
• LOTUS: LTS0079244
• wikiData: Q105001214