Methyl 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

Top

Internal ID	2e90c0c1-228c-4942-a8f9-c0d6fa077e90
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
IUPAC Name	methyl pentanoate
SMILES (Canonical)	CCCCC(=O)OC
SMILES (Isomeric)	CCCCC(=O)OC
InChI	InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3
InChI Key	HNBDRPTVWVGKBR-UHFFFAOYSA-N
Popularity	268 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₆H₁₂O₂
Molecular Weight	116.16 g/mol
Exact Mass	116.083729621 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	2.00
Atomic LogP (AlogP)	1.35
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	3

Synonyms

Top

Methyl pentanoate

624-24-8

Valeric acid, methyl ester

Pentanoic acid, methyl ester

Methyl n-valerate

Methyl valerianate

Pentanoic acid methyl ester

FEMA No. 2752

VALERIC ACID METHYL ESTER

n-Valeric acid methyl ester

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

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.9032	90.32%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5086	50.86%
OATP2B1 inhibitior	-	0.8356	83.56%
OATP1B1 inhibitior	+	0.9184	91.84%
OATP1B3 inhibitior	+	0.9138	91.38%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9295	92.95%
P-glycoprotein inhibitior	-	0.9872	98.72%
P-glycoprotein substrate	-	0.9394	93.94%
CYP3A4 substrate	-	0.6836	68.36%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9871	98.71%
CYP2C9 inhibition	-	0.9495	94.95%
CYP2C19 inhibition	-	0.9467	94.67%
CYP2D6 inhibition	-	0.9557	95.57%
CYP1A2 inhibition	-	0.6332	63.32%
CYP2C8 inhibition	-	0.9520	95.20%
CYP inhibitory promiscuity	-	0.9327	93.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.6880	68.80%
Eye corrosion	+	0.9829	98.29%
Eye irritation	+	0.9866	98.66%
Skin irritation	+	0.7678	76.78%
Skin corrosion	-	0.8730	87.30%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7413	74.13%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6240	62.40%
skin sensitisation	+	0.6781	67.81%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.6315	63.15%
Acute Oral Toxicity (c)	III	0.8509	85.09%
Estrogen receptor binding	-	0.9569	95.69%
Androgen receptor binding	-	0.9155	91.55%
Thyroid receptor binding	-	0.9024	90.24%
Glucocorticoid receptor binding	-	0.9298	92.98%
Aromatase binding	-	0.9178	91.78%
PPAR gamma	-	0.8776	87.76%
Honey bee toxicity	-	0.9888	98.88%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5668	56.68%
Fish aquatic toxicity	-	0.4199	41.99%

Targets

Top

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	95.34%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.26%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.86%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.71%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.11%	94.33%
CHEMBL256	P0DMS8	Adenosine A3 receptor	81.23%	95.93%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.49%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.09%	91.11%

Plants that contains it

Top

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.