Drug Information

Drug ID:  NPD8600
Drug Name:  Cysteamine Bitartrate
Molecular Formula:  C4H6O6.C2H7NS
Canonical SMILES:  OC(C(C(=O)O)O)C(=O)O.NCCS
Standard InCHI:  "InChI=1S/C4H6O6.C2H7NS/c5-1(3(7)8)2(6)4(9)10;3-1-2-4/h1-2,5-6H,(H,7,8)(H,9,10);4H,1-3H2"
Standard InCHIKey:  NSKJTUFFDRENDM-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8600

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.7222 NPC100742
Intermediate Similarity 0.7222 NPC97444
Intermediate Similarity 0.7222 NPC24751
Intermediate Similarity 0.7222 NPC600047
Remote Similarity 0.6 NPC88579
Remote Similarity 0.6 NPC216980
Remote Similarity 0.6 NPC319132
Remote Similarity 0.6 NPC3525
Remote Similarity 0.5789 NPC307739
Remote Similarity 0.5789 NPC76217
Remote Similarity 0.5789 NPC178595
Remote Similarity 0.5789 NPC607709
Remote Similarity 0.5789 NPC609616
Remote Similarity 0.5789 NPC611841
Remote Similarity 0.5652 NPC43169
Remote Similarity 0.5652 NPC327895
Remote Similarity 0.5652 NPC112224
Remote Similarity 0.5652 NPC602393
Remote Similarity 0.5652 NPC604906
Remote Similarity 0.5652 NPC609420
Remote Similarity 0.5455 NPC226265
Remote Similarity 0.5455 NPC219143
Remote Similarity 0.5455 NPC317120
Remote Similarity 0.5455 NPC254482
Remote Similarity 0.5455 NPC110533
Remote Similarity 0.5455 NPC107645
Remote Similarity 0.5455 NPC599894
Remote Similarity 0.5455 NPC611396
Remote Similarity 0.5455 NPC611872
Remote Similarity 0.5217 NPC35661
Remote Similarity 0.5217 NPC324626
Remote Similarity 0.5217 NPC89161
Remote Similarity 0.5217 NPC317691
Remote Similarity 0.5217 NPC499658
Remote Similarity 0.5217 NPC557693
Remote Similarity 0.52 NPC13243

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  150.02
ALogP  -1.7144
MLogP  1.24
XLogP  -2.238
HDA  6
HBD  4
Rotatable Bonds  7
TPSA  115.06
RO5 Violation  0