6-[(1R)-1-Hydroxypentyl]-4-methoxy-2H-pyran-2-one

Details

• Internal ID: 7d57724c-d046-417f-916b-ebad2a9af998
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(1R)-1-hydroxypentyl]-4-methoxypyran-2-one
• InChI: InChI=1S/C11H16O4/c1-3-4-5-9(12)10-6-8(14-2)7-11(13)15-10/h6-7,9,12H,3-5H2,1-2H3/t9-/m1/s1
• InChI Key: FWFKXWDSIIPMJT-SECBINFHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₄
• Molecular Weight: 212.24 g/mol
• Exact Mass: 212.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• 6-[(1R)-1-Hydroxypentyl]-4-methoxy-2H-pyran-2-one
• MEGxm0_000302
• ACon1_001073
• DTXSID60635918
• AKOS030537186
• NCGC00169703-01
• 6-(1-Hydroxypentyl)-4-methoxy-2H-pyran-2-one. PC
• BRD-K24991535-001-01-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9501	95.01%
Caco-2	+	0.7817	78.17%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7505	75.05%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.9124	91.24%
OATP1B3 inhibitior	+	0.8948	89.48%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8384	83.84%
P-glycoprotein inhibitior	-	0.9163	91.63%
P-glycoprotein substrate	-	0.8725	87.25%
CYP3A4 substrate	-	0.5973	59.73%
CYP2C9 substrate	-	0.5903	59.03%
CYP2D6 substrate	-	0.8349	83.49%
CYP3A4 inhibition	-	0.8594	85.94%
CYP2C9 inhibition	-	0.9134	91.34%
CYP2C19 inhibition	-	0.7309	73.09%
CYP2D6 inhibition	-	0.9034	90.34%
CYP1A2 inhibition	-	0.8084	80.84%
CYP2C8 inhibition	-	0.9037	90.37%
CYP inhibitory promiscuity	-	0.8926	89.26%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8615	86.15%
Carcinogenicity (trinary)	Non-required	0.6837	68.37%
Eye corrosion	-	0.9615	96.15%
Eye irritation	-	0.6822	68.22%
Skin irritation	-	0.6142	61.42%
Skin corrosion	-	0.8652	86.52%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5709	57.09%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6224	62.24%
skin sensitisation	-	0.8498	84.98%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6830	68.30%
Acute Oral Toxicity (c)	III	0.7054	70.54%
Estrogen receptor binding	+	0.5695	56.95%
Androgen receptor binding	+	0.5618	56.18%
Thyroid receptor binding	-	0.6601	66.01%
Glucocorticoid receptor binding	+	0.7620	76.20%
Aromatase binding	-	0.8352	83.52%
PPAR gamma	+	0.7255	72.55%
Honey bee toxicity	-	0.9804	98.04%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.4191	41.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.47%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.75%	91.11%
CHEMBL1907	P15144	Aminopeptidase N	95.19%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.25%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.45%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.90%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.47%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.88%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.57%	92.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.33%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.23%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.22%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23872095
• LOTUS: LTS0215271
• wikiData: Q82544390