5-Methyl-1,2,3,4-tetrathiane

Details

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Internal ID 51bcfb4e-877e-499f-b1aa-3e2a70984162
Taxonomy Organoheterocyclic compounds > Tetrathianes
IUPAC Name 5-methyltetrathiane
SMILES (Canonical) CC1CSSSS1
SMILES (Isomeric) CC1CSSSS1
InChI InChI=1S/C3H6S4/c1-3-2-4-6-7-5-3/h3H,2H2,1H3
InChI Key MUHSSCIXCFPQHS-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C3H6S4
Molecular Weight 170.30 g/mol
Exact Mass 169.93523489 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 3.07
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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methyl-1,2,3,4-tetrathiane
1,2,3,4-Tetrathiane, 5-methyl-
116664-30-3
SCHEMBL1953341
DTXSID80415759
MUHSSCIXCFPQHS-UHFFFAOYSA-N
5-Methyl-1,2,3,4-tetrathiacyclohexane

2D Structure

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2D Structure of 5-Methyl-1,2,3,4-tetrathiane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9817 98.17%
Caco-2 - 0.6001 60.01%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.7714 77.14%
Subcellular localzation Mitochondria 0.5669 56.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9654 96.54%
OATP1B3 inhibitior + 0.9504 95.04%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9595 95.95%
P-glycoprotein inhibitior - 0.9819 98.19%
P-glycoprotein substrate - 0.9493 94.93%
CYP3A4 substrate - 0.6654 66.54%
CYP2C9 substrate - 0.6106 61.06%
CYP2D6 substrate - 0.8068 80.68%
CYP3A4 inhibition - 0.9077 90.77%
CYP2C9 inhibition - 0.6644 66.44%
CYP2C19 inhibition - 0.6701 67.01%
CYP2D6 inhibition - 0.8069 80.69%
CYP1A2 inhibition - 0.5322 53.22%
CYP2C8 inhibition - 0.9818 98.18%
CYP inhibitory promiscuity - 0.7250 72.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6019 60.19%
Carcinogenicity (trinary) Non-required 0.5820 58.20%
Eye corrosion + 0.6197 61.97%
Eye irritation + 0.9170 91.70%
Skin irritation + 0.5899 58.99%
Skin corrosion - 0.5984 59.84%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7750 77.50%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.6427 64.27%
skin sensitisation - 0.5453 54.53%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.4654 46.54%
Acute Oral Toxicity (c) II 0.4736 47.36%
Estrogen receptor binding - 0.8868 88.68%
Androgen receptor binding - 0.8721 87.21%
Thyroid receptor binding - 0.8020 80.20%
Glucocorticoid receptor binding - 0.9201 92.01%
Aromatase binding - 0.8920 89.20%
PPAR gamma - 0.8920 89.20%
Honey bee toxicity - 0.8883 88.83%
Biodegradation + 0.6750 67.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8537 85.37%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.00% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.93% 97.25%

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.
Allium macrostemon
Stephania tetrandra

Cross-Links

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PubChem 5319787
NPASS NPC204840