Drug Information

Drug ID:  NPD280
Drug Name:  Telbivudine
Molecular Formula:  C10H14N2O5
Canonical SMILES:  OC[C@@H]1O[C@@H](C[C@H]1O)n1cc(C)c(nc1=O)O
Standard InCHI:  "InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1"
Standard InCHIKey:  IQFYYKKMVGJFEH-CSMHCCOUSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD280

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
High Similarity 1.0 NPC71339
Remote Similarity 0.6786 NPC327344
Remote Similarity 0.6731 NPC117529
Remote Similarity 0.6667 NPC163352
Remote Similarity 0.6667 NPC210456
Remote Similarity 0.625 NPC171116
Remote Similarity 0.6154 NPC106780
Remote Similarity 0.614 NPC478793
Remote Similarity 0.6111 NPC478862
Remote Similarity 0.5938 NPC318166
Remote Similarity 0.5556 NPC538001
Remote Similarity 0.5556 NPC604300
Remote Similarity 0.5273 NPC604455
Remote Similarity 0.5273 NPC611237
Remote Similarity 0.5172 NPC494980
Remote Similarity 0.5172 NPC560680

Drug Structure

External Identifiers

TTD   DAP000698
DrugBank   DB01265
ChEMBL   CHEMBL374731
IUPHAR/BPS  
PharmaGKB   PA164760861
KEGG Drug  
PubChem CID   159269
ChEBI   63624
CAS Number  3424-98-4

Drug Properties

Molecular Weight  242.09
ALogP  -1.7707
MLogP  1.79
XLogP  -1
HDA  7
HBD  3
Rotatable Bonds  6
TPSA  102.59
RO5 Violation  0