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Di-sec-butyl disulfide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 6aa7d34e-fdd2-42f5-92b5-2a5c0a484cbe
Taxonomy Organosulfur compounds > Organic disulfides > Dialkyldisulfides
IUPAC Name 2-(butan-2-yldisulfanyl)butane
SMILES (Canonical) CCC(C)SSC(C)CC
SMILES (Isomeric) CCC(C)SSC(C)CC
InChI InChI=1S/C8H18S2/c1-5-7(3)9-10-8(4)6-2/h7-8H,5-6H2,1-4H3
InChI Key QTWKINKGAHTPFJ-UHFFFAOYSA-N
Popularity 21 references in papers

Physical and Chemical Properties

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Molecular Formula C8H18S2
Molecular Weight 178.40 g/mol
Exact Mass 178.08499292 g/mol
Topological Polar Surface Area (TPSA) 50.60 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.96
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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5943-30-6
Di-sec-butyl disulfide
sec-Butyldisulfide
2-(butan-2-yldisulfanyl)butane
Disulfide, bis(1-methylpropyl)
Di-sec-butyldisulfide
Dibutan-2-yl disulfide
Bis(2-butyl) disulfide
1-Methylpropyl disulfide
Di(1-methylpropyl) disulfide
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Di-sec-butyl disulfide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9898 98.98%
Caco-2 + 0.8369 83.69%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Lysosomes 0.5320 53.20%
OATP2B1 inhibitior - 0.8552 85.52%
OATP1B1 inhibitior + 0.9467 94.67%
OATP1B3 inhibitior + 0.9490 94.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.8971 89.71%
P-glycoprotein inhibitior - 0.9656 96.56%
P-glycoprotein substrate - 0.9740 97.40%
CYP3A4 substrate - 0.8020 80.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7426 74.26%
CYP3A4 inhibition - 0.7096 70.96%
CYP2C9 inhibition - 0.6941 69.41%
CYP2C19 inhibition - 0.7956 79.56%
CYP2D6 inhibition - 0.8369 83.69%
CYP1A2 inhibition - 0.6654 66.54%
CYP2C8 inhibition - 0.9944 99.44%
CYP inhibitory promiscuity - 0.6032 60.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.5462 54.62%
Eye corrosion + 0.8955 89.55%
Eye irritation + 0.9771 97.71%
Skin irritation + 0.6992 69.92%
Skin corrosion - 0.8955 89.55%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7112 71.12%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.8141 81.41%
skin sensitisation + 0.8092 80.92%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.8000 80.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5551 55.51%
Acute Oral Toxicity (c) III 0.6073 60.73%
Estrogen receptor binding - 0.8759 87.59%
Androgen receptor binding - 0.9320 93.20%
Thyroid receptor binding - 0.6599 65.99%
Glucocorticoid receptor binding - 0.9358 93.58%
Aromatase binding - 0.8342 83.42%
PPAR gamma - 0.8772 87.72%
Honey bee toxicity - 0.8709 87.09%
Biodegradation + 0.6500 65.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.9514 95.14%

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
CHEMBL2581 P07339 Cathepsin D 87.73% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.85% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.49% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 84.49% 90.17%
CHEMBL2885 P07451 Carbonic anhydrase III 81.67% 87.45%

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 assa-foetida

Cross-Links

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PubChem 94314
LOTUS LTS0172060
wikiData Q27286213