Ethyl-1-(ethylthio)ethyldisulfid

Details

• Internal ID: 0c306ce9-a86d-4e0b-a359-2f85b7f5196e
• Taxonomy: Organosulfur compounds > Organic disulfides > Dialkyldisulfides
• IUPAC Name: 1-ethylsulfanyl-1-(1-ethylsulfanylbutyldisulfanyl)butane
• SMILES (Canonical): CCCC(SCC)SSC(CCC)SCC
• SMILES (Isomeric): CCCC(SCC)SSC(CCC)SCC
• InChI: InChI=1S/C12H26S4/c1-5-9-11(13-7-3)15-16-12(10-6-2)14-8-4/h11-12H,5-10H2,1-4H3
• InChI Key: FHCQYANWOJUNMU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₆S₄
• Molecular Weight: 298.60 g/mol
• Exact Mass: 298.09173552 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 6.13
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9820	98.20%
Caco-2	+	0.6521	65.21%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.5546	55.46%
OATP2B1 inhibitior	-	0.8455	84.55%
OATP1B1 inhibitior	+	0.9509	95.09%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8133	81.33%
P-glycoprotein inhibitior	-	0.9223	92.23%
P-glycoprotein substrate	-	0.9068	90.68%
CYP3A4 substrate	-	0.6977	69.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7866	78.66%
CYP3A4 inhibition	-	0.7750	77.50%
CYP2C9 inhibition	-	0.7749	77.49%
CYP2C19 inhibition	-	0.7863	78.63%
CYP2D6 inhibition	-	0.8320	83.20%
CYP1A2 inhibition	-	0.7041	70.41%
CYP2C8 inhibition	-	0.9774	97.74%
CYP inhibitory promiscuity	-	0.6237	62.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.5557	55.57%
Eye corrosion	+	0.8783	87.83%
Eye irritation	+	0.7677	76.77%
Skin irritation	-	0.6526	65.26%
Skin corrosion	-	0.9409	94.09%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6688	66.88%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.6357	63.57%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.8597	85.97%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.6429	64.29%
Acute Oral Toxicity (c)	III	0.6848	68.48%
Estrogen receptor binding	+	0.5320	53.20%
Androgen receptor binding	-	0.8870	88.70%
Thyroid receptor binding	+	0.6440	64.40%
Glucocorticoid receptor binding	-	0.6543	65.43%
Aromatase binding	-	0.7955	79.55%
PPAR gamma	-	0.5972	59.72%
Honey bee toxicity	-	0.8712	87.12%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9854	98.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.15%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.90%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	85.97%	93.31%
CHEMBL226	P30542	Adenosine A1 receptor	82.98%	95.93%
CHEMBL230	P35354	Cyclooxygenase-2	82.47%	89.63%
CHEMBL4072	P07858	Cathepsin B	81.02%	93.67%

Plants that contains it

• Allium ampeloprasum

Cross-Links

• PubChem: 129890562
• LOTUS: LTS0105627
• wikiData: Q104995177