Dipropyl tetrasulfide

Details

• Internal ID: 19f64a64-5edc-4f5a-baab-d93c9b35421c
• Taxonomy: Organosulfur compounds > Sulfenyl compounds
• IUPAC Name: 1-(propyltetrasulfanyl)propane
• SMILES (Canonical): CCCSSSSCCC
• SMILES (Isomeric): CCCSSSSCCC
• InChI: InChI=1S/C6H14S4/c1-3-5-7-9-10-8-6-4-2/h3-6H2,1-2H3
• InChI Key: GJKGKILUTIBVOI-UHFFFAOYSA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄S₄
• Molecular Weight: 214.40 g/mol
• Exact Mass: 213.99783514 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.48
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• 52687-98-6
• Dipropyl tetrasulphide
• 1-(propyltetrasulfanyl)propane
• Tetrasulfide, dipropyl
• R5ZTZ4GX48
• EINECS 258-103-3
• dipropyltetrasulfane
• Dipropyl pertetrasulfide
• 1,4-Dipropyltetrasulfane
• UNII-R5ZTZ4GX48
• SCHEMBL112636
• TETRASULPHIDE, DIPROPYL
• CHEMBL2030130
• C6H14S4
• DTXSID70200656
• GJKGKILUTIBVOI-UHFFFAOYSA-N
• Q67879851

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9787	97.87%
Caco-2	+	0.7667	76.67%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Lysosomes	0.4728	47.28%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9417	94.17%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8896	88.96%
P-glycoprotein inhibitior	-	0.9523	95.23%
P-glycoprotein substrate	-	0.9611	96.11%
CYP3A4 substrate	-	0.7555	75.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7426	74.26%
CYP3A4 inhibition	-	0.9648	96.48%
CYP2C9 inhibition	-	0.7919	79.19%
CYP2C19 inhibition	-	0.7935	79.35%
CYP2D6 inhibition	-	0.8779	87.79%
CYP1A2 inhibition	-	0.7499	74.99%
CYP2C8 inhibition	-	0.9802	98.02%
CYP inhibitory promiscuity	-	0.7426	74.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6300	63.00%
Carcinogenicity (trinary)	Non-required	0.5264	52.64%
Eye corrosion	+	0.9429	94.29%
Eye irritation	+	0.9779	97.79%
Skin irritation	+	0.5440	54.40%
Skin corrosion	-	0.9056	90.56%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7176	71.76%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	+	0.5275	52.75%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.6393	63.93%
Acute Oral Toxicity (c)	III	0.5847	58.47%
Estrogen receptor binding	-	0.7287	72.87%
Androgen receptor binding	-	0.8822	88.22%
Thyroid receptor binding	-	0.5230	52.30%
Glucocorticoid receptor binding	-	0.8448	84.48%
Aromatase binding	-	0.8751	87.51%
PPAR gamma	-	0.8097	80.97%
Honey bee toxicity	-	0.9027	90.27%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8631	86.31%

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	89.48%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.99%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	82.45%	89.63%
CHEMBL226	P30542	Adenosine A1 receptor	81.08%	95.93%

Plants that contains it

• Allium ampeloprasum
• Allium cepa
• Allium sativum
• Azadirachta indica

Cross-Links

• PubChem: 104285
• NPASS: NPC239277
• LOTUS: LTS0150175
• wikiData: Q67879851