Ethyl propionate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	ab54e85f-e859-4d43-beb3-54386523ac63
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name	ethyl propanoate
SMILES (Canonical)	CCC(=O)OCC
SMILES (Isomeric)	CCC(=O)OCC
InChI	InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
InChI Key	FKRCODPIKNYEAC-UHFFFAOYSA-N
Popularity	929 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅H₁₀O₂
Molecular Weight	102.13 g/mol
Exact Mass	102.068079557 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	1.20
Atomic LogP (AlogP)	0.96
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	2

Synonyms

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Ethyl propanoate

105-37-3

Propanoic acid, ethyl ester

Propionic ester

Propionic ether

Propionic acid, ethyl ester

Propionate d'ethyle

Propanoic acid ethyl ester

Propionic acid ethyl ester

Ethyl n-propionate

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8270	82.70%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7541	75.41%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9650	96.50%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8629	86.29%
P-glycoprotein inhibitior	-	0.9892	98.92%
P-glycoprotein substrate	-	0.9950	99.50%
CYP3A4 substrate	-	0.6636	66.36%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9541	95.41%
CYP2C9 inhibition	-	0.9403	94.03%
CYP2C19 inhibition	-	0.9549	95.49%
CYP2D6 inhibition	-	0.9444	94.44%
CYP1A2 inhibition	-	0.6447	64.47%
CYP2C8 inhibition	-	0.9674	96.74%
CYP inhibitory promiscuity	-	0.8072	80.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5300	53.00%
Carcinogenicity (trinary)	Non-required	0.5663	56.63%
Eye corrosion	+	0.9915	99.15%
Eye irritation	+	0.9929	99.29%
Skin irritation	+	0.6654	66.54%
Skin corrosion	-	0.9702	97.02%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7514	75.14%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6142	61.42%
skin sensitisation	+	0.5583	55.83%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.5113	51.13%
Acute Oral Toxicity (c)	IV	0.6385	63.85%
Estrogen receptor binding	-	0.9514	95.14%
Androgen receptor binding	-	0.9655	96.55%
Thyroid receptor binding	-	0.9498	94.98%
Glucocorticoid receptor binding	-	0.9394	93.94%
Aromatase binding	-	0.8746	87.46%
PPAR gamma	-	0.9136	91.36%
Honey bee toxicity	-	0.9540	95.40%
Biodegradation	+	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6055	60.55%
Fish aquatic toxicity	+	0.6822	68.22%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	92.86%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.26%	96.95%
CHEMBL4040	P28482	MAP kinase ERK2	89.40%	83.82%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.35%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.99%	99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Vaccinium angustifolium

Vitis vinifera

Zingiber officinale