Npc302632

Details

• Internal ID: 07fca3ee-d51a-4868-b1f2-5b201a4bd0a1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Cysteine and derivatives
• IUPAC Name: 2-amino-3-methylsulfanylpropanoic acid
• InChI: InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
• InChI Key: IDIDJDIHTAOVLG-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₉NO₂S
• Molecular Weight: 135.19 g/mol
• Exact Mass: 135.03539970 g/mol
• Topological Polar Surface Area (TPSA): 88.60 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -0.24
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• Methylcysteine
• Cysteine, S-methyl-
• H-DL-Cys(Me)-OH
• 19651-44-6
• 2-amino-3-methylsulfanylpropanoic acid
• 2-amino-3-(methylsulfanyl)propanoic acid
• S-Methyl-DL-cysteine
• H-D-HoCys-OH
• S-Methyl-D-Cys-OH
• 2-amino-3-(methylthio)propanoic acid
• USAF CB-24
• (R)-2-Amino-3-methylmercaptopropionic acid
• NSC-15387
• Methylcysteine #
• S-Methyl cysteine
• Methylcysteine, L-
• DL-S-Methylcysteine
• SCHEMBL110459
• IDIDJDIHTAOVLG-UHFFFAOYSA-
• IDIDJDIHTAOVLG-UHFFFAOYSA-N
• NSC15387
• 2-amino-3-(methylthio)propanoicacid
• EINECS 231-787-0
• AKOS000197034
• AKOS022154885
• SB75603
• 2-amino-3-methylsulfanyl-propanoic acid
• LS-13007
• FT-0633434
• FT-0693934
• EN300-49161
• AO-800/41069568
• F8882-4377
• Z317025996
• 4346186C-81BE-40FB-9500-D3D9BF817752
• InChI=1/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	-	0.8919	89.19%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.7446	74.46%
OATP2B1 inhibitior	-	0.8407	84.07%
OATP1B1 inhibitior	+	0.9613	96.13%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9275	92.75%
P-glycoprotein inhibitior	-	0.9815	98.15%
P-glycoprotein substrate	-	0.9831	98.31%
CYP3A4 substrate	-	0.7823	78.23%
CYP2C9 substrate	-	0.6009	60.09%
CYP2D6 substrate	-	0.8166	81.66%
CYP3A4 inhibition	-	0.9747	97.47%
CYP2C9 inhibition	-	0.9621	96.21%
CYP2C19 inhibition	-	0.9672	96.72%
CYP2D6 inhibition	-	0.9610	96.10%
CYP1A2 inhibition	-	0.9327	93.27%
CYP2C8 inhibition	-	0.9875	98.75%
CYP inhibitory promiscuity	-	0.9966	99.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6610	66.10%
Carcinogenicity (trinary)	Non-required	0.7242	72.42%
Eye corrosion	-	0.9402	94.02%
Eye irritation	-	0.5118	51.18%
Skin irritation	-	0.6800	68.00%
Skin corrosion	-	0.5225	52.25%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8554	85.54%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.9124	91.24%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5923	59.23%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6603	66.03%
Acute Oral Toxicity (c)	III	0.5834	58.34%
Estrogen receptor binding	-	0.9249	92.49%
Androgen receptor binding	-	0.8724	87.24%
Thyroid receptor binding	-	0.8906	89.06%
Glucocorticoid receptor binding	-	0.9376	93.76%
Aromatase binding	-	0.8954	89.54%
PPAR gamma	-	0.8605	86.05%
Honey bee toxicity	-	0.9719	97.19%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.9018	90.18%

Targets

Proven Targets:

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	96.08%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.63%	83.82%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.84%	92.29%
CHEMBL221	P23219	Cyclooxygenase-1	88.61%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.53%	96.95%
CHEMBL2581	P07339	Cathepsin D	86.34%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.68%	99.17%

Plants that contains it

• Allium cepa

Cross-Links

• PubChem: 225710
• LOTUS: LTS0135056
• wikiData: Q105111377