3-Methyl-2-oxobutanoic 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	f005d25a-ae3a-4456-bb60-0a53ccb3c01a
Taxonomy	Organic acids and derivatives > Keto acids and derivatives > Short-chain keto acids and derivatives
IUPAC Name	3-methyl-2-oxobutanoic acid
SMILES (Canonical)	CC(C)C(=O)C(=O)O
SMILES (Isomeric)	CC(C)C(=O)C(=O)O
InChI	InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
InChI Key	QHKABHOOEWYVLI-UHFFFAOYSA-N
Popularity	768 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅H₈O₃
Molecular Weight	116.11 g/mol
Exact Mass	116.047344113 g/mol
Topological Polar Surface Area (TPSA)	54.40 Å²
XlogP	0.70
Atomic LogP (AlogP)	0.30
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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759-05-7

3-methyl-2-oxo-butanoic acid

3-Methyl-2-oxobutyric acid

2-Ketoisovaleric acid

alpha-Ketoisovalerate

alpha-Ketoisovaleric acid

alpha-ketovaline

2-oxoisovalerate

2-Oxoisovaleric acid

Butanoic acid, 3-methyl-2-oxo-

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	+	0.9651	96.51%
Caco-2	-	0.6646	66.46%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8824	88.24%
OATP2B1 inhibitior	-	0.8671	86.71%
OATP1B1 inhibitior	+	0.9579	95.79%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9570	95.70%
P-glycoprotein inhibitior	-	0.9835	98.35%
P-glycoprotein substrate	-	0.9901	99.01%
CYP3A4 substrate	-	0.8109	81.09%
CYP2C9 substrate	+	0.5764	57.64%
CYP2D6 substrate	-	0.8991	89.91%
CYP3A4 inhibition	-	0.9813	98.13%
CYP2C9 inhibition	-	0.9109	91.09%
CYP2C19 inhibition	-	0.9804	98.04%
CYP2D6 inhibition	-	0.9584	95.84%
CYP1A2 inhibition	-	0.9811	98.11%
CYP2C8 inhibition	-	0.9975	99.75%
CYP inhibitory promiscuity	-	0.9905	99.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5691	56.91%
Carcinogenicity (trinary)	Non-required	0.8040	80.40%
Eye corrosion	+	0.9931	99.31%
Eye irritation	+	0.9864	98.64%
Skin irritation	+	0.6710	67.10%
Skin corrosion	+	0.6725	67.25%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7980	79.80%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	+	0.6227	62.27%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.8692	86.92%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.6114	61.14%
Acute Oral Toxicity (c)	III	0.6948	69.48%
Estrogen receptor binding	-	0.9294	92.94%
Androgen receptor binding	-	0.9303	93.03%
Thyroid receptor binding	-	0.8512	85.12%
Glucocorticoid receptor binding	-	0.9156	91.56%
Aromatase binding	-	0.9087	90.87%
PPAR gamma	-	0.9559	95.59%
Honey bee toxicity	-	0.9690	96.90%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.5196	51.96%

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	86.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.39%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.74%	100.00%

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.

Pseudostellaria heterophylla