2-Amino-3-pyridin-2-ylsulfinylpropanoic acid

Details

Top
Internal ID 7349d9fd-10cb-4d93-92a7-5c6974ae25b0
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-pyridin-2-ylsulfinylpropanoic acid
SMILES (Canonical) C1=CC=NC(=C1)S(=O)CC(C(=O)O)N
SMILES (Isomeric) C1=CC=NC(=C1)S(=O)CC(C(=O)O)N
InChI InChI=1S/C8H10N2O3S/c9-6(8(11)12)5-14(13)7-3-1-2-4-10-7/h1-4,6H,5,9H2,(H,11,12)
InChI Key GEEYSZOZRVCUSX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C8H10N2O3S
Molecular Weight 214.24 g/mol
Exact Mass 214.04121336 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP -3.30
Atomic LogP (AlogP) -0.40
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-Amino-3-pyridin-2-ylsulfinylpropanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8786 87.86%
Caco-2 - 0.7214 72.14%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.8143 81.43%
Subcellular localzation Mitochondria 0.4973 49.73%
OATP2B1 inhibitior - 0.8658 86.58%
OATP1B1 inhibitior + 0.9633 96.33%
OATP1B3 inhibitior + 0.9430 94.30%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.9067 90.67%
P-glycoprotein inhibitior - 0.9846 98.46%
P-glycoprotein substrate - 0.8905 89.05%
CYP3A4 substrate - 0.7161 71.61%
CYP2C9 substrate - 0.8123 81.23%
CYP2D6 substrate - 0.8274 82.74%
CYP3A4 inhibition - 0.8498 84.98%
CYP2C9 inhibition - 0.8799 87.99%
CYP2C19 inhibition - 0.8899 88.99%
CYP2D6 inhibition - 0.9318 93.18%
CYP1A2 inhibition - 0.8417 84.17%
CYP2C8 inhibition - 0.5877 58.77%
CYP inhibitory promiscuity - 0.9938 99.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6615 66.15%
Carcinogenicity (trinary) Non-required 0.6210 62.10%
Eye corrosion - 0.9788 97.88%
Eye irritation - 0.9649 96.49%
Skin irritation - 0.7448 74.48%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8022 80.22%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.6574 65.74%
skin sensitisation - 0.8542 85.42%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8923 89.23%
Acute Oral Toxicity (c) III 0.5787 57.87%
Estrogen receptor binding - 0.9289 92.89%
Androgen receptor binding - 0.8121 81.21%
Thyroid receptor binding - 0.8864 88.64%
Glucocorticoid receptor binding - 0.5946 59.46%
Aromatase binding - 0.7633 76.33%
PPAR gamma - 0.7715 77.15%
Honey bee toxicity - 0.9683 96.83%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity - 0.7111 71.11%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 97.19% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.08% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.02% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 88.98% 90.17%
CHEMBL2581 P07339 Cathepsin D 88.89% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.46% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.38% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.36% 95.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.69% 94.08%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.64% 92.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.70% 95.56%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Allium stipitatum

Cross-Links

Top
PubChem 163036726
LOTUS LTS0241504
wikiData Q105007127