2-Azaniumyl-3-methylsulfinylpropanoate

Details

• Internal ID: 6b2bfdf9-d0c6-4277-b8d5-0b4422625713
• 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-azaniumyl-3-methylsulfinylpropanoate
• SMILES (Canonical): CS(=O)CC(C(=O)[O-])[NH3+]
• SMILES (Isomeric): CS(=O)CC(C(=O)[O-])[NH3+]
• InChI: InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
• InChI Key: ZZLHPCSGGOGHFW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₉NO₃S
• Molecular Weight: 151.19 g/mol
• Exact Mass: 151.03031432 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: -3.60
• Atomic LogP (AlogP): -3.27
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8930	89.30%
Caco-2	-	0.8874	88.74%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5908	59.08%
OATP2B1 inhibitior	-	0.8444	84.44%
OATP1B1 inhibitior	+	0.9276	92.76%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9033	90.33%
P-glycoprotein inhibitior	-	0.9728	97.28%
P-glycoprotein substrate	-	0.9404	94.04%
CYP3A4 substrate	-	0.6694	66.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8419	84.19%
CYP3A4 inhibition	-	0.9554	95.54%
CYP2C9 inhibition	-	0.8781	87.81%
CYP2C19 inhibition	-	0.8484	84.84%
CYP2D6 inhibition	-	0.9246	92.46%
CYP1A2 inhibition	-	0.7643	76.43%
CYP2C8 inhibition	-	0.9811	98.11%
CYP inhibitory promiscuity	-	0.9890	98.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5088	50.88%
Carcinogenicity (trinary)	Non-required	0.6704	67.04%
Eye corrosion	-	0.8395	83.95%
Eye irritation	-	0.8464	84.64%
Skin irritation	-	0.7153	71.53%
Skin corrosion	-	0.8168	81.68%
Ames mutagenesis	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8533	85.33%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8642	86.42%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5134	51.34%
Acute Oral Toxicity (c)	III	0.5672	56.72%
Estrogen receptor binding	-	0.9256	92.56%
Androgen receptor binding	-	0.9109	91.09%
Thyroid receptor binding	-	0.9330	93.30%
Glucocorticoid receptor binding	-	0.8855	88.55%
Aromatase binding	-	0.9016	90.16%
PPAR gamma	-	0.8560	85.60%
Honey bee toxicity	-	0.8653	86.53%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.7422	74.22%

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	94.29%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.52%	96.95%
CHEMBL4040	P28482	MAP kinase ERK2	86.75%	83.82%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.76%	92.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.71%	99.17%
CHEMBL4208	P20618	Proteasome component C5	81.64%	90.00%
CHEMBL2581	P07339	Cathepsin D	81.10%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.63%	97.21%

Plants that contains it

• Allium cepa
• Allium sativum

Cross-Links

• PubChem: 25202909
• NPASS: NPC297753