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(Methylthio)acetic 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 fbf064eb-b936-40e6-91e8-c5c3c4c887a1
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Straight chain fatty acids
IUPAC Name 2-methylsulfanylacetic acid
SMILES (Canonical) CSCC(=O)O
SMILES (Isomeric) CSCC(=O)O
InChI InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)
InChI Key HGTBAIVLETUVCG-UHFFFAOYSA-N
Popularity 21 references in papers

Physical and Chemical Properties

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Molecular Formula C3H6O2S
Molecular Weight 106.15 g/mol
Exact Mass 106.00885060 g/mol
Topological Polar Surface Area (TPSA) 62.60 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.43
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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2444-37-3
2-(methylthio)acetic acid
2-methylsulfanylacetic acid
Acetic acid, (methylthio)-
2-Methylthioacetic acid
2-(methylsulfanyl)acetic acid
methylsulfenylacetic acid
methylmercaptoacetic acid
UMV7E1UCUX
(Methylmercapto)acetic 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 (Methylthio)acetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9846 98.46%
Caco-2 + 0.6452 64.52%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6384 63.84%
OATP2B1 inhibitior - 0.8630 86.30%
OATP1B1 inhibitior + 0.9431 94.31%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9441 94.41%
P-glycoprotein inhibitior - 0.9838 98.38%
P-glycoprotein substrate - 0.9922 99.22%
CYP3A4 substrate - 0.7773 77.73%
CYP2C9 substrate + 0.6075 60.75%
CYP2D6 substrate - 0.8828 88.28%
CYP3A4 inhibition - 0.9917 99.17%
CYP2C9 inhibition - 0.9770 97.70%
CYP2C19 inhibition - 0.9767 97.67%
CYP2D6 inhibition - 0.9650 96.50%
CYP1A2 inhibition - 0.8943 89.43%
CYP2C8 inhibition - 0.9890 98.90%
CYP inhibitory promiscuity - 0.9949 99.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5148 51.48%
Carcinogenicity (trinary) Non-required 0.7498 74.98%
Eye corrosion + 0.9930 99.30%
Eye irritation + 0.9799 97.99%
Skin irritation + 0.8375 83.75%
Skin corrosion + 0.9698 96.98%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8016 80.16%
Micronuclear - 0.9141 91.41%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation + 0.5845 58.45%
Respiratory toxicity - 0.8556 85.56%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity - 0.9125 91.25%
Nephrotoxicity + 0.5625 56.25%
Acute Oral Toxicity (c) III 0.7830 78.30%
Estrogen receptor binding - 0.9399 93.99%
Androgen receptor binding - 0.9333 93.33%
Thyroid receptor binding - 0.9113 91.13%
Glucocorticoid receptor binding - 0.9290 92.90%
Aromatase binding - 0.9033 90.33%
PPAR gamma - 0.9063 90.63%
Honey bee toxicity - 0.9759 97.59%
Biodegradation + 0.8500 85.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity - 0.8227 82.27%

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 91.67% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 91.25% 83.82%
CHEMBL2581 P07339 Cathepsin D 86.72% 98.95%

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.
Carica papaya

Cross-Links

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PubChem 75551
LOTUS LTS0229779
wikiData Q27104596