Drug Information

Drug ID:  NPD1121
Drug Name:  Valacyclovir
Molecular Formula:  C13H20N6O4
Canonical SMILES:  CC([C@@H](C(=O)OCCOCn1cnc2c1[nH]c(=N)nc2O)N)C
Standard InCHI:  InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
Standard InCHIKey:  HDOVUKNUBWVHOX-QMMMGPOBSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD1121

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 0.8062 NPC327579
Intermediate Similarity 0.7643 NPC262926
Intermediate Similarity 0.7589 NPC61198
Intermediate Similarity 0.7376 NPC324009
Intermediate Similarity 0.7329 NPC186619
Intermediate Similarity 0.7328 NPC41958
Intermediate Similarity 0.7324 NPC319221
Intermediate Similarity 0.7297 NPC317746
Intermediate Similarity 0.7273 NPC313547
Intermediate Similarity 0.7266 NPC119133
Intermediate Similarity 0.7248 NPC232408
Intermediate Similarity 0.7248 NPC64705
Intermediate Similarity 0.7244 NPC59314
Intermediate Similarity 0.723 NPC211820
Intermediate Similarity 0.723 NPC318590
Intermediate Similarity 0.723 NPC251233
Intermediate Similarity 0.7181 NPC89147
Intermediate Similarity 0.7181 NPC274384
Intermediate Similarity 0.7181 NPC177169
Intermediate Similarity 0.7103 NPC320818
Intermediate Similarity 0.7008 NPC293163
Remote Similarity 0.6977 NPC10466
Remote Similarity 0.6933 NPC315642
Remote Similarity 0.6933 NPC74306
Remote Similarity 0.6914 NPC325906
Remote Similarity 0.6892 NPC30326
Remote Similarity 0.6852 NPC324484
Remote Similarity 0.6727 NPC290959
Remote Similarity 0.6646 NPC321052
Remote Similarity 0.6626 NPC14590
Remote Similarity 0.6623 NPC129756
Remote Similarity 0.6589 NPC320256
Remote Similarity 0.6556 NPC33996
Remote Similarity 0.6552 NPC144223
Remote Similarity 0.6531 NPC246193
Remote Similarity 0.6528 NPC180493
Remote Similarity 0.6513 NPC210947
Remote Similarity 0.6481 NPC239737
Remote Similarity 0.6475 NPC63433
Remote Similarity 0.6471 NPC317821
Remote Similarity 0.6433 NPC309832
Remote Similarity 0.6383 NPC278549
Remote Similarity 0.6382 NPC470141
Remote Similarity 0.6369 NPC189068
Remote Similarity 0.6345 NPC109322
Remote Similarity 0.6341 NPC195140
Remote Similarity 0.6329 NPC219313
Remote Similarity 0.6312 NPC326694
Remote Similarity 0.6306 NPC107374
Remote Similarity 0.6306 NPC21448
Remote Similarity 0.6306 NPC156461
Remote Similarity 0.6304 NPC47936
Remote Similarity 0.6299 NPC470139
Remote Similarity 0.6282 NPC8590
Remote Similarity 0.6279 NPC313897
Remote Similarity 0.6266 NPC164665
Remote Similarity 0.6258 NPC286696
Remote Similarity 0.6258 NPC185903
Remote Similarity 0.625 NPC126634
Remote Similarity 0.6235 NPC328479
Remote Similarity 0.6226 NPC269827
Remote Similarity 0.6225 NPC57279
Remote Similarity 0.6211 NPC150853
Remote Similarity 0.6209 NPC470140
Remote Similarity 0.619 NPC15566
Remote Similarity 0.6178 NPC229974
Remote Similarity 0.6154 NPC209525
Remote Similarity 0.6154 NPC240084
Remote Similarity 0.6154 NPC161659
Remote Similarity 0.6149 NPC136349
Remote Similarity 0.6148 NPC476561
Remote Similarity 0.6124 NPC24589
Remote Similarity 0.6121 NPC52238
Remote Similarity 0.6084 NPC54320
Remote Similarity 0.6084 NPC311197
Remote Similarity 0.6084 NPC313754
Remote Similarity 0.6076 NPC314152
Remote Similarity 0.6074 NPC211025
Remote Similarity 0.6074 NPC185991
Remote Similarity 0.6074 NPC85689
Remote Similarity 0.6065 NPC237812
Remote Similarity 0.6065 NPC18223
Remote Similarity 0.6062 NPC327477
Remote Similarity 0.6061 NPC174802
Remote Similarity 0.6058 NPC476099
Remote Similarity 0.6053 NPC470138
Remote Similarity 0.6043 NPC75131
Remote Similarity 0.6037 NPC321814
Remote Similarity 0.6037 NPC472816
Remote Similarity 0.6022 NPC78941
Remote Similarity 0.6022 NPC282458
Remote Similarity 0.6 NPC302778
Remote Similarity 0.6 NPC164952
Remote Similarity 0.6 NPC212551
Remote Similarity 0.6 NPC130586
Remote Similarity 0.5988 NPC226245
Remote Similarity 0.5988 NPC121222
Remote Similarity 0.5987 NPC287876
Remote Similarity 0.5985 NPC51000
Remote Similarity 0.5976 NPC161224
Remote Similarity 0.5973 NPC248007
Remote Similarity 0.5959 NPC252603
Remote Similarity 0.5948 NPC235501
Remote Similarity 0.5948 NPC25465
Remote Similarity 0.5944 NPC199790
Remote Similarity 0.5944 NPC327613
Remote Similarity 0.5928 NPC224076
Remote Similarity 0.5921 NPC14330
Remote Similarity 0.5906 NPC323091
Remote Similarity 0.5903 NPC148385
Remote Similarity 0.5901 NPC174020
Remote Similarity 0.5893 NPC316618
Remote Similarity 0.5882 NPC104011
Remote Similarity 0.5878 NPC470142
Remote Similarity 0.5876 NPC189261
Remote Similarity 0.5874 NPC256849
Remote Similarity 0.5847 NPC313514
Remote Similarity 0.5843 NPC473646
Remote Similarity 0.5843 NPC207633
Remote Similarity 0.5838 NPC261595
Remote Similarity 0.5833 NPC157821
Remote Similarity 0.5827 NPC476562
Remote Similarity 0.5805 NPC321458
Remote Similarity 0.5805 NPC324033
Remote Similarity 0.5799 NPC93365
Remote Similarity 0.5781 NPC5802
Remote Similarity 0.5779 NPC243319
Remote Similarity 0.5774 NPC60537
Remote Similarity 0.5772 NPC139776
Remote Similarity 0.5764 NPC303899
Remote Similarity 0.5729 NPC276373
Remote Similarity 0.5722 NPC313504
Remote Similarity 0.5686 NPC180462
Remote Similarity 0.5676 NPC158847
Remote Similarity 0.5652 NPC226184
Remote Similarity 0.5652 NPC76544
Remote Similarity 0.5652 NPC167285
Remote Similarity 0.5611 NPC164845
Remote Similarity 0.5603 NPC476564

Drug Structure

External Identifiers

TTD   DAP000643
DrugBank   DB00577
ChEMBL   CHEMBL1349
IUPHAR/BPS   4824
PharmaGKB   PA451839
KEGG Drug   D00398
PubChem CID   60773
ChEBI   35854
CAS Number  124832-26-4

Drug Properties

Molecular Weight  324.15
ALogP  -1.2234
MLogP  1.79
XLogP  -0.204
HDA  10
HBD  4
Rotatable Bonds  12
TPSA  147.84
RO5 Violation  0