Natural Product: NPC317406

Natural Product ID:  NPC317406
Common Name:   2-Methylsulfanylethanol
IUPAC Name:   2-methylsulfanylethanol
Synonyms:   2-Methylsulfanyl-Ethanol
Molecular Formula:   C3H8OS
Standard InCHIKey:  WBBPRCNXBQTYLF-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3
Canonical SMILES:  CSCCO
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1722 Individual Protein Choline acetylase Rattus norvegicus Ki = 40000000 nM 4032433
NPT3171 Cell Line V79 Cricetulus griseus IC50 = 69100 nM 15239662
NPT1314 Individual Protein Methionyl-tRNA synthetase Escherichia coli K-12 Inhibition = 3.2 % 9934462
NPT4543 Individual Protein Creatine transporter Rattus norvegicus Ki > 10000000 nM 15149650

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC317406 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.8462 Intermediate Similarity NPC261397
0.7826 Intermediate Similarity NPC85721
0.75 Intermediate Similarity NPC327718
0.6364 Remote Similarity NPC2724
0.6333 Remote Similarity NPC162547
0.625 Remote Similarity NPC311000
0.6 Remote Similarity NPC163707
0.5938 Remote Similarity NPC317060
0.5833 Remote Similarity NPC196982
0.5769 Remote Similarity NPC294703
0.5758 Remote Similarity NPC14778

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC317406 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.7308 Intermediate Similarity NPD8231 Approved
0.625 Remote Similarity NPD8223 Approved
0.6 Remote Similarity NPD8224 Approved

Structure

External Identifiers

PubChem CID   78925
ChEMBL   CHEMBL277871
ZINC  

Physicochemical Properties

Molecular Weight:  92.03
ALogP:  0.2558
MLogP:  1.57
XLogP:  0.537
# Rotatable Bonds:  4
Polar Surface Area:  45.53
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  5

Download Data

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Similar NPs/Drugs