Drug Information

Drug ID:  NPD1431
Drug Name:  Valganciclovir
Molecular Formula:  C14H22N6O5
Canonical SMILES:  OCC(OCn1cnc2c1[nH]c(=N)nc2O)COC(=O)[C@H](C(C)C)N
Standard InCHI:  InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1
Standard InCHIKey:  WPVFJKSGQUFQAP-GKAPJAKFSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD1431

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 0.845 NPC327579
Intermediate Similarity 0.8 NPC262926
Intermediate Similarity 0.7943 NPC61198
Intermediate Similarity 0.773 NPC324009
Intermediate Similarity 0.7676 NPC319221
Intermediate Similarity 0.7671 NPC186619
Intermediate Similarity 0.7635 NPC317746
Intermediate Similarity 0.7584 NPC232408
Intermediate Similarity 0.7584 NPC64705
Intermediate Similarity 0.7568 NPC318590
Intermediate Similarity 0.7568 NPC251233
Intermediate Similarity 0.7568 NPC211820
Intermediate Similarity 0.7517 NPC89147
Intermediate Similarity 0.7517 NPC274384
Intermediate Similarity 0.7517 NPC177169
Intermediate Similarity 0.7448 NPC320818
Intermediate Similarity 0.7267 NPC315642
Intermediate Similarity 0.7267 NPC74306
Intermediate Similarity 0.723 NPC30326
Intermediate Similarity 0.7222 NPC325906
Intermediate Similarity 0.716 NPC324484
Intermediate Similarity 0.7132 NPC313547
Intermediate Similarity 0.7059 NPC41958
Intermediate Similarity 0.703 NPC290959
Remote Similarity 0.6992 NPC119133
Remote Similarity 0.697 NPC59314
Remote Similarity 0.6962 NPC321052
Remote Similarity 0.6954 NPC129756
Remote Similarity 0.6933 NPC14590
Remote Similarity 0.6887 NPC33996
Remote Similarity 0.6797 NPC317821
Remote Similarity 0.679 NPC239737
Remote Similarity 0.6752 NPC309832
Remote Similarity 0.6742 NPC293163
Remote Similarity 0.6716 NPC10466
Remote Similarity 0.6688 NPC189068
Remote Similarity 0.6646 NPC219313
Remote Similarity 0.6646 NPC195140
Remote Similarity 0.6625 NPC326694
Remote Similarity 0.6624 NPC156461
Remote Similarity 0.6624 NPC21448
Remote Similarity 0.6624 NPC107374
Remote Similarity 0.6582 NPC164665
Remote Similarity 0.657 NPC313897
Remote Similarity 0.6543 NPC328479
Remote Similarity 0.6541 NPC269827
Remote Similarity 0.6522 NPC150853
Remote Similarity 0.6497 NPC229974
Remote Similarity 0.6474 NPC161659
Remote Similarity 0.6474 NPC209525
Remote Similarity 0.646 NPC136349
Remote Similarity 0.6424 NPC52238
Remote Similarity 0.6392 NPC314152
Remote Similarity 0.6386 NPC311197
Remote Similarity 0.6386 NPC54320
Remote Similarity 0.6386 NPC313754
Remote Similarity 0.638 NPC85689
Remote Similarity 0.638 NPC211025
Remote Similarity 0.638 NPC185991
Remote Similarity 0.6364 NPC174802
Remote Similarity 0.6364 NPC63433
Remote Similarity 0.6343 NPC320256
Remote Similarity 0.6341 NPC321814
Remote Similarity 0.6341 NPC472816
Remote Similarity 0.6333 NPC144223
Remote Similarity 0.6316 NPC246193
Remote Similarity 0.6313 NPC24589
Remote Similarity 0.6309 NPC180493
Remote Similarity 0.6306 NPC210947
Remote Similarity 0.6303 NPC212551
Remote Similarity 0.6303 NPC164952
Remote Similarity 0.6303 NPC130586
Remote Similarity 0.6303 NPC302778
Remote Similarity 0.6298 NPC282458
Remote Similarity 0.6298 NPC78941
Remote Similarity 0.6296 NPC121222
Remote Similarity 0.6287 NPC226245
Remote Similarity 0.628 NPC161224
Remote Similarity 0.6242 NPC109322
Remote Similarity 0.6228 NPC224076
Remote Similarity 0.6199 NPC323091
Remote Similarity 0.619 NPC316618
Remote Similarity 0.6178 NPC470141
Remote Similarity 0.6164 NPC278549
Remote Similarity 0.6158 NPC189261
Remote Similarity 0.6145 NPC207633
Remote Similarity 0.6129 NPC57279
Remote Similarity 0.6127 NPC261595
Remote Similarity 0.612 NPC313514
Remote Similarity 0.6111 NPC174020
Remote Similarity 0.6101 NPC470139
Remote Similarity 0.6095 NPC93365
Remote Similarity 0.6094 NPC157821
Remote Similarity 0.6092 NPC321458
Remote Similarity 0.6092 NPC324033
Remote Similarity 0.6087 NPC8590
Remote Similarity 0.6084 NPC47936
Remote Similarity 0.6062 NPC286696
Remote Similarity 0.6062 NPC185903
Remote Similarity 0.6051 NPC126634
Remote Similarity 0.6048 NPC473646
Remote Similarity 0.6042 NPC5802
Remote Similarity 0.6013 NPC470140
Remote Similarity 0.599 NPC276373
Remote Similarity 0.5987 NPC15566
Remote Similarity 0.5946 NPC240084
Remote Similarity 0.5929 NPC476561
Remote Similarity 0.5904 NPC313504
Remote Similarity 0.5879 NPC327477
Remote Similarity 0.5875 NPC18223
Remote Similarity 0.5875 NPC237812
Remote Similarity 0.586 NPC470138
Remote Similarity 0.5845 NPC476099
Remote Similarity 0.5833 NPC75131
Remote Similarity 0.5833 NPC326529
Remote Similarity 0.5801 NPC324198
Remote Similarity 0.5801 NPC319100
Remote Similarity 0.5796 NPC287876
Remote Similarity 0.5787 NPC326082
Remote Similarity 0.5779 NPC248007
Remote Similarity 0.5766 NPC51000
Remote Similarity 0.5762 NPC252603
Remote Similarity 0.5759 NPC235501
Remote Similarity 0.5759 NPC25465
Remote Similarity 0.5743 NPC327613
Remote Similarity 0.5743 NPC199790
Remote Similarity 0.5732 NPC14330
Remote Similarity 0.5705 NPC148385
Remote Similarity 0.5696 NPC104011
Remote Similarity 0.5691 NPC144474
Remote Similarity 0.5691 NPC133782
Remote Similarity 0.5691 NPC527
Remote Similarity 0.5686 NPC470142
Remote Similarity 0.5676 NPC256849
Remote Similarity 0.5668 NPC101676
Remote Similarity 0.5625 NPC476562
Remote Similarity 0.5607 NPC60537
Remote Similarity 0.5605 NPC180462

Drug Structure

External Identifiers

TTD   DAP000646
DrugBank   DB01610
ChEMBL   CHEMBL1201314
IUPHAR/BPS   4716
PharmaGKB   PA10227
KEGG Drug  
PubChem CID   64147
ChEBI   63635
CAS Number  175865-60-8

Drug Properties

Molecular Weight  354.17
ALogP  -1.7341
MLogP  1.79
XLogP  -0.876
HDA  11
HBD  5
Rotatable Bonds  14
TPSA  168.07
RO5 Violation  1