Disulfide, bis[1-(methylthio)ethyl]

Details

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Internal ID 58ff427e-6970-4dca-b494-eb3d09001c8c
Taxonomy Organosulfur compounds > Organic disulfides > Dialkyldisulfides
IUPAC Name 1-methylsulfanyl-1-(1-methylsulfanylethyldisulfanyl)ethane
SMILES (Canonical) CC(SC)SSC(C)SC
SMILES (Isomeric) CC(SC)SSC(C)SC
InChI InChI=1S/C6H14S4/c1-5(7-3)9-10-6(2)8-4/h5-6H,1-4H3
InChI Key PWQNXDPFZMTOEY-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C6H14S4
Molecular Weight 214.40 g/mol
Exact Mass 213.99783514 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.79
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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3,6-Dimethyl-2,4,5,7-tetrathiaoctane
69078-77-9
methyl-methylthiomethyl disulfide
SCHEMBL19630491
PWQNXDPFZMTOEY-UHFFFAOYSA-N
Bis[1-(methylthio)ethyl] persulfide
1-(Methylsulfanyl)-1-([1-(methylsulfanyl)ethyl]disulfanyl)ethane #

2D Structure

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2D Structure of Disulfide, bis[1-(methylthio)ethyl]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9848 98.48%
Caco-2 + 0.5133 51.33%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Lysosomes 0.5608 56.08%
OATP2B1 inhibitior - 0.8670 86.70%
OATP1B1 inhibitior + 0.9719 97.19%
OATP1B3 inhibitior + 0.9547 95.47%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9628 96.28%
P-glycoprotein inhibitior - 0.9642 96.42%
P-glycoprotein substrate - 0.9724 97.24%
CYP3A4 substrate - 0.7749 77.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8164 81.64%
CYP3A4 inhibition - 0.8235 82.35%
CYP2C9 inhibition - 0.7571 75.71%
CYP2C19 inhibition - 0.8082 80.82%
CYP2D6 inhibition - 0.8913 89.13%
CYP1A2 inhibition - 0.7567 75.67%
CYP2C8 inhibition - 0.9932 99.32%
CYP inhibitory promiscuity - 0.7314 73.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.6400 64.00%
Carcinogenicity (trinary) Non-required 0.6261 62.61%
Eye corrosion + 0.8617 86.17%
Eye irritation + 0.9064 90.64%
Skin irritation + 0.8090 80.90%
Skin corrosion - 0.7981 79.81%
Ames mutagenesis - 0.6078 60.78%
Human Ether-a-go-go-Related Gene inhibition - 0.7882 78.82%
Micronuclear - 0.7668 76.68%
Hepatotoxicity + 0.6802 68.02%
skin sensitisation + 0.6910 69.10%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.9222 92.22%
Mitochondrial toxicity + 0.5586 55.86%
Nephrotoxicity + 0.6907 69.07%
Acute Oral Toxicity (c) II 0.6568 65.68%
Estrogen receptor binding - 0.9278 92.78%
Androgen receptor binding - 0.9369 93.69%
Thyroid receptor binding - 0.7225 72.25%
Glucocorticoid receptor binding - 0.9437 94.37%
Aromatase binding - 0.8671 86.71%
PPAR gamma - 0.8884 88.84%
Honey bee toxicity - 0.7888 78.88%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.7437 74.37%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4040 P28482 MAP kinase ERK2 93.47% 83.82%
CHEMBL2581 P07339 Cathepsin D 82.30% 98.95%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.93% 97.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Ferula fukanensis

Cross-Links

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PubChem 554399
NPASS NPC172260