Drug Information

Drug ID:  NPD869
Drug Name:  Zanamivir
Molecular Formula:  C12H20N4O7
Canonical SMILES:  OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1N=C(O)C)NC(=N)N)C(=O)O)O)O
Standard InCHI:  InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
Standard InCHIKey:  ARAIBEBZBOPLMB-UFGQHTETSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD869

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 0.6822 NPC245534
Remote Similarity 0.6538 NPC471261
Remote Similarity 0.6378 NPC147238
Remote Similarity 0.6357 NPC471256
Remote Similarity 0.6341 NPC469895
Remote Similarity 0.6281 NPC315170
Remote Similarity 0.625 NPC471263
Remote Similarity 0.624 NPC471259
Remote Similarity 0.622 NPC298484
Remote Similarity 0.616 NPC189854
Remote Similarity 0.616 NPC62845
Remote Similarity 0.616 NPC92874
Remote Similarity 0.616 NPC322449
Remote Similarity 0.616 NPC166242
Remote Similarity 0.6115 NPC313962
Remote Similarity 0.6111 NPC10897
Remote Similarity 0.6111 NPC325900
Remote Similarity 0.6107 NPC259586
Remote Similarity 0.608 NPC314413
Remote Similarity 0.608 NPC239705
Remote Similarity 0.608 NPC314398
Remote Similarity 0.6061 NPC470621
Remote Similarity 0.6061 NPC222481
Remote Similarity 0.6036 NPC474833
Remote Similarity 0.6029 NPC471262
Remote Similarity 0.6014 NPC315058
Remote Similarity 0.6 NPC471258
Remote Similarity 0.5984 NPC471257
Remote Similarity 0.5944 NPC318142
Remote Similarity 0.594 NPC313813
Remote Similarity 0.5924 NPC321485
Remote Similarity 0.5924 NPC319334
Remote Similarity 0.5924 NPC317377
Remote Similarity 0.5924 NPC322372
Remote Similarity 0.5924 NPC327517
Remote Similarity 0.5882 NPC314482
Remote Similarity 0.5859 NPC475918
Remote Similarity 0.5854 NPC175614
Remote Similarity 0.5797 NPC273185
Remote Similarity 0.5789 NPC241597
Remote Similarity 0.5781 NPC74035
Remote Similarity 0.5755 NPC325750
Remote Similarity 0.5755 NPC471255
Remote Similarity 0.575 NPC159369
Remote Similarity 0.575 NPC39290
Remote Similarity 0.5746 NPC472536
Remote Similarity 0.5746 NPC103391
Remote Similarity 0.5738 NPC216278
Remote Similarity 0.5724 NPC477519
Remote Similarity 0.5703 NPC471260
Remote Similarity 0.5695 NPC142761
Remote Similarity 0.5692 NPC467022
Remote Similarity 0.5659 NPC477000
Remote Similarity 0.5659 NPC477001
Remote Similarity 0.5646 NPC477400
Remote Similarity 0.5638 NPC25025
Remote Similarity 0.5634 NPC145149
Remote Similarity 0.563 NPC469423
Remote Similarity 0.562 NPC235625
Remote Similarity 0.5612 NPC314293
Remote Similarity 0.5603 NPC242077
Remote Similarity 0.5603 NPC36254

Drug Structure

External Identifiers

TTD   DAP000715
DrugBank   DB00558
ChEMBL   CHEMBL222813
IUPHAR/BPS  
PharmaGKB   PA164740891
KEGG Drug   D00902
PubChem CID   60855
ChEBI   50663
CAS Number  139110-80-8

Drug Properties

Molecular Weight  332.13
ALogP  -2.6475
MLogP  1.57
XLogP  -2.058
HDA  11
HBD  8
Rotatable Bonds  14
TPSA  201.71
RO5 Violation  2