1-Ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane

Details

• Internal ID: 6a8d5718-aa0f-4cfa-b105-ac7024a41e65
• Taxonomy: Organosulfur compounds > Organic disulfides > Dialkyldisulfides
• IUPAC Name: 1-ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane
• SMILES (Canonical): CCCCCC(SCC)SSC(CCCCC)SCC
• SMILES (Isomeric): CCCCCC(SCC)SSC(CCCCC)SCC
• InChI: InChI=1S/C16H34S4/c1-5-9-11-13-15(17-7-3)19-20-16(18-8-4)14-12-10-6-2/h15-16H,5-14H2,1-4H3
• InChI Key: UMFIWSICSZAJPU-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: 7.90
• Atomic LogP (AlogP): 7.69
• 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	+	0.7758	77.58%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.6179	61.79%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.9336	93.36%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5941	59.41%
P-glycoprotein inhibitior	-	0.7977	79.77%
P-glycoprotein substrate	-	0.8244	82.44%
CYP3A4 substrate	-	0.6211	62.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7866	78.66%
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	-	0.9429	94.29%
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	+	0.5315	53.15%
Skin irritation	-	0.6388	63.88%
Skin corrosion	-	0.9083	90.83%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6304	63.04%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6777	67.77%
skin sensitisation	+	0.6538	65.38%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.8896	88.96%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.6355	63.55%
Acute Oral Toxicity (c)	III	0.6776	67.76%
Estrogen receptor binding	+	0.6704	67.04%
Androgen receptor binding	-	0.7022	70.22%
Thyroid receptor binding	+	0.6918	69.18%
Glucocorticoid receptor binding	-	0.6620	66.20%
Aromatase binding	-	0.6711	67.11%
PPAR gamma	-	0.5563	55.63%
Honey bee toxicity	-	0.9402	94.02%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5604	56.04%
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	93.40%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.08%	92.86%
CHEMBL1907	P15144	Aminopeptidase N	91.11%	93.31%
CHEMBL230	P35354	Cyclooxygenase-2	91.09%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.51%	97.29%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.03%	91.81%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.69%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.85%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.70%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.15%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.14%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.85%	93.56%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.25%	96.00%

Plants that contains it

• Allium ampeloprasum

Cross-Links

• PubChem: 163195823
• LOTUS: LTS0028297
• wikiData: Q105275530