(2R)-3-amino-2-hydroxy-N-[2-[(S)-methylsulfinyl]ethyl]propanamide

Details

• Internal ID: a5e843c0-055a-4c00-9ded-0580b9e17c33
• Taxonomy: Organosulfur compounds > Sulfoxides
• IUPAC Name: (2R)-3-amino-2-hydroxy-N-[2-[(S)-methylsulfinyl]ethyl]propanamide
• SMILES (Canonical): CS(=O)CCNC(=O)C(CN)O
• SMILES (Isomeric): C[S@](=O)CCNC(=O)[C@@H](CN)O
• InChI: InChI=1S/C6H14N2O3S/c1-12(11)3-2-8-6(10)5(9)4-7/h5,9H,2-4,7H2,1H3,(H,8,10)/t5-,12+/m1/s1
• InChI Key: LIXIGMFHHIXHET-KQDJYFMNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄N₂O₃S
• Molecular Weight: 194.25 g/mol
• Exact Mass: 194.07251349 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -2.20
• 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	+	0.5544	55.44%
Caco-2	-	0.7766	77.66%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4760	47.60%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9571	95.71%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8951	89.51%
P-glycoprotein inhibitior	-	0.9843	98.43%
P-glycoprotein substrate	+	0.5230	52.30%
CYP3A4 substrate	-	0.6161	61.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7447	74.47%
CYP3A4 inhibition	-	0.9046	90.46%
CYP2C9 inhibition	-	0.8131	81.31%
CYP2C19 inhibition	-	0.8175	81.75%
CYP2D6 inhibition	-	0.9023	90.23%
CYP1A2 inhibition	-	0.8438	84.38%
CYP2C8 inhibition	-	0.9723	97.23%
CYP inhibitory promiscuity	-	0.9909	99.09%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.6748	67.48%
Eye corrosion	-	0.9690	96.90%
Eye irritation	-	0.8858	88.58%
Skin irritation	-	0.7800	78.00%
Skin corrosion	-	0.9208	92.08%
Ames mutagenesis	-	0.5880	58.80%
Human Ether-a-go-go-Related Gene inhibition	-	0.7235	72.35%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.6307	63.07%
skin sensitisation	-	0.8491	84.91%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7261	72.61%
Acute Oral Toxicity (c)	III	0.6000	60.00%
Estrogen receptor binding	-	0.8902	89.02%
Androgen receptor binding	-	0.7994	79.94%
Thyroid receptor binding	-	0.8377	83.77%
Glucocorticoid receptor binding	-	0.8648	86.48%
Aromatase binding	-	0.8828	88.28%
PPAR gamma	-	0.8280	82.80%
Honey bee toxicity	-	0.9333	93.33%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.9301	93.01%

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	97.49%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.04%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.27%	96.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.42%	92.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.88%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.61%	97.21%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.75%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.31%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.76%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.79%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.68%	97.25%

Plants that contains it

• Smilax china

Cross-Links

• PubChem: 162977129
• LOTUS: LTS0226615
• wikiData: Q105152403