Drug Information

Drug ID:  NPD9424
Drug Name:  
Molecular Formula:  C8H14N2O2.C3H4O4.Pt
Canonical SMILES:  [O-]C(=O)CC(=O)[O-].[N]C[C@H]1OC(O[C@@H]1C[N])C(C)C.[Pt+2]
Standard InCHI:  InChI=1S/C8H14N2O2.C3H4O4.Pt/c1-5(2)8-11-6(3-9)7(4-10)12-8;4-2(5)1-3(6)7;/h5-8H,3-4H2,1-2H3;1H2,(H,4,5)(H,6,7);/q;;+2/p-2/t6-,7-;;/m1../s1
Standard InCHIKey:  BUWITEWCBHCUBX-GPJOBVNKSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9424

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
Remote Similarity 0.5769 NPC473991
Remote Similarity 0.5758 NPC17455

Drug Structure

External Identifiers

TTD   DIB007918
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  174.14
ALogP  -1.1805
MLogP  1.9
XLogP  -0.606
HDA  4
HBD  2
Rotatable Bonds  7
TPSA  70.5
RO5 Violation  0