Cheirolin

Details

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Internal ID fe9c6021-51f4-4a27-9f2a-b27a9d0e72ab
Taxonomy Organosulfur compounds > Sulfonyls > Sulfones
IUPAC Name 1-isothiocyanato-3-methylsulfonylpropane
SMILES (Canonical) CS(=O)(=O)CCCN=C=S
SMILES (Isomeric) CS(=O)(=O)CCCN=C=S
InChI InChI=1S/C5H9NO2S2/c1-10(7,8)4-2-3-6-5-9/h2-4H2,1H3
InChI Key ZSJGCHNCYSHQEU-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C5H9NO2S2
Molecular Weight 179.30 g/mol
Exact Mass 179.00747088 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.52
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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505-34-0
Cheiroline
3-(Methylsulphonyl)propylisothiocyanate
1-Isothiocyanato-3-(methylsulfonyl)propane
1-isothiocyanato-3-methylsulfonylpropane
BRN 1768925
Propane, 1-isothiocyanato-3-(methylsulfonyl)-
8DA547512J
ISOTHIOCYANIC ACID, 3-(METHYLSULFONYL)PROPYL ESTER
UNII-8DA547512J
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Cheirolin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8083 80.83%
Caco-2 + 0.8035 80.35%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.8571 85.71%
Subcellular localzation Lysosomes 0.3961 39.61%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.9427 94.27%
OATP1B3 inhibitior + 0.9472 94.72%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.8967 89.67%
P-glycoprotein inhibitior - 0.9831 98.31%
P-glycoprotein substrate - 0.9361 93.61%
CYP3A4 substrate - 0.6257 62.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7461 74.61%
CYP3A4 inhibition - 0.9837 98.37%
CYP2C9 inhibition - 0.8478 84.78%
CYP2C19 inhibition - 0.7613 76.13%
CYP2D6 inhibition - 0.9022 90.22%
CYP1A2 inhibition - 0.7232 72.32%
CYP2C8 inhibition - 0.9690 96.90%
CYP inhibitory promiscuity - 0.9441 94.41%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.6105 61.05%
Carcinogenicity (trinary) Non-required 0.6710 67.10%
Eye corrosion - 0.7811 78.11%
Eye irritation + 0.7786 77.86%
Skin irritation - 0.6352 63.52%
Skin corrosion - 0.6476 64.76%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7156 71.56%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.7605 76.05%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity - 0.6889 68.89%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.7607 76.07%
Acute Oral Toxicity (c) III 0.5509 55.09%
Estrogen receptor binding - 0.7069 70.69%
Androgen receptor binding - 0.9371 93.71%
Thyroid receptor binding - 0.6275 62.75%
Glucocorticoid receptor binding - 0.8719 87.19%
Aromatase binding - 0.8074 80.74%
PPAR gamma - 0.7532 75.32%
Honey bee toxicity - 0.7677 76.77%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity - 0.8503 85.03%

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
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.73% 96.00%
CHEMBL2581 P07339 Cathepsin D 87.43% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 84.43% 83.57%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.65% 80.78%
CHEMBL3401 O75469 Pregnane X receptor 81.80% 94.73%
CHEMBL1952 P04818 Thymidylate synthase 81.66% 93.53%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.24% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.17% 95.56%

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.
Erysimum cuspidatum
Neslia paniculata

Cross-Links

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PubChem 10454
LOTUS LTS0065830
wikiData Q27270219