4-methoxy-5-methyl-6-[(2R)-pentan-2-yl]pyran-2-one

Details

• Internal ID: 2f5f752e-c205-4dc4-a88a-a495dc7e899b
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-5-methyl-6-[(2R)-pentan-2-yl]pyran-2-one
• InChI: InChI=1S/C12H18O3/c1-5-6-8(2)12-9(3)10(14-4)7-11(13)15-12/h7-8H,5-6H2,1-4H3/t8-/m1/s1
• InChI Key: DCIVCXJJSXPMID-MRVPVSSYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.86
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.9121	91.21%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7683	76.83%
OATP2B1 inhibitior	-	0.8490	84.90%
OATP1B1 inhibitior	+	0.9234	92.34%
OATP1B3 inhibitior	+	0.9657	96.57%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8011	80.11%
P-glycoprotein inhibitior	-	0.8801	88.01%
P-glycoprotein substrate	-	0.8217	82.17%
CYP3A4 substrate	-	0.6069	60.69%
CYP2C9 substrate	+	0.6117	61.17%
CYP2D6 substrate	-	0.8557	85.57%
CYP3A4 inhibition	-	0.9643	96.43%
CYP2C9 inhibition	-	0.7436	74.36%
CYP2C19 inhibition	-	0.5777	57.77%
CYP2D6 inhibition	-	0.9209	92.09%
CYP1A2 inhibition	+	0.6364	63.64%
CYP2C8 inhibition	-	0.9361	93.61%
CYP inhibitory promiscuity	-	0.6476	64.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6453	64.53%
Eye corrosion	-	0.9122	91.22%
Eye irritation	-	0.8150	81.50%
Skin irritation	-	0.6767	67.67%
Skin corrosion	-	0.9347	93.47%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5329	53.29%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.7693	76.93%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.7697	76.97%
Acute Oral Toxicity (c)	III	0.6652	66.52%
Estrogen receptor binding	-	0.8049	80.49%
Androgen receptor binding	-	0.6603	66.03%
Thyroid receptor binding	-	0.5789	57.89%
Glucocorticoid receptor binding	-	0.6400	64.00%
Aromatase binding	-	0.8246	82.46%
PPAR gamma	-	0.5610	56.10%
Honey bee toxicity	-	0.9059	90.59%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9317	93.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.08%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.64%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.98%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.72%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.99%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.38%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.90%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.22%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.81%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	84.44%	93.31%
CHEMBL2535	P11166	Glucose transporter	84.32%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	84.02%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.85%	96.00%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.46%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163006550
• LOTUS: LTS0131482
• wikiData: Q104975424