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4-(Methylthio)-2-oxobutyric acid

Table of Contents

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 4ff73925-0401-4856-b917-f4df85375016
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Thia fatty acids
IUPAC Name 4-methylsulfanyl-2-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
InChI Key SXFSQZDSUWACKX-UHFFFAOYSA-N
Popularity 250 references in papers

Physical and Chemical Properties

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Molecular Formula C5H8O3S
Molecular Weight 148.18 g/mol
Exact Mass 148.01941529 g/mol
Topological Polar Surface Area (TPSA) 79.70 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.39
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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4-Methylthio-2-oxobutanoic acid
2-keto-4-methylthiobutyric acid
alpha-Oxomethionine
alpha-Ketomethionine
4-Methylthio-2-ketobutyric acid
gamma-Methiol-keto-butyric acid
2-Oxo-4-thiomethylbutyric acid
2-oxomethionine
4-(Methylthio)-2-oxobutyric acid
2-Ketothiomethylbutyric acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 4-(Methylthio)-2-oxobutyric acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9066 90.66%
Caco-2 - 0.5207 52.07%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8684 86.84%
OATP2B1 inhibitior - 0.8445 84.45%
OATP1B1 inhibitior + 0.9107 91.07%
OATP1B3 inhibitior + 0.9432 94.32%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.9613 96.13%
P-glycoprotein inhibitior - 0.9774 97.74%
P-glycoprotein substrate - 0.9727 97.27%
CYP3A4 substrate - 0.7273 72.73%
CYP2C9 substrate + 0.6054 60.54%
CYP2D6 substrate - 0.8575 85.75%
CYP3A4 inhibition - 0.9821 98.21%
CYP2C9 inhibition - 0.9043 90.43%
CYP2C19 inhibition - 0.9282 92.82%
CYP2D6 inhibition - 0.9586 95.86%
CYP1A2 inhibition - 0.8051 80.51%
CYP2C8 inhibition - 0.9725 97.25%
CYP inhibitory promiscuity - 0.9923 99.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6668 66.68%
Carcinogenicity (trinary) Non-required 0.7412 74.12%
Eye corrosion + 0.8635 86.35%
Eye irritation + 0.9102 91.02%
Skin irritation + 0.7372 73.72%
Skin corrosion + 0.6125 61.25%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7747 77.47%
Micronuclear - 0.9200 92.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.6048 60.48%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.6547 65.47%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity + 0.5535 55.35%
Acute Oral Toxicity (c) III 0.8381 83.81%
Estrogen receptor binding - 0.8930 89.30%
Androgen receptor binding - 0.9278 92.78%
Thyroid receptor binding - 0.8634 86.34%
Glucocorticoid receptor binding - 0.9485 94.85%
Aromatase binding - 0.9261 92.61%
PPAR gamma - 0.8985 89.85%
Honey bee toxicity - 0.9638 96.38%
Biodegradation + 0.9000 90.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.6154 61.54%

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 89.15% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 88.87% 83.82%
CHEMBL2581 P07339 Cathepsin D 85.85% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.47% 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.
Arabidopsis thaliana

Cross-Links

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PubChem 473
LOTUS LTS0192587
wikiData Q27093278