2-[(S)-[(S)-pyridin-2-ylsulfinyl]sulfinyl]pyridine

Details

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Internal ID f8ebd490-46bc-4015-99e5-125615d20a25
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives
IUPAC Name 2-[(S)-[(S)-pyridin-2-ylsulfinyl]sulfinyl]pyridine
SMILES (Canonical) C1=CC=NC(=C1)S(=O)S(=O)C2=CC=CC=N2
SMILES (Isomeric) C1=CC=NC(=C1)[S@@](=O)[S@](=O)C2=CC=CC=N2
InChI InChI=1S/C10H8N2O2S2/c13-15(9-5-1-3-7-11-9)16(14)10-6-2-4-8-12-10/h1-8H/t15-,16-/m0/s1
InChI Key OJBSUOAQBOJCEM-HOTGVXAUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C10H8N2O2S2
Molecular Weight 252.30 g/mol
Exact Mass 252.00271985 g/mol
Topological Polar Surface Area (TPSA) 98.30 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.31
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(S)-[(S)-pyridin-2-ylsulfinyl]sulfinyl]pyridine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9632 96.32%
Caco-2 + 0.7439 74.39%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.8429 84.29%
Subcellular localzation Mitochondria 0.5614 56.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9808 98.08%
OATP1B3 inhibitior + 0.9426 94.26%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9153 91.53%
P-glycoprotein inhibitior - 0.9475 94.75%
P-glycoprotein substrate - 0.9758 97.58%
CYP3A4 substrate - 0.7507 75.07%
CYP2C9 substrate - 0.8058 80.58%
CYP2D6 substrate - 0.7936 79.36%
CYP3A4 inhibition - 0.8134 81.34%
CYP2C9 inhibition + 0.6953 69.53%
CYP2C19 inhibition + 0.7072 70.72%
CYP2D6 inhibition - 0.8928 89.28%
CYP1A2 inhibition + 0.6545 65.45%
CYP2C8 inhibition - 0.7612 76.12%
CYP inhibitory promiscuity + 0.5721 57.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6557 65.57%
Carcinogenicity (trinary) Non-required 0.5860 58.60%
Eye corrosion - 0.9397 93.97%
Eye irritation - 0.5352 53.52%
Skin irritation - 0.6481 64.81%
Skin corrosion - 0.9121 91.21%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7169 71.69%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.7449 74.49%
skin sensitisation - 0.8075 80.75%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5288 52.88%
Acute Oral Toxicity (c) III 0.6568 65.68%
Estrogen receptor binding - 0.5413 54.13%
Androgen receptor binding - 0.5637 56.37%
Thyroid receptor binding - 0.6585 65.85%
Glucocorticoid receptor binding - 0.7940 79.40%
Aromatase binding + 0.7227 72.27%
PPAR gamma - 0.6537 65.37%
Honey bee toxicity - 0.9120 91.20%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.6552 65.52%

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
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.01% 94.62%
CHEMBL2039 P27338 Monoamine oxidase B 84.23% 92.51%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.51% 86.33%
CHEMBL2581 P07339 Cathepsin D 81.55% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.87% 96.09%

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 162970890
LOTUS LTS0104329
wikiData Q105192974