[(Benzyltrisulfanyl)methyltrisulfanyl]methylbenzene

Details

• Internal ID: 5c8a28ab-cc73-4d85-a255-911234065114
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: [(benzyltrisulfanyl)methyltrisulfanyl]methylbenzene
• SMILES (Canonical): C1=CC=C(C=C1)CSSSCSSSCC2=CC=CC=C2
• SMILES (Isomeric): C1=CC=C(C=C1)CSSSCSSSCC2=CC=CC=C2
• InChI: InChI=1S/C15H16S6/c1-3-7-14(8-4-1)11-16-20-18-13-19-21-17-12-15-9-5-2-6-10-15/h1-10H,11-13H2
• InChI Key: USUTWOHYZKLVGQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆S₆
• Molecular Weight: 388.70 g/mol
• Exact Mass: 387.95762755 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 7.40
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9825	98.25%
Caco-2	+	0.6659	66.59%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5793	57.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9415	94.15%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.4495	44.95%
P-glycoprotein inhibitior	-	0.7966	79.66%
P-glycoprotein substrate	-	0.9376	93.76%
CYP3A4 substrate	-	0.7418	74.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7396	73.96%
CYP3A4 inhibition	-	0.8248	82.48%
CYP2C9 inhibition	+	0.5892	58.92%
CYP2C19 inhibition	+	0.6476	64.76%
CYP2D6 inhibition	-	0.8322	83.22%
CYP1A2 inhibition	+	0.5429	54.29%
CYP2C8 inhibition	-	0.7325	73.25%
CYP inhibitory promiscuity	+	0.8441	84.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5752	57.52%
Carcinogenicity (trinary)	Non-required	0.4814	48.14%
Eye corrosion	+	0.5725	57.25%
Eye irritation	+	0.7834	78.34%
Skin irritation	+	0.5243	52.43%
Skin corrosion	-	0.7580	75.80%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4560	45.60%
Micronuclear	-	0.6941	69.41%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	+	0.4730	47.30%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6559	65.59%
Acute Oral Toxicity (c)	III	0.4848	48.48%
Estrogen receptor binding	+	0.7129	71.29%
Androgen receptor binding	-	0.6612	66.12%
Thyroid receptor binding	+	0.5280	52.80%
Glucocorticoid receptor binding	-	0.6828	68.28%
Aromatase binding	-	0.6994	69.94%
PPAR gamma	+	0.7821	78.21%
Honey bee toxicity	-	0.8694	86.94%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9946	99.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	89.38%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	88.92%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.21%	94.62%
CHEMBL3902	P09211	Glutathione S-transferase Pi	86.73%	93.81%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.00%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.75%	96.09%

Plants that contains it

• Petiveria alliacea

Cross-Links

• PubChem: 11079641
• LOTUS: LTS0020420
• wikiData: Q104198858