Diallyl tetrasulfide

Details

• Internal ID: ae73c81c-e55d-4e77-a79f-826092473dae
• Taxonomy: Organosulfur compounds > Allyl sulfur compounds
• IUPAC Name: 3-(prop-2-enyltetrasulfanyl)prop-1-ene
• SMILES (Canonical): C=CCSSSSCC=C
• SMILES (Isomeric): C=CCSSSSCC=C
• InChI: InChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2
• InChI Key: RMKCQUWJDRTEHE-UHFFFAOYSA-N
• Popularity: 128 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀S₄
• Molecular Weight: 210.40 g/mol
• Exact Mass: 209.96653501 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 4.04
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• Diallyl tetrasulphide
• 2444-49-7
• Tetrasulfide, di-2-propenyl
• 3-(prop-2-enyltetrasulfanyl)prop-1-ene
• Dially tetrasulfide
• Di-2-propenyl tetrasulfide
• UNII-WRP12IW1D7
• WRP12IW1D7
• BIS(PROP-2-EN-1-YL)TETRASULFANE
• EINECS 219-485-7
• Diallyltetrasulfide
• allyl tetrasulfide
• Diallyltetrasulfane
• Di-allyl-tetrasulfide
• Diallyl pertetrasulfide
• 1,4-Diallyltetrasulfane
• Allyl tetrasulfide, 8CI
• 1,4-Diallyltetrasulfane #
• TETRASULFIDE, DIALLYL
• SCHEMBL389609
• CHEMBL1947232
• C6H10S4
• DTXSID70179196
• 3-(allyltetrasulfanyl)prop-1-ene
• CHEBI:177763
• RMKCQUWJDRTEHE-UHFFFAOYSA-N
• NSC750226
• 4,5,6,7-Tetrathia-1,9-decadiene
• AKOS040755018
• FEMA NO. 3533, TETRASULFIDE
• NSC-750226
• 3-(prop-2-enyltetrasulanyl)prop-1-ene
• 3-prop-2-enyldisulfanyldisulfanylprop-1-ene
• Q27292795

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9677	96.77%
Caco-2	+	0.5622	56.22%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.3740	37.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9292	92.92%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9242	92.42%
P-glycoprotein inhibitior	-	0.9757	97.57%
P-glycoprotein substrate	-	0.9884	98.84%
CYP3A4 substrate	-	0.7325	73.25%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.7683	76.83%
CYP3A4 inhibition	-	0.9473	94.73%
CYP2C9 inhibition	-	0.7066	70.66%
CYP2C19 inhibition	-	0.6955	69.55%
CYP2D6 inhibition	-	0.9013	90.13%
CYP1A2 inhibition	-	0.6544	65.44%
CYP2C8 inhibition	-	0.9578	95.78%
CYP inhibitory promiscuity	-	0.5543	55.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7467	74.67%
Carcinogenicity (trinary)	Non-required	0.4282	42.82%
Eye corrosion	+	0.9345	93.45%
Eye irritation	+	0.9452	94.52%
Skin irritation	+	0.7522	75.22%
Skin corrosion	+	0.6059	60.59%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6608	66.08%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.5081	50.81%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.7252	72.52%
Acute Oral Toxicity (c)	II	0.7153	71.53%
Estrogen receptor binding	-	0.7613	76.13%
Androgen receptor binding	-	0.8957	89.57%
Thyroid receptor binding	-	0.6691	66.91%
Glucocorticoid receptor binding	-	0.6157	61.57%
Aromatase binding	-	0.7584	75.84%
PPAR gamma	+	0.5671	56.71%
Honey bee toxicity	-	0.5000	50.00%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9423	94.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	91.52%	83.82%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	86.51%	83.57%

Plants that contains it

• Allium sativum
• Aniba megaphylla
• Berberis integerrima
• Calocedrus decurrens
• Digitalis sceptrum
• Herbertus sakuraii
• Mansoa alliacea
• Nauclea latifolia
• Orthopappus angustifolius
• Scurrula parasitica

Cross-Links

• PubChem: 75552
• NPASS: NPC85637
• LOTUS: LTS0005396
• wikiData: Q27292795