Drug Information

Drug ID:  NPD1808
Drug Name:  Valomaciclovir
Molecular Formula:  C15H24N6O4
Canonical SMILES:  OC[C@@H](Cn1cnc2c1[nH]c(=N)nc2O)CCOC(=O)[C@H](C(C)C)N
Standard InCHI:  InChI=1S/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23)/t9-,10+/m1/s1
Standard InCHIKey:  ATSZELKUSAREPW-ZJUUUORDSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1808

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 0.773 NPC61198
Intermediate Similarity 0.7669 NPC327579
Intermediate Similarity 0.766 NPC262926
Intermediate Similarity 0.7465 NPC319221
Intermediate Similarity 0.7424 NPC313547
Intermediate Similarity 0.7394 NPC324009
Intermediate Similarity 0.7383 NPC64705
Intermediate Similarity 0.7383 NPC232408
Intermediate Similarity 0.7365 NPC211820
Intermediate Similarity 0.7365 NPC251233
Intermediate Similarity 0.7347 NPC186619
Intermediate Similarity 0.7315 NPC274384
Intermediate Similarity 0.7315 NPC177169
Intermediate Similarity 0.7315 NPC317746
Intermediate Similarity 0.7315 NPC89147
Intermediate Similarity 0.7248 NPC318590
Intermediate Similarity 0.7241 NPC320818
Intermediate Similarity 0.7218 NPC41958
Intermediate Similarity 0.7154 NPC119133
Intermediate Similarity 0.7132 NPC59314
Intermediate Similarity 0.7027 NPC30326
Remote Similarity 0.6954 NPC74306
Remote Similarity 0.6954 NPC315642
Remote Similarity 0.6933 NPC325906
Remote Similarity 0.6899 NPC293163
Remote Similarity 0.6871 NPC324484
Remote Similarity 0.687 NPC10466
Remote Similarity 0.6772 NPC321052
Remote Similarity 0.6755 NPC129756
Remote Similarity 0.6748 NPC14590
Remote Similarity 0.6747 NPC290959
Remote Similarity 0.6689 NPC33996
Remote Similarity 0.6645 NPC210947
Remote Similarity 0.6619 NPC63433
Remote Similarity 0.6605 NPC239737
Remote Similarity 0.6575 NPC144223
Remote Similarity 0.6561 NPC309832
Remote Similarity 0.6554 NPC246193
Remote Similarity 0.6552 NPC180493
Remote Similarity 0.6513 NPC470141
Remote Similarity 0.6497 NPC189068
Remote Similarity 0.6494 NPC317821
Remote Similarity 0.6489 NPC320256
Remote Similarity 0.6483 NPC109322
Remote Similarity 0.6456 NPC219313
Remote Similarity 0.6438 NPC326694
Remote Similarity 0.6433 NPC107374
Remote Similarity 0.6433 NPC21448
Remote Similarity 0.6433 NPC156461
Remote Similarity 0.6429 NPC470139
Remote Similarity 0.6395 NPC313897
Remote Similarity 0.6392 NPC164665
Remote Similarity 0.6387 NPC185903
Remote Similarity 0.6387 NPC286696
Remote Similarity 0.6382 NPC126634
Remote Similarity 0.6364 NPC195140
Remote Similarity 0.6358 NPC57279
Remote Similarity 0.6352 NPC269827
Remote Similarity 0.634 NPC470140
Remote Similarity 0.6335 NPC150853
Remote Similarity 0.6327 NPC15566
Remote Similarity 0.6306 NPC8590
Remote Similarity 0.6306 NPC229974
Remote Similarity 0.6294 NPC278549
Remote Similarity 0.6258 NPC328479
Remote Similarity 0.6214 NPC47936
Remote Similarity 0.6205 NPC313754
Remote Similarity 0.6205 NPC54320
Remote Similarity 0.6205 NPC311197
Remote Similarity 0.6196 NPC211025
Remote Similarity 0.6196 NPC85689
Remote Similarity 0.6196 NPC185991
Remote Similarity 0.6194 NPC18223
Remote Similarity 0.6194 NPC237812
Remote Similarity 0.6188 NPC327477
Remote Similarity 0.6184 NPC470138
Remote Similarity 0.6182 NPC174802
Remote Similarity 0.6181 NPC240084
Remote Similarity 0.6178 NPC161659
Remote Similarity 0.6178 NPC209525
Remote Similarity 0.6173 NPC136349
Remote Similarity 0.6159 NPC473646
Remote Similarity 0.6159 NPC321814
Remote Similarity 0.6159 NPC472816
Remote Similarity 0.6145 NPC24589
Remote Similarity 0.6145 NPC52238
Remote Similarity 0.6133 NPC78941
Remote Similarity 0.6133 NPC282458
Remote Similarity 0.6121 NPC302778
Remote Similarity 0.6121 NPC164952
Remote Similarity 0.6121 NPC130586
Remote Similarity 0.6121 NPC212551
Remote Similarity 0.6108 NPC93365
Remote Similarity 0.6108 NPC226245
Remote Similarity 0.6101 NPC314152
Remote Similarity 0.6078 NPC235501
Remote Similarity 0.6078 NPC25465
Remote Similarity 0.6058 NPC476561
Remote Similarity 0.6048 NPC224076
Remote Similarity 0.6025 NPC174020
Remote Similarity 0.6023 NPC323091
Remote Similarity 0.6014 NPC470142
Remote Similarity 0.6012 NPC121222
Remote Similarity 0.6012 NPC316618
Remote Similarity 0.6 NPC161224
Remote Similarity 0.5989 NPC189261
Remote Similarity 0.5988 NPC60537
Remote Similarity 0.5972 NPC327613
Remote Similarity 0.5971 NPC476099
Remote Similarity 0.5964 NPC207633
Remote Similarity 0.5957 NPC75131
Remote Similarity 0.5956 NPC313514
Remote Similarity 0.5954 NPC261595
Remote Similarity 0.5938 NPC157821
Remote Similarity 0.5921 NPC180462
Remote Similarity 0.592 NPC321458
Remote Similarity 0.592 NPC324033
Remote Similarity 0.5914 NPC313504
Remote Similarity 0.5909 NPC287876
Remote Similarity 0.5909 NPC104011
Remote Similarity 0.5896 NPC51000
Remote Similarity 0.5894 NPC248007
Remote Similarity 0.5885 NPC5802
Remote Similarity 0.5878 NPC252603
Remote Similarity 0.5862 NPC199790
Remote Similarity 0.5844 NPC14330
Remote Similarity 0.5833 NPC276373
Remote Similarity 0.5822 NPC148385
Remote Similarity 0.5793 NPC256849
Remote Similarity 0.5745 NPC476562
Remote Similarity 0.5722 NPC164845
Remote Similarity 0.5705 NPC243319
Remote Similarity 0.5695 NPC139776
Remote Similarity 0.5685 NPC303899
Remote Similarity 0.5679 NPC167285
Remote Similarity 0.5679 NPC76544
Remote Similarity 0.5679 NPC226184
Remote Similarity 0.5667 NPC326529
Remote Similarity 0.5635 NPC319100
Remote Similarity 0.5635 NPC324198
Remote Similarity 0.5614 NPC469975
Remote Similarity 0.5603 NPC273327
Remote Similarity 0.56 NPC158847

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  352.19
ALogP  -2.1176
MLogP  2.01
XLogP  -0.27
HDA  10
HBD  5
Rotatable Bonds  14
TPSA  158.84
RO5 Violation  0