Methyl 4-oxononanoate

Details

• Internal ID: bc53df52-9485-459b-a304-2b8114738860
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Gamma-keto acids and derivatives
• IUPAC Name: methyl 4-oxononanoate
• SMILES (Canonical): CCCCCC(=O)CCC(=O)OC
• SMILES (Isomeric): CCCCCC(=O)CCC(=O)OC
• InChI: InChI=1S/C10H18O3/c1-3-4-5-6-9(11)7-8-10(12)13-2/h3-8H2,1-2H3
• InChI Key: IOSJUDSPZQHSKG-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₃
• Molecular Weight: 186.25 g/mol
• Exact Mass: 186.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• SCHEMBL8660355
• 4-Oxononanoic acid methyl ester
• Nonanoic acid, 4-oxo-, methyl ester
• AKOS010909244
• 33566-57-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.9231	92.31%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7831	78.31%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.9066	90.66%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7961	79.61%
P-glycoprotein inhibitior	-	0.9577	95.77%
P-glycoprotein substrate	-	0.8558	85.58%
CYP3A4 substrate	-	0.6331	63.31%
CYP2C9 substrate	-	0.6285	62.85%
CYP2D6 substrate	-	0.8613	86.13%
CYP3A4 inhibition	-	0.9663	96.63%
CYP2C9 inhibition	-	0.9238	92.38%
CYP2C19 inhibition	-	0.9428	94.28%
CYP2D6 inhibition	-	0.9477	94.77%
CYP1A2 inhibition	-	0.7209	72.09%
CYP2C8 inhibition	-	0.9102	91.02%
CYP inhibitory promiscuity	-	0.9130	91.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6623	66.23%
Carcinogenicity (trinary)	Non-required	0.7254	72.54%
Eye corrosion	+	0.8578	85.78%
Eye irritation	+	0.9581	95.81%
Skin irritation	-	0.8529	85.29%
Skin corrosion	-	0.9834	98.34%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6046	60.46%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5901	59.01%
skin sensitisation	-	0.6944	69.44%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6005	60.05%
Acute Oral Toxicity (c)	III	0.9210	92.10%
Estrogen receptor binding	-	0.8971	89.71%
Androgen receptor binding	-	0.8710	87.10%
Thyroid receptor binding	-	0.8193	81.93%
Glucocorticoid receptor binding	-	0.8468	84.68%
Aromatase binding	-	0.8613	86.13%
PPAR gamma	-	0.8598	85.98%
Honey bee toxicity	-	0.9763	97.63%
Biodegradation	+	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7068	70.68%
Fish aquatic toxicity	+	0.9268	92.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.13%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.45%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.40%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.38%	97.29%
CHEMBL299	P17252	Protein kinase C alpha	86.07%	98.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.02%	94.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.89%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.81%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.48%	96.95%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 5319748
• NPASS: NPC89748