Drug Information

Drug ID:  NPD9385
Drug Name:  
Molecular Formula:  C8H11NO4
Canonical SMILES:  OC(=O)[C@H]1[C@H]2[C@@H]1[C@](CC2)(N)C(=O)O
Standard InCHI:  InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1
Standard InCHIKey:  VTAARTQTOOYTES-RGDLXGNYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9385

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 0.7308 NPC188231
Intermediate Similarity 0.7308 NPC222327
Remote Similarity 0.6351 NPC155512
Remote Similarity 0.5875 NPC319279
Remote Similarity 0.5854 NPC302188
Remote Similarity 0.5825 NPC160066
Remote Similarity 0.5773 NPC69374
Remote Similarity 0.5773 NPC90476
Remote Similarity 0.5769 NPC183845
Remote Similarity 0.5769 NPC279661
Remote Similarity 0.5747 NPC15864
Remote Similarity 0.5658 NPC476469
Remote Similarity 0.5632 NPC474221
Remote Similarity 0.5632 NPC130459
Remote Similarity 0.5632 NPC478180

Drug Structure

External Identifiers

TTD   DCL000158
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   213056
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  185.07
ALogP  -1.4883
MLogP  1.79
XLogP  -3.39
HDA  5
HBD  3
Rotatable Bonds  5
TPSA  100.62
RO5 Violation  0