Drug Information

Drug ID:  NPD9658
Drug Name:  pivagabine
Molecular Formula:  C9H17NO3
Canonical SMILES:  OC(=NCCCC(=O)O)C(C)(C)C
Standard InCHI:  InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)
Standard InCHIKey:  SRPNQDXRVRCTNK-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9658

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 0.7111 NPC327250
Remote Similarity 0.6981 NPC321118
Remote Similarity 0.6981 NPC316889
Remote Similarity 0.6923 NPC322946
Remote Similarity 0.6889 NPC18188
Remote Similarity 0.6818 NPC229838
Remote Similarity 0.6792 NPC263065
Remote Similarity 0.6792 NPC189178
Remote Similarity 0.6667 NPC321468
Remote Similarity 0.6667 NPC316826
Remote Similarity 0.6667 NPC317143
Remote Similarity 0.6667 NPC327748
Remote Similarity 0.661 NPC327252
Remote Similarity 0.6607 NPC317147
Remote Similarity 0.6607 NPC318260
Remote Similarity 0.6552 NPC143722
Remote Similarity 0.6552 NPC327170
Remote Similarity 0.6552 NPC329564
Remote Similarity 0.6545 NPC322573
Remote Similarity 0.6538 NPC328378
Remote Similarity 0.6531 NPC43264
Remote Similarity 0.6491 NPC328447
Remote Similarity 0.6429 NPC38463
Remote Similarity 0.6415 NPC329181
Remote Similarity 0.6415 NPC319110
Remote Similarity 0.6379 NPC254541
Remote Similarity 0.6379 NPC321536
Remote Similarity 0.6346 NPC227850
Remote Similarity 0.6333 NPC105297
Remote Similarity 0.6296 NPC29950
Remote Similarity 0.6296 NPC19576
Remote Similarity 0.6275 NPC297220
Remote Similarity 0.6226 NPC21142
Remote Similarity 0.6207 NPC176164
Remote Similarity 0.6207 NPC189301
Remote Similarity 0.614 NPC325985
Remote Similarity 0.6136 NPC260324
Remote Similarity 0.6129 NPC128559
Remote Similarity 0.6111 NPC295832
Remote Similarity 0.6111 NPC327239
Remote Similarity 0.6111 NPC27359
Remote Similarity 0.6111 NPC198398
Remote Similarity 0.6102 NPC320598
Remote Similarity 0.6094 NPC306696
Remote Similarity 0.6078 NPC329263
Remote Similarity 0.6042 NPC33721
Remote Similarity 0.6 NPC471131
Remote Similarity 0.6 NPC202525
Remote Similarity 0.6 NPC321419
Remote Similarity 0.5968 NPC57420
Remote Similarity 0.5965 NPC327831
Remote Similarity 0.5962 NPC248970
Remote Similarity 0.5962 NPC306238
Remote Similarity 0.5918 NPC66043
Remote Similarity 0.5918 NPC168375
Remote Similarity 0.5918 NPC121517
Remote Similarity 0.5918 NPC326992
Remote Similarity 0.5902 NPC477644
Remote Similarity 0.5893 NPC197087
Remote Similarity 0.5893 NPC245768
Remote Similarity 0.5893 NPC190184
Remote Similarity 0.5882 NPC325097
Remote Similarity 0.5882 NPC126925
Remote Similarity 0.5882 NPC132307
Remote Similarity 0.5873 NPC174304
Remote Similarity 0.5873 NPC325597
Remote Similarity 0.5854 NPC314668
Remote Similarity 0.5854 NPC149209
Remote Similarity 0.5833 NPC473599
Remote Similarity 0.5814 NPC61066
Remote Similarity 0.5814 NPC104195
Remote Similarity 0.5814 NPC122768
Remote Similarity 0.5814 NPC151140
Remote Similarity 0.5806 NPC273614
Remote Similarity 0.5781 NPC470108
Remote Similarity 0.5778 NPC145895
Remote Similarity 0.5769 NPC327698
Remote Similarity 0.5769 NPC118459
Remote Similarity 0.5741 NPC87359
Remote Similarity 0.5741 NPC180402
Remote Similarity 0.5741 NPC153370
Remote Similarity 0.5741 NPC327542
Remote Similarity 0.5714 NPC289691
Remote Similarity 0.5692 NPC470109
Remote Similarity 0.5686 NPC167986
Remote Similarity 0.5686 NPC291186
Remote Similarity 0.5686 NPC276294
Remote Similarity 0.5672 NPC478256
Remote Similarity 0.5645 NPC302188
Remote Similarity 0.5636 NPC80350
Remote Similarity 0.5636 NPC226027
Remote Similarity 0.5636 NPC84636
Remote Similarity 0.5636 NPC162620
Remote Similarity 0.5636 NPC17244
Remote Similarity 0.5636 NPC62045
Remote Similarity 0.5636 NPC245027
Remote Similarity 0.5636 NPC174246
Remote Similarity 0.5636 NPC43204
Remote Similarity 0.5625 NPC69179
Remote Similarity 0.5614 NPC35816
Remote Similarity 0.5614 NPC325180
Remote Similarity 0.5606 NPC470110
Remote Similarity 0.5606 NPC319046

Drug Structure

External Identifiers

TTD   DIB002930; DNCL003053
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   68888
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  187.12
ALogP  0.769
MLogP  2.01
XLogP  0.773
HDA  4
HBD  2
Rotatable Bonds  10
TPSA  69.89
RO5 Violation  0