2-Azaniumyl-4-methylsulfanylbutanoate

Details

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Internal ID 12db4c52-b5ca-4c21-816f-73f30e801651
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Methionine and derivatives
IUPAC Name 2-azaniumyl-4-methylsulfanylbutanoate
SMILES (Canonical) CSCCC(C(=O)[O-])[NH3+]
SMILES (Isomeric) CSCCC(C(=O)[O-])[NH3+]
InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChI Key FFEARJCKVFRZRR-UHFFFAOYSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C5H11NO2S
Molecular Weight 149.21 g/mol
Exact Mass 149.05104977 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP -1.20
Atomic LogP (AlogP) -1.90
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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methionine zwitterion
CHEBI:64558
2-azaniumyl-4-(methylsulfanyl)butanoate

2D Structure

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2D Structure of 2-Azaniumyl-4-methylsulfanylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9787 97.87%
Caco-2 - 0.8850 88.50%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.6479 64.79%
OATP2B1 inhibitior - 0.8438 84.38%
OATP1B1 inhibitior + 0.9395 93.95%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.9485 94.85%
P-glycoprotein inhibitior - 0.9890 98.90%
P-glycoprotein substrate - 0.8848 88.48%
CYP3A4 substrate - 0.6381 63.81%
CYP2C9 substrate - 0.6039 60.39%
CYP2D6 substrate - 0.8327 83.27%
CYP3A4 inhibition - 0.9875 98.75%
CYP2C9 inhibition - 0.9473 94.73%
CYP2C19 inhibition - 0.9356 93.56%
CYP2D6 inhibition - 0.9321 93.21%
CYP1A2 inhibition - 0.7656 76.56%
CYP2C8 inhibition - 0.9862 98.62%
CYP inhibitory promiscuity - 0.9869 98.69%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.7336 73.36%
Eye corrosion - 0.7437 74.37%
Eye irritation - 0.9541 95.41%
Skin irritation + 0.5394 53.94%
Skin corrosion + 0.6309 63.09%
Ames mutagenesis - 0.7578 75.78%
Human Ether-a-go-go-Related Gene inhibition - 0.7596 75.96%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8721 87.21%
Respiratory toxicity - 0.7667 76.67%
Reproductive toxicity - 0.6455 64.55%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.6088 60.88%
Acute Oral Toxicity (c) III 0.5523 55.23%
Estrogen receptor binding - 0.8987 89.87%
Androgen receptor binding - 0.8838 88.38%
Thyroid receptor binding - 0.8213 82.13%
Glucocorticoid receptor binding - 0.8962 89.62%
Aromatase binding - 0.9395 93.95%
PPAR gamma - 0.8735 87.35%
Honey bee toxicity - 0.8669 86.69%
Biodegradation + 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.7748 77.48%

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
CHEMBL4040 P28482 MAP kinase ERK2 95.56% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.08% 96.09%
CHEMBL2581 P07339 Cathepsin D 87.59% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.75% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.93% 90.71%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.73% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.11% 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.
Allium sativum
Arabidopsis thaliana
Brassica juncea
Ginkgo biloba
Lycium barbarum
Pinellia ternata
Sinapis alba

Cross-Links

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PubChem 5255805
NPASS NPC193989