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 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
Remote Similarity 0.5263 NPC163352
Remote Similarity 0.5263 NPC210456

Drug Structure

External Identifiers

TTD   DIB009297
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
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