Drug Information

Drug ID:  NPD9039
Drug Name:  Oxaliplatin
Molecular Formula:  C6H14N2.C2H2O4.Pt
Canonical SMILES:  [O-]C(=O)C(=O)[O-].N[C@@H]1CCCC[C@H]1N.[Pt+2]
Standard InCHI:  InChI=1S/C6H14N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;+2/p-2/t5-,6-;;/m1../s1
Standard InCHIKey:  ZROHGHOFXNOHSO-BNTLRKBRSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD9039

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
High Similarity 0.8929 NPC8576
Intermediate Similarity 0.75 NPC306277
Intermediate Similarity 0.7241 NPC125872
Remote Similarity 0.6944 NPC251559
Remote Similarity 0.6897 NPC318947
Remote Similarity 0.6786 NPC28081
Remote Similarity 0.6786 NPC309330
Remote Similarity 0.6364 NPC313882
Remote Similarity 0.6207 NPC27869
Remote Similarity 0.6176 NPC51659
Remote Similarity 0.6 NPC167301
Remote Similarity 0.6 NPC21157
Remote Similarity 0.5862 NPC309715
Remote Similarity 0.5833 NPC320889
Remote Similarity 0.5641 NPC74599
Remote Similarity 0.5625 NPC83032

Drug Structure

External Identifiers

TTD   DAP000062
DrugBank   DB00526
ChEMBL   CHEMBL414804
IUPHAR/BPS  
PharmaGKB   PA131285527
KEGG Drug   D01790
PubChem CID  
ChEBI   31941
CAS Number  61825-94-3

Drug Properties

Molecular Weight  114.12
ALogP  -2.7526
MLogP  1.9
XLogP  -0.046
HDA  2
HBD  2
Rotatable Bonds  2
TPSA  52.04
RO5 Violation  0