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T1801 A

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 7a8461c6-22a0-45b4-8397-2509c1ad48e7
Taxonomy Benzenoids > Phenols > Benzenediols > Hydroquinones
IUPAC Name 2,3,5-tris(methylsulfanyl)benzene-1,4-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C9H12O2S3/c1-12-6-4-5(10)8(13-2)9(14-3)7(6)11/h4,10-11H,1-3H3
InChI Key PUTXYHAWWBIFFE-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C9H12O2S3
Molecular Weight 248.40 g/mol
Exact Mass 247.99994314 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.26
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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T1801 A
2,3,5-tris(methylsulfanyl)benzene-1,4-diol
2,3,5-Tris(methylthio)benzene-1,4-diol
1,4-Benzenediol, 2,3,5-tris(methylthio)-
starbld0008090
T 1801 A
SCHEMBL16431900
DTXSID70155399

2D Structure

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2D Structure of T1801 A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9932 99.32%
Caco-2 + 0.5647 56.47%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8155 81.55%
OATP2B1 inhibitior - 0.8629 86.29%
OATP1B1 inhibitior + 0.9025 90.25%
OATP1B3 inhibitior + 0.9551 95.51%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9355 93.55%
P-glycoprotein inhibitior - 0.9472 94.72%
P-glycoprotein substrate - 0.9569 95.69%
CYP3A4 substrate - 0.6623 66.23%
CYP2C9 substrate - 0.7828 78.28%
CYP2D6 substrate + 0.3451 34.51%
CYP3A4 inhibition - 0.8002 80.02%
CYP2C9 inhibition - 0.8746 87.46%
CYP2C19 inhibition - 0.8585 85.85%
CYP2D6 inhibition - 0.9309 93.09%
CYP1A2 inhibition - 0.6038 60.38%
CYP2C8 inhibition - 0.9138 91.38%
CYP inhibitory promiscuity + 0.6452 64.52%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6350 63.50%
Carcinogenicity (trinary) Non-required 0.6567 65.67%
Eye corrosion + 0.5903 59.03%
Eye irritation + 0.8905 89.05%
Skin irritation + 0.6317 63.17%
Skin corrosion + 0.5673 56.73%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6797 67.97%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation + 0.7150 71.50%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.7748 77.48%
Estrogen receptor binding - 0.5117 51.17%
Androgen receptor binding + 0.5859 58.59%
Thyroid receptor binding + 0.5625 56.25%
Glucocorticoid receptor binding - 0.7102 71.02%
Aromatase binding - 0.6952 69.52%
PPAR gamma - 0.5292 52.92%
Honey bee toxicity - 0.9112 91.12%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.8999 89.99%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.19% 91.11%
CHEMBL2581 P07339 Cathepsin D 85.59% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.24% 95.56%
CHEMBL4208 P20618 Proteasome component C5 80.76% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.08% 96.09%

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 195512
LOTUS LTS0241088
wikiData Q77520261