2-(Methylsulfanylmethylsulfanylsulfinyl)pyridine

Details

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Internal ID b6fb8017-cff1-4323-bb7d-5fc604775ebc
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives
IUPAC Name 2-(methylsulfanylmethylsulfanylsulfinyl)pyridine
SMILES (Canonical) CSCSS(=O)C1=CC=CC=N1
SMILES (Isomeric) CSCSS(=O)C1=CC=CC=N1
InChI InChI=1S/C7H9NOS3/c1-10-6-11-12(9)7-4-2-3-5-8-7/h2-5H,6H2,1H3
InChI Key DITAIUNGQQWDEA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C7H9NOS3
Molecular Weight 219.40 g/mol
Exact Mass 218.98462743 g/mol
Topological Polar Surface Area (TPSA) 99.80 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.16
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(Methylsulfanylmethylsulfanylsulfinyl)pyridine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9766 97.66%
Caco-2 + 0.5969 59.69%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Lysosomes 0.4500 45.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9575 95.75%
OATP1B3 inhibitior + 0.9428 94.28%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8966 89.66%
P-glycoprotein inhibitior - 0.9718 97.18%
P-glycoprotein substrate - 0.8690 86.90%
CYP3A4 substrate - 0.6297 62.97%
CYP2C9 substrate - 0.8042 80.42%
CYP2D6 substrate - 0.8363 83.63%
CYP3A4 inhibition - 0.9524 95.24%
CYP2C9 inhibition - 0.6025 60.25%
CYP2C19 inhibition + 0.5459 54.59%
CYP2D6 inhibition - 0.8729 87.29%
CYP1A2 inhibition + 0.6148 61.48%
CYP2C8 inhibition - 0.5868 58.68%
CYP inhibitory promiscuity - 0.7162 71.62%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5918 59.18%
Carcinogenicity (trinary) Non-required 0.6092 60.92%
Eye corrosion - 0.9171 91.71%
Eye irritation + 0.8725 87.25%
Skin irritation - 0.6419 64.19%
Skin corrosion - 0.8352 83.52%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7458 74.58%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.7699 76.99%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.5435 54.35%
Acute Oral Toxicity (c) III 0.5915 59.15%
Estrogen receptor binding - 0.6481 64.81%
Androgen receptor binding - 0.8812 88.12%
Thyroid receptor binding - 0.7096 70.96%
Glucocorticoid receptor binding - 0.7569 75.69%
Aromatase binding - 0.7544 75.44%
PPAR gamma - 0.6903 69.03%
Honey bee toxicity - 0.9033 90.33%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity - 0.6997 69.97%

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
CHEMBL2581 P07339 Cathepsin D 93.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.16% 96.09%
CHEMBL2039 P27338 Monoamine oxidase B 92.71% 92.51%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.87% 93.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.63% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 83.86% 94.73%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.78% 96.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.04% 96.00%

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 162842947
LOTUS LTS0262285
wikiData Q104981654