3-(Ethylsulfinyl)-L-alanine

Details

• Internal ID: 8bf0fa6f-90dc-46ed-a258-43169d760a6f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (2R)-2-azaniumyl-3-ethylsulfinylpropanoate
• SMILES (Canonical): CCS(=O)CC(C(=O)[O-])[NH3+]
• SMILES (Isomeric): CCS(=O)C[C@@H](C(=O)[O-])[NH3+]
• InChI: InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1
• InChI Key: CSZTZFUEOCFFJH-YGVKFDHGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₁NO₃S
• Molecular Weight: 165.21 g/mol
• Exact Mass: 165.04596439 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: -3.30
• Atomic LogP (AlogP): -2.88
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 3-(Ethylsulfinyl)-L-alanine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8906	89.06%
Caco-2	-	0.8379	83.79%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.7042	70.42%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.8991	89.91%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9044	90.44%
P-glycoprotein inhibitior	-	0.9834	98.34%
P-glycoprotein substrate	-	0.9070	90.70%
CYP3A4 substrate	-	0.6847	68.47%
CYP2C9 substrate	-	0.8035	80.35%
CYP2D6 substrate	-	0.8499	84.99%
CYP3A4 inhibition	-	0.9348	93.48%
CYP2C9 inhibition	-	0.8222	82.22%
CYP2C19 inhibition	-	0.7852	78.52%
CYP2D6 inhibition	-	0.8979	89.79%
CYP1A2 inhibition	-	0.7679	76.79%
CYP2C8 inhibition	-	0.9680	96.80%
CYP inhibitory promiscuity	-	0.9731	97.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5188	51.88%
Carcinogenicity (trinary)	Non-required	0.6905	69.05%
Eye corrosion	-	0.8614	86.14%
Eye irritation	-	0.7968	79.68%
Skin irritation	-	0.6856	68.56%
Skin corrosion	-	0.8164	81.64%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7742	77.42%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5650	56.50%
skin sensitisation	-	0.8448	84.48%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.5892	58.92%
Acute Oral Toxicity (c)	III	0.5569	55.69%
Estrogen receptor binding	-	0.9062	90.62%
Androgen receptor binding	-	0.8625	86.25%
Thyroid receptor binding	-	0.9249	92.49%
Glucocorticoid receptor binding	-	0.8463	84.63%
Aromatase binding	-	0.9175	91.75%
PPAR gamma	-	0.8511	85.11%
Honey bee toxicity	-	0.9096	90.96%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.5188	51.88%

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	95.45%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.78%	96.95%
CHEMBL4040	P28482	MAP kinase ERK2	90.38%	83.82%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.47%	97.21%
CHEMBL2581	P07339	Cathepsin D	88.02%	98.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.10%	92.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.34%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.31%	92.86%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 91820395
• NPASS: NPC181987