2-Methylsulfanylsulfinylpyridine

Details

• 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

• 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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Proven Targets:

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

• Allium stipitatum

Cross-Links

• PubChem: 101466389
• LOTUS: LTS0274664
• wikiData: Q105307807