(2R)-2-(4-oxopentyl)-2,3-dihydropyran-6-one

Details

• Internal ID: fcfaaaba-fd23-437a-a798-ec248a5b0ce9
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (2R)-2-(4-oxopentyl)-2,3-dihydropyran-6-one
• SMILES (Canonical): CC(=O)CCCC1CC=CC(=O)O1
• SMILES (Isomeric): CC(=O)CCC[C@@H]1CC=CC(=O)O1
• InChI: InChI=1S/C10H14O3/c1-8(11)4-2-5-9-6-3-7-10(12)13-9/h3,7,9H,2,4-6H2,1H3/t9-/m1/s1
• InChI Key: RDIMUEDTLDIZEW-SECBINFHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.62
• 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	+	0.9873	98.73%
Caco-2	+	0.6694	66.94%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6310	63.10%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9318	93.18%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9569	95.69%
P-glycoprotein inhibitior	-	0.9848	98.48%
P-glycoprotein substrate	-	0.8333	83.33%
CYP3A4 substrate	-	0.5678	56.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8981	89.81%
CYP3A4 inhibition	-	0.9234	92.34%
CYP2C9 inhibition	-	0.9338	93.38%
CYP2C19 inhibition	-	0.8232	82.32%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.7821	78.21%
CYP2C8 inhibition	-	0.9691	96.91%
CYP inhibitory promiscuity	-	0.9524	95.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8828	88.28%
Carcinogenicity (trinary)	Non-required	0.6956	69.56%
Eye corrosion	-	0.7068	70.68%
Eye irritation	+	0.9235	92.35%
Skin irritation	+	0.6442	64.42%
Skin corrosion	-	0.8960	89.60%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6659	66.59%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.7177	71.77%
skin sensitisation	-	0.7748	77.48%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.6118	61.18%
Acute Oral Toxicity (c)	III	0.7695	76.95%
Estrogen receptor binding	-	0.8527	85.27%
Androgen receptor binding	-	0.9206	92.06%
Thyroid receptor binding	-	0.8119	81.19%
Glucocorticoid receptor binding	-	0.6879	68.79%
Aromatase binding	-	0.8868	88.68%
PPAR gamma	-	0.7512	75.12%
Honey bee toxicity	-	0.9737	97.37%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9349	93.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.16%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.25%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.22%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.04%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.87%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.19%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.45%	99.23%

Plants that contains it

• Piper reticulatum

Cross-Links

• PubChem: 10559339
• LOTUS: LTS0148203
• wikiData: Q105234237