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3-Methylbutylthioacetat

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 ab5974b1-d493-4e36-81d6-62ed5bd95bba
Taxonomy Organic acids and derivatives > Thiocarboxylic acids and derivatives > Thioesters
IUPAC Name O-(3-methylbutyl) ethanethioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H14OS/c1-6(2)4-5-8-7(3)9/h6H,4-5H2,1-3H3
InChI Key STHVPZIVPGVRFV-UHFFFAOYSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C7H14OS
Molecular Weight 146.25 g/mol
Exact Mass 146.07653624 g/mol
Topological Polar Surface Area (TPSA) 41.30 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.40
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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SCHEMBL27467621

2D Structure

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2D Structure of 3-Methylbutylthioacetat

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9931 99.31%
Caco-2 + 0.8246 82.46%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Lysosomes 0.4595 45.95%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.9557 95.57%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9222 92.22%
P-glycoprotein inhibitior - 0.9887 98.87%
P-glycoprotein substrate - 0.9448 94.48%
CYP3A4 substrate - 0.6451 64.51%
CYP2C9 substrate + 0.6120 61.20%
CYP2D6 substrate - 0.8543 85.43%
CYP3A4 inhibition - 0.9418 94.18%
CYP2C9 inhibition - 0.8663 86.63%
CYP2C19 inhibition - 0.8573 85.73%
CYP2D6 inhibition - 0.9448 94.48%
CYP1A2 inhibition - 0.7263 72.63%
CYP2C8 inhibition - 0.9923 99.23%
CYP inhibitory promiscuity - 0.8250 82.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.5905 59.05%
Eye corrosion + 0.8083 80.83%
Eye irritation + 0.9803 98.03%
Skin irritation + 0.6200 62.00%
Skin corrosion - 0.9651 96.51%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7379 73.79%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation + 0.9282 92.82%
Respiratory toxicity - 0.9222 92.22%
Reproductive toxicity - 0.9111 91.11%
Mitochondrial toxicity - 0.9125 91.25%
Nephrotoxicity + 0.4903 49.03%
Acute Oral Toxicity (c) III 0.7810 78.10%
Estrogen receptor binding - 0.9174 91.74%
Androgen receptor binding - 0.8704 87.04%
Thyroid receptor binding - 0.8376 83.76%
Glucocorticoid receptor binding - 0.8883 88.83%
Aromatase binding - 0.9208 92.08%
PPAR gamma - 0.8744 87.44%
Honey bee toxicity - 0.9282 92.82%
Biodegradation + 0.8750 87.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7224 72.24%

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 93.67% 96.09%
CHEMBL2885 P07451 Carbonic anhydrase III 88.04% 87.45%
CHEMBL2581 P07339 Cathepsin D 87.01% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.95% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.86% 94.45%
CHEMBL1907 P15144 Aminopeptidase N 82.55% 93.31%
CHEMBL3837 P07711 Cathepsin L 81.62% 96.61%

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 129866589
LOTUS LTS0152473
wikiData Q105260267