2-Methylsulfanylsulfinylpyridine

Details

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Internal ID 2c656ecd-d52a-4998-8151-50c1e94379b1
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives
IUPAC Name 2-methylsulfanylsulfinylpyridine
SMILES (Canonical) CSS(=O)C1=CC=CC=N1
SMILES (Isomeric) CSS(=O)C1=CC=CC=N1
InChI InChI=1S/C6H7NOS2/c1-9-10(8)6-4-2-3-5-7-6/h2-5H,1H3
InChI Key WKYZLOQGWIFQQP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C6H7NOS2
Molecular Weight 173.30 g/mol
Exact Mass 172.99690619 g/mol
Topological Polar Surface Area (TPSA) 74.50 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.47
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Methylsulfanylsulfinylpyridine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9780 97.80%
Caco-2 + 0.5247 52.47%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Lysosomes 0.4662 46.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9685 96.85%
OATP1B3 inhibitior + 0.9461 94.61%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9395 93.95%
P-glycoprotein inhibitior - 0.9882 98.82%
P-glycoprotein substrate - 0.9395 93.95%
CYP3A4 substrate - 0.6689 66.89%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8032 80.32%
CYP3A4 inhibition - 0.9761 97.61%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition + 0.6379 63.79%
CYP2D6 inhibition - 0.9021 90.21%
CYP1A2 inhibition + 0.7275 72.75%
CYP2C8 inhibition - 0.6833 68.33%
CYP inhibitory promiscuity - 0.6355 63.55%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5918 59.18%
Carcinogenicity (trinary) Non-required 0.6044 60.44%
Eye corrosion - 0.8125 81.25%
Eye irritation + 0.9642 96.42%
Skin irritation - 0.5552 55.52%
Skin corrosion - 0.8359 83.59%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7788 77.88%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.7699 76.99%
skin sensitisation - 0.7693 76.93%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.5973 59.73%
Acute Oral Toxicity (c) III 0.6072 60.72%
Estrogen receptor binding - 0.9246 92.46%
Androgen receptor binding - 0.9040 90.40%
Thyroid receptor binding - 0.8729 87.29%
Glucocorticoid receptor binding - 0.8433 84.33%
Aromatase binding - 0.8503 85.03%
PPAR gamma - 0.9141 91.41%
Honey bee toxicity - 0.9064 90.64%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.7901 79.01%

Targets

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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
CHEMBL2039 P27338 Monoamine oxidase B 95.75% 92.51%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.02% 96.09%
CHEMBL2581 P07339 Cathepsin D 88.43% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.44% 86.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.11% 93.10%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.76% 93.65%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.54% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.90% 96.67%
CHEMBL3401 O75469 Pregnane X receptor 80.39% 94.73%

Plants that contains it

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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

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PubChem 101466389
LOTUS LTS0274664
wikiData Q105307807