2-Methylbutyl isovalerate

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	28c050f4-c7d8-4079-8bc9-bb854c6ea2a7
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name	2-methylbutyl 3-methylbutanoate
SMILES (Canonical)	CCC(C)COC(=O)CC(C)C
SMILES (Isomeric)	CCC(C)COC(=O)CC(C)C
InChI	InChI=1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3
InChI Key	CYGPPWVXOWCHJB-UHFFFAOYSA-N
Popularity	19 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₂₀O₂
Molecular Weight	172.26 g/mol
Exact Mass	172.146329876 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	3.10
Atomic LogP (AlogP)	2.62
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	5

Synonyms

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2445-77-4

2-Methylbutyl 3-methylbutanoate

2-Methylbutyl isopentanoate

Butanoic acid, 3-methyl-, 2-methylbutyl ester

Isovaleric acid, 2-methylbutyl ester

2-Methylbutyl isovalerianate

2-methylbutylisovalerate

FEMA No. 3506

FEMA 3506

Fema3506

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	+	0.9051	90.51%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7252	72.52%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.9184	91.84%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8769	87.69%
P-glycoprotein inhibitior	-	0.9568	95.68%
P-glycoprotein substrate	-	0.9377	93.77%
CYP3A4 substrate	-	0.6544	65.44%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9686	96.86%
CYP2C9 inhibition	-	0.9121	91.21%
CYP2C19 inhibition	-	0.9186	91.86%
CYP2D6 inhibition	-	0.9394	93.94%
CYP1A2 inhibition	-	0.6822	68.22%
CYP2C8 inhibition	-	0.9837	98.37%
CYP inhibitory promiscuity	-	0.8927	89.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.5127	51.27%
Eye corrosion	+	0.9770	97.70%
Eye irritation	+	0.8945	89.45%
Skin irritation	+	0.5083	50.83%
Skin corrosion	-	0.9657	96.57%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5987	59.87%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.6577	65.77%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.4604	46.04%
Acute Oral Toxicity (c)	III	0.8779	87.79%
Estrogen receptor binding	-	0.8780	87.80%
Androgen receptor binding	-	0.8512	85.12%
Thyroid receptor binding	-	0.8230	82.30%
Glucocorticoid receptor binding	-	0.8988	89.88%
Aromatase binding	-	0.8973	89.73%
PPAR gamma	-	0.9314	93.14%
Honey bee toxicity	-	0.9044	90.44%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7655	76.55%
Fish aquatic toxicity	+	0.9282	92.82%

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	95.83%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.79%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.17%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.47%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.82%	97.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.56%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.43%	99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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