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Raphasatin

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 77a22f57-2f03-45ad-9e42-01d8e1690d31
Taxonomy Organosulfur compounds > Isothiocyanates
IUPAC Name (E)-4-isothiocyanato-1-methylsulfanylbut-1-ene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h3,5H,2,4H2,1H3/b5-3+
InChI Key RYSPJKHYSHFYEB-HWKANZROSA-N
Popularity 62 references in papers

Physical and Chemical Properties

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Molecular Formula C6H9NS2
Molecular Weight 159.30 g/mol
Exact Mass 159.01764164 g/mol
Topological Polar Surface Area (TPSA) 69.80 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.36
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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4-Methylthio-3-butenyl isothiocyanate
(E)-4-isothiocyanato-1-methylsulfanylbut-1-ene
SCHEMBL432818
RYSPJKHYSHFYEB-HWKANZROSA-N
DTXSID201272361
13028-50-7
(E)-4-Methylthio-3-butenyl isothiocyanate
(1E)-4-Isothiocyanato-1-(methylsulfanyl)-1-butene #

2D Structure

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2D Structure of Raphasatin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9501 95.01%
Caco-2 + 0.7618 76.18%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Lysosomes 0.5678 56.78%
OATP2B1 inhibitior - 0.8666 86.66%
OATP1B1 inhibitior + 0.9154 91.54%
OATP1B3 inhibitior + 0.9465 94.65%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.9607 96.07%
P-glycoprotein inhibitior - 0.9823 98.23%
P-glycoprotein substrate - 0.9381 93.81%
CYP3A4 substrate - 0.6255 62.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7157 71.57%
CYP3A4 inhibition - 0.9398 93.98%
CYP2C9 inhibition - 0.9013 90.13%
CYP2C19 inhibition - 0.7895 78.95%
CYP2D6 inhibition - 0.8769 87.69%
CYP1A2 inhibition - 0.5420 54.20%
CYP2C8 inhibition - 0.9202 92.02%
CYP inhibitory promiscuity - 0.6656 66.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.5924 59.24%
Eye corrosion + 0.8969 89.69%
Eye irritation + 0.8835 88.35%
Skin irritation + 0.7496 74.96%
Skin corrosion + 0.8883 88.83%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6229 62.29%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation + 0.5313 53.13%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity - 0.8333 83.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.7427 74.27%
Acute Oral Toxicity (c) II 0.5703 57.03%
Estrogen receptor binding - 0.7262 72.62%
Androgen receptor binding - 0.9221 92.21%
Thyroid receptor binding - 0.7233 72.33%
Glucocorticoid receptor binding - 0.7086 70.86%
Aromatase binding - 0.6860 68.60%
PPAR gamma - 0.7654 76.54%
Honey bee toxicity - 0.7076 70.76%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity - 0.7914 79.14%

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
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.99% 83.57%
CHEMBL230 P35354 Cyclooxygenase-2 87.96% 89.63%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.84% 89.34%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.59% 96.00%

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 5368086
LOTUS LTS0145942
wikiData Q105248109