2,2'-Dithiodipyridine

Details

Top
Internal ID 467d7376-eeb9-4536-804c-430a973376ad
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives
IUPAC Name 2-(pyridin-2-yldisulfanyl)pyridine
SMILES (Canonical) C1=CC=NC(=C1)SSC2=CC=CC=N2
SMILES (Isomeric) C1=CC=NC(=C1)SSC2=CC=CC=N2
InChI InChI=1S/C10H8N2S2/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10/h1-8H
InChI Key HAXFWIACAGNFHA-UHFFFAOYSA-N
Popularity 827 references in papers

Physical and Chemical Properties

Top
Molecular Formula C10H8N2S2
Molecular Weight 220.30 g/mol
Exact Mass 220.01289061 g/mol
Topological Polar Surface Area (TPSA) 76.40 Ų
XlogP 2.60
Atomic LogP (AlogP) 3.28
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

Top
2,2'-Dipyridyl disulfide
2127-03-9
1,2-di(pyridin-2-yl)disulfane
Aldrithiol-2
2-(pyridin-2-yldisulfanyl)pyridine
Aldrithiol 2
2,2'-Dipyridyldisulfide
2-Dipyridyl disulfide
2-Pyridinyl disulfide
Bis(2-pyridyl) disulfide
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of 2,2'-Dithiodipyridine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9845 98.45%
Caco-2 + 0.6793 67.93%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.7714 77.14%
Subcellular localzation Mitochondria 0.6541 65.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9763 97.63%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.7403 74.03%
P-glycoprotein inhibitior - 0.9784 97.84%
P-glycoprotein substrate - 0.9799 97.99%
CYP3A4 substrate - 0.7545 75.45%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.7869 78.69%
CYP3A4 inhibition - 0.6424 64.24%
CYP2C9 inhibition + 0.8471 84.71%
CYP2C19 inhibition + 0.9140 91.40%
CYP2D6 inhibition - 0.7213 72.13%
CYP1A2 inhibition + 0.9341 93.41%
CYP2C8 inhibition - 0.7080 70.80%
CYP inhibitory promiscuity + 0.8961 89.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7815 78.15%
Carcinogenicity (trinary) Non-required 0.6323 63.23%
Eye corrosion - 0.9227 92.27%
Eye irritation + 0.9801 98.01%
Skin irritation + 0.7092 70.92%
Skin corrosion - 0.8644 86.44%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7038 70.38%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.8824 88.24%
skin sensitisation - 0.7693 76.93%
Respiratory toxicity - 0.7889 78.89%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.6197 61.97%
Acute Oral Toxicity (c) III 0.5940 59.40%
Estrogen receptor binding + 0.7946 79.46%
Androgen receptor binding - 0.6900 69.00%
Thyroid receptor binding - 0.5425 54.25%
Glucocorticoid receptor binding - 0.5519 55.19%
Aromatase binding + 0.8040 80.40%
PPAR gamma + 0.7717 77.17%
Honey bee toxicity - 0.9333 93.33%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.8115 81.15%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL6032 Q96KQ7 Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 650 nM
IC50
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.10% 94.62%
CHEMBL2039 P27338 Monoamine oxidase B 87.39% 92.51%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.81% 86.33%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.61% 93.81%
CHEMBL3401 O75469 Pregnane X receptor 80.43% 94.73%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.15% 94.08%

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 65093
LOTUS LTS0054582
wikiData Q4596740