3-Propylsulfanyl-1-(3-propylsulfanylpentyldisulfanyl)pentane

Details

• Internal ID: e090362c-d701-4569-893d-120f98a82819
• Taxonomy: Organosulfur compounds > Organic disulfides > Dialkyldisulfides
• IUPAC Name: 3-propylsulfanyl-1-(3-propylsulfanylpentyldisulfanyl)pentane
• SMILES (Canonical): CCCSC(CC)CCSSCCC(CC)SCCC
• SMILES (Isomeric): CCCSC(CC)CCSSCCC(CC)SCCC
• InChI: InChI=1S/C16H34S4/c1-5-11-17-15(7-3)9-13-19-20-14-10-16(8-4)18-12-6-2/h15-16H,5-14H2,1-4H3
• InChI Key: AKIHQELRFPHRPZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₄S₄
• Molecular Weight: 354.70 g/mol
• Exact Mass: 354.15433578 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 6.99
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	+	0.8313	83.13%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.6179	61.79%
OATP2B1 inhibitior	-	0.8487	84.87%
OATP1B1 inhibitior	+	0.8948	89.48%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5795	57.95%
P-glycoprotein inhibitior	-	0.7276	72.76%
P-glycoprotein substrate	-	0.8519	85.19%
CYP3A4 substrate	-	0.6547	65.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7754	77.54%
CYP3A4 inhibition	-	0.8049	80.49%
CYP2C9 inhibition	-	0.7690	76.90%
CYP2C19 inhibition	-	0.7801	78.01%
CYP2D6 inhibition	-	0.8423	84.23%
CYP1A2 inhibition	-	0.6667	66.67%
CYP2C8 inhibition	-	0.9789	97.89%
CYP inhibitory promiscuity	-	0.6846	68.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5100	51.00%
Carcinogenicity (trinary)	Non-required	0.6166	61.66%
Eye corrosion	+	0.8785	87.85%
Eye irritation	+	0.5378	53.78%
Skin irritation	-	0.6388	63.88%
Skin corrosion	-	0.9083	90.83%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6984	69.84%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5433	54.33%
skin sensitisation	+	0.6538	65.38%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.8896	88.96%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.4541	45.41%
Acute Oral Toxicity (c)	III	0.6776	67.76%
Estrogen receptor binding	+	0.7593	75.93%
Androgen receptor binding	+	0.5338	53.38%
Thyroid receptor binding	+	0.7421	74.21%
Glucocorticoid receptor binding	-	0.5625	56.25%
Aromatase binding	-	0.7164	71.64%
PPAR gamma	+	0.7072	70.72%
Honey bee toxicity	-	0.9042	90.42%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9935	99.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.24%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.97%	96.09%
CHEMBL240	Q12809	HERG	89.09%	89.76%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	82.05%	95.34%
CHEMBL226	P30542	Adenosine A1 receptor	80.32%	95.93%

Plants that contains it

• Allium ampeloprasum

Cross-Links

• PubChem: 163192250
• LOTUS: LTS0016359
• wikiData: Q104913653