S-Ethylcysteine

Details

• Internal ID: 7e8e3e7a-0a07-4832-a21f-4556acbd2e16
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Cysteine and derivatives > L-cysteine-S-conjugates
• IUPAC Name: (2R)-2-azaniumyl-3-ethylsulfanylpropanoate
• SMILES (Canonical): CCSCC(C(=O)[O-])[NH3+]
• SMILES (Isomeric): CCSC[C@@H](C(=O)[O-])[NH3+]
• InChI: InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
• InChI Key: ULXKXLZEOGLCRJ-BYPYZUCNSA-N
• Popularity: 35 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₁NO₂S
• Molecular Weight: 149.21 g/mol
• Exact Mass: 149.05104977 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -1.90
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• S-ethyl cysteine zwitterion
• S-ethyl-L-cysteine zwitterion
• 3-(ethylthio)alanine zwitterion
• 3-ethylthio-L-alanine zwitterion
• CHEBI:156145
• (2R)-2-azaniumyl-3-(ethylsulfanyl)propanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9743	97.43%
Caco-2	-	0.8706	87.06%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.7704	77.04%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.8907	89.07%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9110	91.10%
P-glycoprotein inhibitior	-	0.9859	98.59%
P-glycoprotein substrate	-	0.9491	94.91%
CYP3A4 substrate	-	0.6602	66.02%
CYP2C9 substrate	-	0.6052	60.52%
CYP2D6 substrate	-	0.8517	85.17%
CYP3A4 inhibition	-	0.9828	98.28%
CYP2C9 inhibition	-	0.9129	91.29%
CYP2C19 inhibition	-	0.9069	90.69%
CYP2D6 inhibition	-	0.9041	90.41%
CYP1A2 inhibition	-	0.7430	74.30%
CYP2C8 inhibition	-	0.9831	98.31%
CYP inhibitory promiscuity	-	0.9558	95.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.7272	72.72%
Eye corrosion	+	0.5529	55.29%
Eye irritation	+	0.6342	63.42%
Skin irritation	+	0.6096	60.96%
Skin corrosion	+	0.6303	63.03%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7906	79.06%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8583	85.83%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5179	51.79%
Acute Oral Toxicity (c)	III	0.5822	58.22%
Estrogen receptor binding	-	0.9042	90.42%
Androgen receptor binding	-	0.8889	88.89%
Thyroid receptor binding	-	0.8690	86.90%
Glucocorticoid receptor binding	-	0.8813	88.13%
Aromatase binding	-	0.9141	91.41%
PPAR gamma	-	0.7978	79.78%
Honey bee toxicity	-	0.9254	92.54%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.6885	68.85%

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	94.99%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.92%	96.95%
CHEMBL2581	P07339	Cathepsin D	89.37%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.08%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.57%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.29%	100.00%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 25203803
• NPASS: NPC228011