3-Oxo-nonadecanoic acid ethyl ester

Details

• Internal ID: 5a75769f-7fa7-4016-be06-26014263e652
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Beta-keto acids and derivatives
• IUPAC Name: ethyl 3-oxononadecanoate
• InChI: InChI=1S/C21H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24-4-2/h3-19H2,1-2H3
• InChI Key: ORBQEFJMHGVQEP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₄₀O₃
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.29774513 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 8.20
• Atomic LogP (AlogP): 6.38
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 18

Synonyms

• ORBQEFJMHGVQEP-UHFFFAOYSA-N
• 3-oxo-nonadecanoic acid ethyl ester
• 3-Oxo- nonadecanoic acid ethyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.7303	73.03%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8412	84.12%
OATP2B1 inhibitior	-	0.8500	85.00%
OATP1B1 inhibitior	+	0.9367	93.67%
OATP1B3 inhibitior	+	0.9581	95.81%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6925	69.25%
P-glycoprotein inhibitior	-	0.7392	73.92%
P-glycoprotein substrate	-	0.9382	93.82%
CYP3A4 substrate	-	0.5643	56.43%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.8628	86.28%
CYP3A4 inhibition	-	0.9213	92.13%
CYP2C9 inhibition	-	0.8665	86.65%
CYP2C19 inhibition	-	0.8692	86.92%
CYP2D6 inhibition	-	0.9146	91.46%
CYP1A2 inhibition	-	0.6631	66.31%
CYP2C8 inhibition	-	0.9141	91.41%
CYP inhibitory promiscuity	-	0.8209	82.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6323	63.23%
Carcinogenicity (trinary)	Non-required	0.6064	60.64%
Eye corrosion	+	0.8621	86.21%
Eye irritation	+	0.9578	95.78%
Skin irritation	-	0.8112	81.12%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5156	51.56%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5340	53.40%
skin sensitisation	-	0.8663	86.63%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6368	63.68%
Acute Oral Toxicity (c)	II	0.5356	53.56%
Estrogen receptor binding	-	0.7506	75.06%
Androgen receptor binding	-	0.9255	92.55%
Thyroid receptor binding	-	0.5956	59.56%
Glucocorticoid receptor binding	-	0.6954	69.54%
Aromatase binding	-	0.8090	80.90%
PPAR gamma	-	0.5077	50.77%
Honey bee toxicity	-	0.9773	97.73%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.8638	86.38%
Fish aquatic toxicity	+	0.9560	95.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	98.23%	89.63%
CHEMBL4040	P28482	MAP kinase ERK2	96.94%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.08%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.58%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.71%	97.29%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.35%	95.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.45%	92.08%
CHEMBL299	P17252	Protein kinase C alpha	87.45%	98.03%
CHEMBL240	Q12809	HERG	86.86%	89.76%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.86%	94.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.44%	97.21%
CHEMBL5255	O00206	Toll-like receptor 4	83.56%	92.50%
CHEMBL2581	P07339	Cathepsin D	83.11%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.06%	94.73%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.79%	82.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.50%	96.95%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	81.45%	85.40%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.80%	85.94%

Plants that contains it

• Crinum asiaticum

Cross-Links

• PubChem: 86044196
• NPASS: NPC309728