Drug Information

Drug ID:  NPD9386
Drug Name:  Erdosteine
Molecular Formula:  C8H11NO4S2
Canonical SMILES:  OC(=O)CSCC(=NC1CCSC1=O)O
Standard InCHI:  InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)
Standard InCHIKey:  QGFORSXNKQLDNO-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9386

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.7458 NPC321419
Intermediate Similarity 0.7308 NPC248970
Intermediate Similarity 0.7308 NPC306238
Remote Similarity 0.6786 NPC114990
Remote Similarity 0.6607 NPC193989
Remote Similarity 0.6607 NPC152451
Remote Similarity 0.6607 NPC170739
Remote Similarity 0.6545 NPC204364
Remote Similarity 0.6491 NPC319175
Remote Similarity 0.6491 NPC125736
Remote Similarity 0.6364 NPC198196
Remote Similarity 0.6364 NPC185755
Remote Similarity 0.6364 NPC213876
Remote Similarity 0.6333 NPC102815
Remote Similarity 0.6308 NPC289691
Remote Similarity 0.6271 NPC317815
Remote Similarity 0.6212 NPC325597
Remote Similarity 0.6212 NPC174304
Remote Similarity 0.6167 NPC145235
Remote Similarity 0.614 NPC227850
Remote Similarity 0.6129 NPC283786
Remote Similarity 0.6087 NPC126779
Remote Similarity 0.6071 NPC136476
Remote Similarity 0.6071 NPC49952
Remote Similarity 0.5942 NPC319046
Remote Similarity 0.5938 NPC473599
Remote Similarity 0.5873 NPC82239
Remote Similarity 0.5833 NPC322946
Remote Similarity 0.5806 NPC327831
Remote Similarity 0.5789 NPC297220
Remote Similarity 0.5789 NPC228932
Remote Similarity 0.5763 NPC328378
Remote Similarity 0.5738 NPC189178
Remote Similarity 0.5738 NPC263065
Remote Similarity 0.5667 NPC327239
Remote Similarity 0.5645 NPC321118
Remote Similarity 0.5645 NPC316889
Remote Similarity 0.5636 NPC254482
Remote Similarity 0.5636 NPC317691
Remote Similarity 0.5636 NPC110533
Remote Similarity 0.5636 NPC326808
Remote Similarity 0.5616 NPC315897
Remote Similarity 0.56 NPC260324
Remote Similarity 0.56 NPC14778

Drug Structure

External Identifiers

TTD   DIB008682
DrugBank   DB05057
ChEMBL   CHEMBL1697744
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI   135014
CAS Number  84611-23-4

Drug Properties

Molecular Weight  249.01
ALogP  -0.1008
MLogP  1.57
XLogP  -0.136
HDA  5
HBD  2
Rotatable Bonds  7
TPSA  137.56
RO5 Violation  0