Drug Information

Drug ID:  NPD9447
Drug Name:  Valproate Sodium
Molecular Formula:  C8H16O2.Na
Canonical SMILES:  CCCC(C(=O)[O-])CCC.[Na+]
Standard InCHI:  InChI=1S/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
Standard InCHIKey:  AEQFSUDEHCCHBT-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9447

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
High Similarity 0.8889 NPC3531
Intermediate Similarity 0.8421 NPC248763
Intermediate Similarity 0.8421 NPC325452
Intermediate Similarity 0.7838 NPC252843
Intermediate Similarity 0.7632 NPC316546
Intermediate Similarity 0.7619 NPC314679
Intermediate Similarity 0.7619 NPC282440
Intermediate Similarity 0.7619 NPC308301
Intermediate Similarity 0.7429 NPC280532
Intermediate Similarity 0.7381 NPC55023
Intermediate Similarity 0.7368 NPC14608
Intermediate Similarity 0.7297 NPC156630
Intermediate Similarity 0.7273 NPC477878
Intermediate Similarity 0.7273 NPC324793
Intermediate Similarity 0.7179 NPC38930
Intermediate Similarity 0.7179 NPC325454
Intermediate Similarity 0.7045 NPC249754
Intermediate Similarity 0.7045 NPC21844
Intermediate Similarity 0.7027 NPC57499
Intermediate Similarity 0.7 NPC81263
Remote Similarity 0.6957 NPC305182
Remote Similarity 0.6857 NPC151140
Remote Similarity 0.6857 NPC122768
Remote Similarity 0.6857 NPC61066
Remote Similarity 0.6857 NPC174368
Remote Similarity 0.6857 NPC104195
Remote Similarity 0.6842 NPC218357
Remote Similarity 0.6842 NPC155872
Remote Similarity 0.6765 NPC100997
Remote Similarity 0.6757 NPC175342
Remote Similarity 0.6757 NPC286695
Remote Similarity 0.6757 NPC35371
Remote Similarity 0.6757 NPC178643
Remote Similarity 0.6757 NPC41007
Remote Similarity 0.6757 NPC168714
Remote Similarity 0.675 NPC201622
Remote Similarity 0.675 NPC305660
Remote Similarity 0.675 NPC22903
Remote Similarity 0.675 NPC54980
Remote Similarity 0.6667 NPC154642
Remote Similarity 0.6667 NPC21374
Remote Similarity 0.6667 NPC321646
Remote Similarity 0.6667 NPC155263
Remote Similarity 0.6667 NPC80396
Remote Similarity 0.6667 NPC80641
Remote Similarity 0.6585 NPC113928
Remote Similarity 0.6585 NPC301696
Remote Similarity 0.6585 NPC31551
Remote Similarity 0.6585 NPC219536
Remote Similarity 0.6585 NPC154186
Remote Similarity 0.6585 NPC279026
Remote Similarity 0.6585 NPC201844
Remote Similarity 0.6585 NPC261080
Remote Similarity 0.6585 NPC301585
Remote Similarity 0.6585 NPC80234
Remote Similarity 0.6585 NPC14227
Remote Similarity 0.6579 NPC154396
Remote Similarity 0.6579 NPC248190
Remote Similarity 0.6531 NPC72722
Remote Similarity 0.65 NPC158179
Remote Similarity 0.6486 NPC12904
Remote Similarity 0.6471 NPC211250
Remote Similarity 0.6458 NPC314084
Remote Similarity 0.6429 NPC256163
Remote Similarity 0.6429 NPC12156
Remote Similarity 0.6429 NPC149299
Remote Similarity 0.6429 NPC28598
Remote Similarity 0.6429 NPC250028
Remote Similarity 0.6429 NPC161097
Remote Similarity 0.6429 NPC240109
Remote Similarity 0.6429 NPC40597
Remote Similarity 0.641 NPC121215
Remote Similarity 0.64 NPC319589
Remote Similarity 0.6389 NPC248139
Remote Similarity 0.6383 NPC476469
Remote Similarity 0.6364 NPC317128
Remote Similarity 0.6364 NPC319680
Remote Similarity 0.6341 NPC223315
Remote Similarity 0.6341 NPC73245
Remote Similarity 0.6341 NPC268826
Remote Similarity 0.6327 NPC216407
Remote Similarity 0.6316 NPC328710
Remote Similarity 0.6316 NPC18224
Remote Similarity 0.6316 NPC322892
Remote Similarity 0.6279 NPC171736
Remote Similarity 0.6279 NPC53541
Remote Similarity 0.6279 NPC216630
Remote Similarity 0.6279 NPC196924
Remote Similarity 0.6279 NPC209970
Remote Similarity 0.6279 NPC163746
Remote Similarity 0.6279 NPC149184
Remote Similarity 0.6279 NPC103286
Remote Similarity 0.6279 NPC307783
Remote Similarity 0.6275 NPC477984
Remote Similarity 0.625 NPC134782
Remote Similarity 0.619 NPC118968
Remote Similarity 0.619 NPC214610
Remote Similarity 0.619 NPC183424
Remote Similarity 0.619 NPC294085
Remote Similarity 0.619 NPC141634
Remote Similarity 0.619 NPC223249
Remote Similarity 0.6176 NPC307594
Remote Similarity 0.6176 NPC227197
Remote Similarity 0.6176 NPC28246
Remote Similarity 0.617 NPC13105
Remote Similarity 0.6154 NPC7814
Remote Similarity 0.6154 NPC286498
Remote Similarity 0.6154 NPC127142
Remote Similarity 0.6154 NPC307027
Remote Similarity 0.6136 NPC203531
Remote Similarity 0.6136 NPC310220
Remote Similarity 0.6136 NPC236579
Remote Similarity 0.6136 NPC67462
Remote Similarity 0.6136 NPC301528
Remote Similarity 0.6136 NPC129972
Remote Similarity 0.6136 NPC18397
Remote Similarity 0.6136 NPC71317
Remote Similarity 0.6136 NPC325102
Remote Similarity 0.6122 NPC48162
Remote Similarity 0.6111 NPC287782
Remote Similarity 0.6111 NPC281943
Remote Similarity 0.6111 NPC317739
Remote Similarity 0.6098 NPC69245
Remote Similarity 0.6098 NPC109026
Remote Similarity 0.6053 NPC40965
Remote Similarity 0.6047 NPC215118
Remote Similarity 0.6047 NPC135077
Remote Similarity 0.6047 NPC165533
Remote Similarity 0.6047 NPC45270
Remote Similarity 0.6047 NPC59570
Remote Similarity 0.6 NPC196442
Remote Similarity 0.6 NPC19305
Remote Similarity 0.6 NPC170167
Remote Similarity 0.6 NPC223374
Remote Similarity 0.6 NPC230726
Remote Similarity 0.6 NPC289344
Remote Similarity 0.6 NPC317203
Remote Similarity 0.6 NPC316685
Remote Similarity 0.6 NPC149209
Remote Similarity 0.6 NPC86545
Remote Similarity 0.6 NPC74845
Remote Similarity 0.6 NPC301398
Remote Similarity 0.6 NPC255837
Remote Similarity 0.6 NPC79591
Remote Similarity 0.5946 NPC127696
Remote Similarity 0.5926 NPC329819
Remote Similarity 0.5918 NPC142103
Remote Similarity 0.5897 NPC99700
Remote Similarity 0.5897 NPC125575
Remote Similarity 0.5882 NPC30338
Remote Similarity 0.5882 NPC91093
Remote Similarity 0.587 NPC287231
Remote Similarity 0.587 NPC8219
Remote Similarity 0.587 NPC273545
Remote Similarity 0.587 NPC47363
Remote Similarity 0.5854 NPC321699
Remote Similarity 0.5849 NPC473936
Remote Similarity 0.5833 NPC248233
Remote Similarity 0.5833 NPC143211
Remote Similarity 0.5818 NPC472020
Remote Similarity 0.5818 NPC472019
Remote Similarity 0.5818 NPC475821
Remote Similarity 0.5818 NPC226602
Remote Similarity 0.5814 NPC94368
Remote Similarity 0.58 NPC322946
Remote Similarity 0.58 NPC274261
Remote Similarity 0.58 NPC244452
Remote Similarity 0.58 NPC291724
Remote Similarity 0.5789 NPC168982
Remote Similarity 0.5778 NPC289686
Remote Similarity 0.5778 NPC176500
Remote Similarity 0.575 NPC283682
Remote Similarity 0.5745 NPC63182
Remote Similarity 0.5745 NPC12438
Remote Similarity 0.5745 NPC133771
Remote Similarity 0.5745 NPC30195
Remote Similarity 0.5745 NPC52700
Remote Similarity 0.5745 NPC145045
Remote Similarity 0.5745 NPC105329
Remote Similarity 0.5741 NPC319279
Remote Similarity 0.5714 NPC206924
Remote Similarity 0.5714 NPC174246
Remote Similarity 0.5714 NPC62045
Remote Similarity 0.5714 NPC84636
Remote Similarity 0.5714 NPC128996
Remote Similarity 0.5714 NPC478126
Remote Similarity 0.5714 NPC43204
Remote Similarity 0.5714 NPC472021
Remote Similarity 0.5714 NPC226027
Remote Similarity 0.5714 NPC162620
Remote Similarity 0.5714 NPC245027
Remote Similarity 0.5714 NPC66624
Remote Similarity 0.5714 NPC472328
Remote Similarity 0.5676 NPC295442
Remote Similarity 0.566 NPC67367
Remote Similarity 0.566 NPC46151
Remote Similarity 0.5652 NPC171783
Remote Similarity 0.5641 NPC228727
Remote Similarity 0.5625 NPC328497
Remote Similarity 0.5625 NPC326957

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  143.11
ALogP  -1.0245
MLogP  2.12
XLogP  2.261
HDA  2
HBD  0
Rotatable Bonds  8
TPSA  40.13
RO5 Violation  0