2-Amino-3-(2-hydroxyethylsulfinyl)propanoic acid

Details

• Internal ID: b740a437-5973-4316-9a56-b542de744364
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 2-amino-3-(2-hydroxyethylsulfinyl)propanoic acid
• SMILES (Canonical): C(CS(=O)CC(C(=O)O)N)O
• SMILES (Isomeric): C(CS(=O)CC(C(=O)O)N)O
• InChI: InChI=1S/C5H11NO4S/c6-4(5(8)9)3-11(10)2-1-7/h4,7H,1-3,6H2,(H,8,9)
• InChI Key: UVUXOAGEDRREKG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₁NO₄S
• Molecular Weight: 181.21 g/mol
• Exact Mass: 181.04087901 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -5.00
• Atomic LogP (AlogP): -1.86
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5689	56.89%
Caco-2	-	0.8745	87.45%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.6045	60.45%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9513	95.13%
OATP1B3 inhibitior	+	0.9313	93.13%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9275	92.75%
P-glycoprotein inhibitior	-	0.9827	98.27%
P-glycoprotein substrate	-	0.9567	95.67%
CYP3A4 substrate	-	0.7443	74.43%
CYP2C9 substrate	-	0.8087	80.87%
CYP2D6 substrate	-	0.8134	81.34%
CYP3A4 inhibition	-	0.7585	75.85%
CYP2C9 inhibition	-	0.8717	87.17%
CYP2C19 inhibition	-	0.8664	86.64%
CYP2D6 inhibition	-	0.9169	91.69%
CYP1A2 inhibition	-	0.7439	74.39%
CYP2C8 inhibition	-	0.9648	96.48%
CYP inhibitory promiscuity	-	0.9949	99.49%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.6219	62.19%
Carcinogenicity (trinary)	Non-required	0.6150	61.50%
Eye corrosion	-	0.9424	94.24%
Eye irritation	-	0.7199	71.99%
Skin irritation	-	0.8115	81.15%
Skin corrosion	-	0.9095	90.95%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7555	75.55%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6053	60.53%
skin sensitisation	-	0.8879	88.79%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6957	69.57%
Acute Oral Toxicity (c)	III	0.5570	55.70%
Estrogen receptor binding	-	0.9526	95.26%
Androgen receptor binding	-	0.8949	89.49%
Thyroid receptor binding	-	0.8848	88.48%
Glucocorticoid receptor binding	-	0.7312	73.12%
Aromatase binding	-	0.9236	92.36%
PPAR gamma	-	0.7680	76.80%
Honey bee toxicity	-	0.9496	94.96%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	-	0.8305	83.05%

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	99.64%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	95.24%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.01%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	92.75%	92.29%
CHEMBL204	P00734	Thrombin	90.18%	96.01%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.20%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.28%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.80%	97.21%
CHEMBL2581	P07339	Cathepsin D	81.15%	98.95%

Plants that contains it

• Petiveria alliacea

Cross-Links

• PubChem: 74324904
• LOTUS: LTS0119234
• wikiData: Q105280114