Methyl 2-methylbutyrate

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	11ba9142-1a10-44d1-977a-a93a42ccfea9
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name	methyl 2-methylbutanoate
SMILES (Canonical)	CCC(C)C(=O)OC
SMILES (Isomeric)	CCC(C)C(=O)OC
InChI	InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3
InChI Key	OCWLYWIFNDCWRZ-UHFFFAOYSA-N
Popularity	203 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆H₁₂O₂
Molecular Weight	116.16 g/mol
Exact Mass	116.083729621 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	1.50
Atomic LogP (AlogP)	1.21
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	2

Synonyms

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868-57-5

METHYL 2-METHYLBUTANOATE

Butanoic acid, 2-methyl-, methyl ester

Butyric acid, 2-methyl-, methyl ester

Methyl anteisovalerate

FEMA No. 2719

Methyl alpha-methylbutyrate

Methyl alpha-methylbutanoate

Methyl .alpha.-methylbutyrate

Methyl .alpha.-methylbutanoate

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	+	0.9941	99.41%
Caco-2	+	0.5183	51.83%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5842	58.42%
OATP2B1 inhibitior	-	0.8497	84.97%
OATP1B1 inhibitior	+	0.9298	92.98%
OATP1B3 inhibitior	+	0.9349	93.49%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9228	92.28%
P-glycoprotein inhibitior	-	0.9865	98.65%
P-glycoprotein substrate	-	0.9644	96.44%
CYP3A4 substrate	-	0.7045	70.45%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9906	99.06%
CYP2C9 inhibition	-	0.9329	93.29%
CYP2C19 inhibition	-	0.9650	96.50%
CYP2D6 inhibition	-	0.9551	95.51%
CYP1A2 inhibition	-	0.8637	86.37%
CYP2C8 inhibition	-	0.9873	98.73%
CYP inhibitory promiscuity	-	0.9024	90.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6364	63.64%
Carcinogenicity (trinary)	Non-required	0.5333	53.33%
Eye corrosion	+	0.9672	96.72%
Eye irritation	+	0.9902	99.02%
Skin irritation	+	0.6903	69.03%
Skin corrosion	-	0.9200	92.00%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7539	75.39%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5226	52.26%
skin sensitisation	+	0.8075	80.75%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.8111	81.11%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.4640	46.40%
Acute Oral Toxicity (c)	III	0.7188	71.88%
Estrogen receptor binding	-	0.9195	91.95%
Androgen receptor binding	-	0.8133	81.33%
Thyroid receptor binding	-	0.9214	92.14%
Glucocorticoid receptor binding	-	0.9157	91.57%
Aromatase binding	-	0.8163	81.63%
PPAR gamma	-	0.9371	93.71%
Honey bee toxicity	-	0.9443	94.43%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.6677	66.77%

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	96.48%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.86%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.80%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.10%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.29%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.86%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.57%	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.

Ananas comosus

Clinopodium nepeta subsp. spruneri

Nepeta nepetella

Origanum syriacum