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T1801 D

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 7695e35a-a220-42d7-a094-1209cda3a8d6
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
IUPAC Name 2,3,5,6-tetrakis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H12O2S4/c1-13-7-5(11)9(15-3)10(16-4)6(12)8(7)14-2/h1-4H3
InChI Key BVQQZWJFNMQQQT-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C10H12O2S4
Molecular Weight 292.50 g/mol
Exact Mass 291.97201432 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.01
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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129095-79-0
2,3,5,6-tetrakis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione
2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrakis(methylthio)-
T 1801 D
SCHEMBL9517353
DTXSID50156061
BVQQZWJFNMQQQT-UHFFFAOYSA-N
2,3,5,6-Tetrakis(methylthio)-2,5-cyclohexadiene-1,4-dione

2D Structure

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2D Structure of T1801 D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9941 99.41%
Caco-2 + 0.5412 54.12%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.7714 77.14%
Subcellular localzation Mitochondria 0.7145 71.45%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.9703 97.03%
OATP1B3 inhibitior + 0.9641 96.41%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8926 89.26%
P-glycoprotein inhibitior - 0.8541 85.41%
P-glycoprotein substrate - 0.9906 99.06%
CYP3A4 substrate - 0.7506 75.06%
CYP2C9 substrate - 0.8080 80.80%
CYP2D6 substrate - 0.7978 79.78%
CYP3A4 inhibition - 0.8048 80.48%
CYP2C9 inhibition - 0.7551 75.51%
CYP2C19 inhibition - 0.6994 69.94%
CYP2D6 inhibition - 0.8726 87.26%
CYP1A2 inhibition - 0.6495 64.95%
CYP2C8 inhibition - 0.9965 99.65%
CYP inhibitory promiscuity - 0.5388 53.88%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6091 60.91%
Carcinogenicity (trinary) Non-required 0.6186 61.86%
Eye corrosion - 0.6704 67.04%
Eye irritation + 0.7698 76.98%
Skin irritation + 0.5676 56.76%
Skin corrosion - 0.8856 88.56%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5236 52.36%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.8430 84.30%
skin sensitisation + 0.7584 75.84%
Respiratory toxicity - 0.8222 82.22%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity - 0.8125 81.25%
Nephrotoxicity + 0.8596 85.96%
Acute Oral Toxicity (c) II 0.6266 62.66%
Estrogen receptor binding - 0.6969 69.69%
Androgen receptor binding - 0.5599 55.99%
Thyroid receptor binding - 0.5898 58.98%
Glucocorticoid receptor binding - 0.8438 84.38%
Aromatase binding - 0.7468 74.68%
PPAR gamma - 0.7162 71.62%
Honey bee toxicity - 0.8098 80.98%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8846 88.46%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.85% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.84% 98.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 131062
LOTUS LTS0231266
wikiData Q77310460