(2R)-2-amino-3-hydrosulfinylpropanoic acid

Details

• Internal ID: 6f954749-7380-450b-a28c-bdafe1bf3a9f
• 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-amino-3-hydrosulfinylpropanoic acid
• SMILES (Canonical): C(C(C(=O)O)N)S=O
• SMILES (Isomeric): C([C@@H](C(=O)O)N)S=O
• InChI: InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,8H,1,4H2,(H,5,6)/t2-/m0/s1
• InChI Key: BHLMCOCHAVMHLD-REOHCLBHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₇NO₃S
• Molecular Weight: 137.16 g/mol
• Exact Mass: 137.01466426 g/mol
• Topological Polar Surface Area (TPSA): 81.40 Ų
• XlogP: -4.20
• Atomic LogP (AlogP): -1.66
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8149	81.49%
Caco-2	-	0.9398	93.98%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.4640	46.40%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9710	97.10%
OATP1B3 inhibitior	+	0.9334	93.34%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9333	93.33%
P-glycoprotein inhibitior	-	0.9822	98.22%
P-glycoprotein substrate	-	0.9926	99.26%
CYP3A4 substrate	-	0.8025	80.25%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.7994	79.94%
CYP3A4 inhibition	-	0.8911	89.11%
CYP2C9 inhibition	-	0.9249	92.49%
CYP2C19 inhibition	-	0.9321	93.21%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	-	0.9165	91.65%
CYP2C8 inhibition	-	0.9914	99.14%
CYP inhibitory promiscuity	-	0.9967	99.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5815	58.15%
Carcinogenicity (trinary)	Non-required	0.6739	67.39%
Eye corrosion	-	0.9647	96.47%
Eye irritation	+	0.7041	70.41%
Skin irritation	-	0.7900	79.00%
Skin corrosion	-	0.9162	91.62%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8532	85.32%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.7283	72.83%
skin sensitisation	-	0.8912	89.12%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7243	72.43%
Acute Oral Toxicity (c)	III	0.6244	62.44%
Estrogen receptor binding	-	0.9140	91.40%
Androgen receptor binding	-	0.8724	87.24%
Thyroid receptor binding	-	0.9120	91.20%
Glucocorticoid receptor binding	-	0.8199	81.99%
Aromatase binding	-	0.8892	88.92%
PPAR gamma	-	0.8202	82.02%
Honey bee toxicity	-	0.9589	95.89%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.8948	89.48%

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	95.99%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.00%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.10%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	84.33%	90.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.77%	92.29%
CHEMBL2581	P07339	Cathepsin D	82.54%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.51%	99.17%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 49866839
• NPASS: NPC173975