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

Details

• 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

• 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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Proven Targets:

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

• Allium stipitatum

Cross-Links

• PubChem: 162970890
• LOTUS: LTS0104329
• wikiData: Q105192974