1-Ethylsulfinylsulfinylethane

Details

• Internal ID: 89445a60-60be-4c69-a305-593b836c9be7
• Taxonomy: Organosulfur compounds > Sulfinyl compounds
• IUPAC Name: 1-ethylsulfinylsulfinylethane
• InChI: InChI=1S/C4H10O2S2/c1-3-7(5)8(6)4-2/h3-4H2,1-2H3
• InChI Key: SXCOSRLGONUHMA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₁₀O₂S₂
• Molecular Weight: 154.30 g/mol
• Exact Mass: 154.01222190 g/mol
• Topological Polar Surface Area (TPSA): 72.60 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 0.44
• H-Bond Acceptor: 2
• 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	+	0.9660	96.60%
Caco-2	+	0.9098	90.98%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.9571	95.71%
Subcellular localzation	Lysosomes	0.4178	41.78%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9612	96.12%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9291	92.91%
P-glycoprotein inhibitior	-	0.9853	98.53%
P-glycoprotein substrate	-	0.9698	96.98%
CYP3A4 substrate	-	0.8060	80.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8211	82.11%
CYP3A4 inhibition	-	0.9054	90.54%
CYP2C9 inhibition	-	0.6897	68.97%
CYP2C19 inhibition	-	0.6887	68.87%
CYP2D6 inhibition	-	0.8919	89.19%
CYP1A2 inhibition	-	0.7609	76.09%
CYP2C8 inhibition	-	0.9876	98.76%
CYP inhibitory promiscuity	-	0.7780	77.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5896	58.96%
Carcinogenicity (trinary)	Non-required	0.6625	66.25%
Eye corrosion	+	0.5546	55.46%
Eye irritation	+	0.9586	95.86%
Skin irritation	-	0.6132	61.32%
Skin corrosion	-	0.5506	55.06%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7056	70.56%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.8074	80.74%
skin sensitisation	-	0.5539	55.39%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.6941	69.41%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.7049	70.49%
Acute Oral Toxicity (c)	III	0.4592	45.92%
Estrogen receptor binding	-	0.9476	94.76%
Androgen receptor binding	-	0.8214	82.14%
Thyroid receptor binding	-	0.8887	88.87%
Glucocorticoid receptor binding	-	0.9334	93.34%
Aromatase binding	-	0.9032	90.32%
PPAR gamma	-	0.9398	93.98%
Honey bee toxicity	-	0.9296	92.96%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7904	79.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.48%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.51%	96.95%

Plants that contains it

• Bergenia purpurascens

Cross-Links

• PubChem: 14782794
• NPASS: NPC260960