2-(Methylsulfanylmethylsulfanylsulfinyl)pyridine

Details

• 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

• 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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Proven Targets:

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

• Allium stipitatum

Cross-Links

• PubChem: 162842947
• LOTUS: LTS0262285
• wikiData: Q104981654