CID 139590558

Details

• Internal ID: 77a5308c-1e87-4057-9ca9-9f8b644575f2
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione
• SMILES (Canonical): CCC1(C(=O)C=C(OC1=O)C(C)C)O
• SMILES (Isomeric): CCC1(C(=O)C=C(OC1=O)C(C)C)O
• InChI: InChI=1S/C10H14O4/c1-4-10(13)8(11)5-7(6(2)3)14-9(10)12/h5-6,13H,4H2,1-3H3
• InChI Key: UAYUMULUPIPOQU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 0.79
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9520	95.20%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7549	75.49%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.9084	90.84%
OATP1B3 inhibitior	+	0.9636	96.36%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9243	92.43%
P-glycoprotein inhibitior	-	0.9606	96.06%
P-glycoprotein substrate	-	0.9147	91.47%
CYP3A4 substrate	-	0.6211	62.11%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.8999	89.99%
CYP3A4 inhibition	-	0.8591	85.91%
CYP2C9 inhibition	-	0.9397	93.97%
CYP2C19 inhibition	-	0.8943	89.43%
CYP2D6 inhibition	-	0.9529	95.29%
CYP1A2 inhibition	-	0.9707	97.07%
CYP2C8 inhibition	-	0.9632	96.32%
CYP inhibitory promiscuity	-	0.9701	97.01%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8815	88.15%
Carcinogenicity (trinary)	Non-required	0.5901	59.01%
Eye corrosion	-	0.9552	95.52%
Eye irritation	+	0.6608	66.08%
Skin irritation	-	0.5500	55.00%
Skin corrosion	-	0.8575	85.75%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8671	86.71%
Micronuclear	-	0.5182	51.82%
Hepatotoxicity	+	0.6834	68.34%
skin sensitisation	-	0.5589	55.89%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.6454	64.54%
Acute Oral Toxicity (c)	III	0.6377	63.77%
Estrogen receptor binding	-	0.7644	76.44%
Androgen receptor binding	-	0.5368	53.68%
Thyroid receptor binding	-	0.6705	67.05%
Glucocorticoid receptor binding	-	0.7041	70.41%
Aromatase binding	-	0.8673	86.73%
PPAR gamma	-	0.8255	82.55%
Honey bee toxicity	-	0.9459	94.59%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.6632	66.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.19%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.92%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.63%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.65%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.85%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.40%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.58%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.75%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590558
• LOTUS: LTS0214127
• wikiData: Q104198014