2-Methylbutanoic acid

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	b7fafccb-13b8-470f-84dc-a683fb09eb9a
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Branched fatty acids > Methyl-branched fatty acids
IUPAC Name	2-methylbutanoic acid
SMILES (Canonical)	CCC(C)C(=O)O
SMILES (Isomeric)	CCC(C)C(=O)O
InChI	InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChI Key	WLAMNBDJUVNPJU-UHFFFAOYSA-N
Popularity	942 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)	37.30 Å²
XlogP	1.20
Atomic LogP (AlogP)	1.12
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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2-METHYLBUTYRIC ACID

116-53-0

DL-2-Methylbutyric acid

Butanoic acid, 2-methyl-

Ethylmethylacetic acid

Methylethylacetic acid

600-07-7

2-Methybutyric acid

Carbomer 934

Active valeric acid

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	+	0.9943	99.43%
Caco-2	-	0.5979	59.79%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6156	61.56%
OATP2B1 inhibitior	-	0.8445	84.45%
OATP1B1 inhibitior	+	0.8990	89.90%
OATP1B3 inhibitior	+	0.9266	92.66%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9108	91.08%
P-glycoprotein inhibitior	-	0.9885	98.85%
P-glycoprotein substrate	-	0.9834	98.34%
CYP3A4 substrate	-	0.8363	83.63%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.9763	97.63%
CYP2C9 inhibition	-	0.9082	90.82%
CYP2C19 inhibition	-	0.9721	97.21%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.8933	89.33%
CYP2C8 inhibition	-	0.9963	99.63%
CYP inhibitory promiscuity	-	0.9809	98.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6158	61.58%
Carcinogenicity (trinary)	Non-required	0.6228	62.28%
Eye corrosion	+	0.9828	98.28%
Eye irritation	+	0.9653	96.53%
Skin irritation	+	0.7764	77.64%
Skin corrosion	+	0.9671	96.71%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8261	82.61%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6574	65.74%
skin sensitisation	+	0.6004	60.04%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7007	70.07%
Acute Oral Toxicity (c)	III	0.8714	87.14%
Estrogen receptor binding	-	0.9374	93.74%
Androgen receptor binding	-	0.9054	90.54%
Thyroid receptor binding	-	0.9192	91.92%
Glucocorticoid receptor binding	-	0.9397	93.97%
Aromatase binding	-	0.9073	90.73%
PPAR gamma	-	0.9064	90.64%
Honey bee toxicity	-	0.9885	98.85%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.9700	97.00%
Fish aquatic toxicity	+	0.7188	71.88%

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	94.15%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.14%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	88.69%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	87.69%	83.82%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.26%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.79%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.55%	93.56%

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.

Actinidia chinensis

Angelica acutiloba

Angelica archangelica