Dibenzyltetrasulfid

Details

• Internal ID: 20194d56-1101-4ec1-8025-6602f9a940f0
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: (benzyltetrasulfanyl)methylbenzene
• SMILES (Canonical): C1=CC=C(C=C1)CSSSSCC2=CC=CC=C2
• SMILES (Isomeric): C1=CC=C(C=C1)CSSSSCC2=CC=CC=C2
• InChI: InChI=1S/C14H14S4/c1-3-7-13(8-4-1)11-15-17-18-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2
• InChI Key: FLLHZLOYVPKTTJ-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄S₄
• Molecular Weight: 310.50 g/mol
• Exact Mass: 309.99783514 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 6.06
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• SCHEMBL1255779

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9817	98.17%
Caco-2	+	0.7723	77.23%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5791	57.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9514	95.14%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6044	60.44%
P-glycoprotein inhibitior	-	0.9205	92.05%
P-glycoprotein substrate	-	0.9621	96.21%
CYP3A4 substrate	-	0.7968	79.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6990	69.90%
CYP3A4 inhibition	-	0.8880	88.80%
CYP2C9 inhibition	+	0.6721	67.21%
CYP2C19 inhibition	+	0.7035	70.35%
CYP2D6 inhibition	-	0.8445	84.45%
CYP1A2 inhibition	+	0.6702	67.02%
CYP2C8 inhibition	-	0.8122	81.22%
CYP inhibitory promiscuity	+	0.8763	87.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5952	59.52%
Carcinogenicity (trinary)	Non-required	0.4566	45.66%
Eye corrosion	+	0.7493	74.93%
Eye irritation	+	0.8594	85.94%
Skin irritation	+	0.6135	61.35%
Skin corrosion	-	0.7163	71.63%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3978	39.78%
Micronuclear	-	0.6873	68.73%
Hepatotoxicity	+	0.6751	67.51%
skin sensitisation	+	0.5838	58.38%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.6151	61.51%
Acute Oral Toxicity (c)	II	0.4686	46.86%
Estrogen receptor binding	+	0.7426	74.26%
Androgen receptor binding	-	0.7294	72.94%
Thyroid receptor binding	-	0.6493	64.93%
Glucocorticoid receptor binding	-	0.7232	72.32%
Aromatase binding	-	0.6353	63.53%
PPAR gamma	+	0.6283	62.83%
Honey bee toxicity	-	0.8856	88.56%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7700	77.00%
Fish aquatic toxicity	+	0.9911	99.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	90.48%	90.17%
CHEMBL2581	P07339	Cathepsin D	89.36%	98.95%
CHEMBL3902	P09211	Glutathione S-transferase Pi	87.03%	93.81%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.10%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.42%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.24%	95.56%

Plants that contains it

• Petiveria alliacea

Cross-Links

• PubChem: 12416355
• LOTUS: LTS0199088
• wikiData: Q104166507