2,3-Dioxooctyl acetate

Details

• Internal ID: 849cef93-f04c-4ecf-b1fe-239238e76b61
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 2,3-dioxooctyl acetate
• InChI: InChI=1S/C10H16O4/c1-3-4-5-6-9(12)10(13)7-14-8(2)11/h3-7H2,1-2H3
• InChI Key: SWCKZSDEJDLJMX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₄
• Molecular Weight: 200.23 g/mol
• Exact Mass: 200.10485899 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.27
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• acetic acid 2,3-dioxo-octyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9744	97.44%
Caco-2	+	0.8418	84.18%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8556	85.56%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.9249	92.49%
OATP1B3 inhibitior	+	0.9566	95.66%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8163	81.63%
P-glycoprotein inhibitior	-	0.9425	94.25%
P-glycoprotein substrate	-	0.9007	90.07%
CYP3A4 substrate	-	0.6143	61.43%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.8687	86.87%
CYP3A4 inhibition	-	0.8770	87.70%
CYP2C9 inhibition	-	0.8647	86.47%
CYP2C19 inhibition	-	0.8523	85.23%
CYP2D6 inhibition	-	0.9233	92.33%
CYP1A2 inhibition	-	0.7736	77.36%
CYP2C8 inhibition	-	0.9039	90.39%
CYP inhibitory promiscuity	-	0.8392	83.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6623	66.23%
Carcinogenicity (trinary)	Non-required	0.6077	60.77%
Eye corrosion	+	0.5197	51.97%
Eye irritation	+	0.8937	89.37%
Skin irritation	-	0.8057	80.57%
Skin corrosion	-	0.9789	97.89%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6506	65.06%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5541	55.41%
skin sensitisation	-	0.9200	92.00%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.7051	70.51%
Acute Oral Toxicity (c)	IV	0.4488	44.88%
Estrogen receptor binding	-	0.8548	85.48%
Androgen receptor binding	-	0.7979	79.79%
Thyroid receptor binding	-	0.8926	89.26%
Glucocorticoid receptor binding	-	0.8703	87.03%
Aromatase binding	-	0.7539	75.39%
PPAR gamma	-	0.8280	82.80%
Honey bee toxicity	-	0.9820	98.20%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5794	57.94%
Fish aquatic toxicity	+	0.9541	95.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.31%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.12%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.85%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.86%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.49%	85.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.79%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.94%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.85%	92.08%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.98%	91.24%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.89%	91.81%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.78%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.73%	92.86%
CHEMBL230	P35354	Cyclooxygenase-2	80.92%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.57%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.35%	94.33%

Plants that contains it

• Seriphidium aucheri

Cross-Links

• PubChem: 13780063
• LOTUS: LTS0239516
• wikiData: Q105262582