Ethyl valerate

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	a10419c7-5cbd-4ddd-9936-e0d367ab4f65
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name	ethyl pentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
InChI Key	ICMAFTSLXCXHRK-UHFFFAOYSA-N
Popularity	332 references in papers

Physical and Chemical Properties

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Molecular Formula	C₇H₁₄O₂
Molecular Weight	130.18 g/mol
Exact Mass	130.099379685 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	1.90
Atomic LogP (AlogP)	1.74
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	4

Synonyms

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ETHYL VALERATE

539-82-2

Pentanoic acid, ethyl ester

Ethyl n-valerate

Valeric acid, ethyl ester

Ethylvalerate

Ethyl valerianate

Pentanoic acid ethyl ester

n-Valeric acid ethyl ester

FEMA No. 2462

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	+	0.9970	99.70%
Caco-2	+	0.9558	95.58%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6090	60.90%
OATP2B1 inhibitior	-	0.8262	82.62%
OATP1B1 inhibitior	+	0.9231	92.31%
OATP1B3 inhibitior	+	0.9171	91.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8891	88.91%
P-glycoprotein inhibitior	-	0.9869	98.69%
P-glycoprotein substrate	-	0.9870	98.70%
CYP3A4 substrate	-	0.6234	62.34%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9513	95.13%
CYP2C9 inhibition	-	0.9277	92.77%
CYP2C19 inhibition	-	0.9391	93.91%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9465	94.65%
CYP inhibitory promiscuity	-	0.8517	85.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6625	66.25%
Eye corrosion	+	0.9870	98.70%
Eye irritation	+	0.9748	97.48%
Skin irritation	-	0.6447	64.47%
Skin corrosion	-	0.9941	99.41%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7022	70.22%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5899	58.99%
skin sensitisation	+	0.7184	71.84%
Respiratory toxicity	-	0.9778	97.78%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.6033	60.33%
Acute Oral Toxicity (c)	III	0.8356	83.56%
Estrogen receptor binding	-	0.9487	94.87%
Androgen receptor binding	-	0.9600	96.00%
Thyroid receptor binding	-	0.9161	91.61%
Glucocorticoid receptor binding	-	0.9494	94.94%
Aromatase binding	-	0.9248	92.48%
PPAR gamma	-	0.8793	87.93%
Honey bee toxicity	-	0.9848	98.48%
Biodegradation	+	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9484	94.84%

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	93.24%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.76%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.88%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.45%	97.21%
CHEMBL230	P35354	Cyclooxygenase-2	87.14%	89.63%
CHEMBL2581	P07339	Cathepsin D	86.29%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	80.20%	92.50%

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.