L-methioninate

Details

• Internal ID: 8e78907d-0658-42f5-ba79-8df5abcd6023
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Methionine and derivatives
• IUPAC Name: (2S)-2-amino-4-methylsulfanylbutanoate
• SMILES (Canonical): CSCCC(C(=O)[O-])N
• SMILES (Isomeric): CSCC[C@@H](C(=O)[O-])N
• InChI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m0/s1
• InChI Key: FFEARJCKVFRZRR-BYPYZUCNSA-M
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₀NO₂S-
• Molecular Weight: 148.21 g/mol
• Exact Mass: 148.04322474 g/mol
• Topological Polar Surface Area (TPSA): 91.40 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -1.18
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• meritonin
• Methilanin
• methionine anion
• 2-amino-4-(methylthio)-butyric acid
• l-2-Amino-4-(methylthio)butyric acid
• (2S)-2-amino-4-(methylsulfanyl)butanoate
• L-methionine anion
• (S)-(-)-Methionine
• CHEBI:32631
• L-(-)-amino-gamma-methylthiobutyric acid
• Q27115025

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9839	98.39%
Caco-2	-	0.8850	88.50%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.7897	78.97%
OATP2B1 inhibitior	-	0.8438	84.38%
OATP1B1 inhibitior	+	0.9442	94.42%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9485	94.85%
P-glycoprotein inhibitior	-	0.9890	98.90%
P-glycoprotein substrate	-	0.9288	92.88%
CYP3A4 substrate	-	0.6700	67.00%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.8220	82.20%
CYP3A4 inhibition	-	0.9817	98.17%
CYP2C9 inhibition	-	0.9491	94.91%
CYP2C19 inhibition	-	0.9337	93.37%
CYP2D6 inhibition	-	0.9326	93.26%
CYP1A2 inhibition	-	0.7697	76.97%
CYP2C8 inhibition	-	0.9843	98.43%
CYP inhibitory promiscuity	-	0.9908	99.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.7014	70.14%
Eye corrosion	-	0.8086	80.86%
Eye irritation	-	0.9541	95.41%
Skin irritation	+	0.5160	51.60%
Skin corrosion	+	0.6426	64.26%
Ames mutagenesis	-	0.7315	73.15%
Human Ether-a-go-go-Related Gene inhibition	-	0.7596	75.96%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8793	87.93%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.6010	60.10%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5660	56.60%
Acute Oral Toxicity (c)	III	0.5192	51.92%
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	-	0.9249	92.49%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.8390	83.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.07%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.14%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	91.93%	92.29%
CHEMBL2581	P07339	Cathepsin D	87.36%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.01%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.72%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.35%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.02%	94.45%

Plants that contains it

• Allium sativum
• Brassica juncea
• Ginkgo biloba
• Sinapis alba

Cross-Links

• PubChem: 5460892
• NPASS: NPC152452