Drug Information

Drug ID:  NPD723
Drug Name:  Censavudine; OBP-601
Molecular Formula:  C12H12N2O4
Canonical SMILES:  OC[C@]1(C#C)C=C[C@@H](O1)n1cc(C)c(nc1=O)O
Standard InCHI:  InChI=1S/C12H12N2O4/c1-3-12(7-15)5-4-9(18-12)14-6-8(2)10(16)13-11(14)17/h1,4-6,9,15H,7H2,2H3,(H,13,16,17)/t9-,12+/m1/s1
Standard InCHIKey:  OSYWBJSVKUFFSU-SKDRFNHKSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD723

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 0.6632 NPC112842
Remote Similarity 0.6632 NPC71339
Remote Similarity 0.6429 NPC163352
Remote Similarity 0.6429 NPC210456
Remote Similarity 0.63 NPC171116
Remote Similarity 0.6186 NPC106780
Remote Similarity 0.6176 NPC327344
Remote Similarity 0.6058 NPC318166
Remote Similarity 0.6058 NPC324516
Remote Similarity 0.6 NPC89051
Remote Similarity 0.6 NPC478024
Remote Similarity 0.6 NPC43246
Remote Similarity 0.5769 NPC324390
Remote Similarity 0.573 NPC253468
Remote Similarity 0.573 NPC235311
Remote Similarity 0.5714 NPC322594
Remote Similarity 0.5714 NPC320249
Remote Similarity 0.5607 NPC17892
Remote Similarity 0.5607 NPC36985

Drug Structure

External Identifiers

TTD   DIB009297
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  248.08
ALogP  0.0262
MLogP  2.12
XLogP  -0.262
HDA  6
HBD  2
Rotatable Bonds  5
TPSA  82.36
RO5 Violation  0