Methyl 2-ethylheptanoate

Details

• Internal ID: df3b0a68-188a-4fcf-bc9f-957c015f9fff
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl 2-ethylheptanoate
• InChI: InChI=1S/C10H20O2/c1-4-6-7-8-9(5-2)10(11)12-3/h9H,4-8H2,1-3H3
• InChI Key: OSHQMJZDFYTFRT-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₂
• Molecular Weight: 172.26 g/mol
• Exact Mass: 172.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• Heptanoic acid, 2-ethyl-, methyl ester
• Methyl 2-ethyl heptanoate
• SCHEMBL4361741
• OSHQMJZDFYTFRT-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.9227	92.27%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4592	45.92%
OATP2B1 inhibitior	-	0.8274	82.74%
OATP1B1 inhibitior	+	0.9404	94.04%
OATP1B3 inhibitior	+	0.9081	90.81%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9027	90.27%
P-glycoprotein inhibitior	-	0.9770	97.70%
P-glycoprotein substrate	-	0.8606	86.06%
CYP3A4 substrate	-	0.5719	57.19%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9849	98.49%
CYP2C9 inhibition	-	0.8903	89.03%
CYP2C19 inhibition	-	0.9352	93.52%
CYP2D6 inhibition	-	0.9486	94.86%
CYP1A2 inhibition	-	0.6793	67.93%
CYP2C8 inhibition	-	0.9559	95.59%
CYP inhibitory promiscuity	-	0.8914	89.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.6801	68.01%
Eye corrosion	+	0.9560	95.60%
Eye irritation	+	0.9376	93.76%
Skin irritation	+	0.5437	54.37%
Skin corrosion	-	0.9891	98.91%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5971	59.71%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5141	51.41%
skin sensitisation	+	0.7599	75.99%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.6252	62.52%
Acute Oral Toxicity (c)	III	0.8652	86.52%
Estrogen receptor binding	-	0.9262	92.62%
Androgen receptor binding	-	0.5845	58.45%
Thyroid receptor binding	-	0.8252	82.52%
Glucocorticoid receptor binding	-	0.8655	86.55%
Aromatase binding	-	0.8777	87.77%
PPAR gamma	-	0.8669	86.69%
Honey bee toxicity	-	0.9752	97.52%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5573	55.73%
Fish aquatic toxicity	+	0.9529	95.29%

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	96.05%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.76%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.40%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.28%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	92.74%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.67%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.54%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.53%	91.81%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.92%	92.86%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.00%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.52%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.17%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.12%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.57%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	82.50%	94.73%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.92%	96.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.12%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	80.08%	91.19%

Plants that contains it

• Incarvillea mairei

Cross-Links

• PubChem: 522757
• LOTUS: LTS0221587
• wikiData: Q104985265