Drug Information

Drug ID:  NPD9676
Drug Name:  Imagabalin
Molecular Formula:  C9H19NO2
Canonical SMILES:  CCC[C@H](C[C@@H](CC(=O)O)N)C
Standard InCHI:  InChI=1S/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1
Standard InCHIKey:  JXEHXYFSIOYTAH-SFYZADRCSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9676

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 0.8333 NPC319279
Intermediate Similarity 0.807 NPC50457
Intermediate Similarity 0.7656 NPC302188
Intermediate Similarity 0.7288 NPC174246
Intermediate Similarity 0.7288 NPC43204
Intermediate Similarity 0.7288 NPC245027
Intermediate Similarity 0.7288 NPC84636
Intermediate Similarity 0.7288 NPC62045
Intermediate Similarity 0.7288 NPC162620
Intermediate Similarity 0.7288 NPC226027
Intermediate Similarity 0.7069 NPC314679
Intermediate Similarity 0.7037 NPC304454
Intermediate Similarity 0.7031 NPC278209
Intermediate Similarity 0.7018 NPC323974
Intermediate Similarity 0.7 NPC324825
Intermediate Similarity 0.7 NPC112890
Intermediate Similarity 0.7 NPC316231
Remote Similarity 0.697 NPC327170
Remote Similarity 0.697 NPC329564
Remote Similarity 0.6923 NPC176164
Remote Similarity 0.6923 NPC189301
Remote Similarity 0.6897 NPC55023
Remote Similarity 0.6833 NPC477878
Remote Similarity 0.6833 NPC324793
Remote Similarity 0.6818 NPC317143
Remote Similarity 0.6818 NPC254541
Remote Similarity 0.6818 NPC321468
Remote Similarity 0.6818 NPC316826
Remote Similarity 0.6818 NPC327748
Remote Similarity 0.6774 NPC155512
Remote Similarity 0.6769 NPC317147
Remote Similarity 0.6769 NPC318260
Remote Similarity 0.6714 NPC470108
Remote Similarity 0.6667 NPC248763
Remote Similarity 0.6667 NPC190385
Remote Similarity 0.6667 NPC325452
Remote Similarity 0.6667 NPC21844
Remote Similarity 0.662 NPC222327
Remote Similarity 0.662 NPC470109
Remote Similarity 0.662 NPC188231
Remote Similarity 0.661 NPC327698
Remote Similarity 0.661 NPC118459
Remote Similarity 0.6567 NPC320598
Remote Similarity 0.6562 NPC183845
Remote Similarity 0.6562 NPC279661
Remote Similarity 0.6528 NPC470110
Remote Similarity 0.6491 NPC66043
Remote Similarity 0.6441 NPC126925
Remote Similarity 0.6441 NPC132307
Remote Similarity 0.6441 NPC325097
Remote Similarity 0.6438 NPC15864
Remote Similarity 0.64 NPC315897
Remote Similarity 0.6341 NPC320936
Remote Similarity 0.6316 NPC261080
Remote Similarity 0.6316 NPC279026
Remote Similarity 0.6316 NPC301696
Remote Similarity 0.6316 NPC3531
Remote Similarity 0.6316 NPC301585
Remote Similarity 0.6316 NPC14227
Remote Similarity 0.6316 NPC154186
Remote Similarity 0.6316 NPC113928
Remote Similarity 0.6316 NPC201844
Remote Similarity 0.6308 NPC72722
Remote Similarity 0.629 NPC93081
Remote Similarity 0.629 NPC140872
Remote Similarity 0.629 NPC193872
Remote Similarity 0.6271 NPC276294
Remote Similarity 0.6265 NPC277918
Remote Similarity 0.625 NPC322946
Remote Similarity 0.6102 NPC209970
Remote Similarity 0.6102 NPC149184
Remote Similarity 0.6102 NPC216630
Remote Similarity 0.6102 NPC171736
Remote Similarity 0.6102 NPC196924
Remote Similarity 0.6102 NPC307783
Remote Similarity 0.6087 NPC268927
Remote Similarity 0.6087 NPC64250
Remote Similarity 0.6087 NPC276928
Remote Similarity 0.6061 NPC321118
Remote Similarity 0.6061 NPC316889
Remote Similarity 0.6053 NPC306973
Remote Similarity 0.6034 NPC294085
Remote Similarity 0.6034 NPC214610
Remote Similarity 0.6034 NPC118968
Remote Similarity 0.6034 NPC183424
Remote Similarity 0.6032 NPC29222
Remote Similarity 0.6032 NPC121062
Remote Similarity 0.6032 NPC96966
Remote Similarity 0.6 NPC67462
Remote Similarity 0.6 NPC68974
Remote Similarity 0.5976 NPC314466
Remote Similarity 0.5972 NPC57420
Remote Similarity 0.5965 NPC252843
Remote Similarity 0.5946 NPC314221
Remote Similarity 0.5946 NPC60424
Remote Similarity 0.5932 NPC121517
Remote Similarity 0.5932 NPC168375
Remote Similarity 0.5932 NPC326992
Remote Similarity 0.5909 NPC135005
Remote Similarity 0.5909 NPC123814
Remote Similarity 0.5909 NPC474322
Remote Similarity 0.5902 NPC74845
Remote Similarity 0.5902 NPC255837
Remote Similarity 0.5902 NPC19305
Remote Similarity 0.5897 NPC208657
Remote Similarity 0.589 NPC278881
Remote Similarity 0.587 NPC160066
Remote Similarity 0.5862 NPC268826
Remote Similarity 0.5846 NPC137958
Remote Similarity 0.5846 NPC305182
Remote Similarity 0.5846 NPC273330
Remote Similarity 0.5823 NPC327272
Remote Similarity 0.5806 NPC8219
Remote Similarity 0.5802 NPC233108
Remote Similarity 0.5802 NPC316242
Remote Similarity 0.5797 NPC8979
Remote Similarity 0.5795 NPC322966
Remote Similarity 0.5795 NPC203170
Remote Similarity 0.5789 NPC155263
Remote Similarity 0.5775 NPC469924
Remote Similarity 0.5775 NPC475821
Remote Similarity 0.5758 NPC314084
Remote Similarity 0.5753 NPC315744
Remote Similarity 0.5753 NPC474552
Remote Similarity 0.5738 NPC291186
Remote Similarity 0.5738 NPC167986
Remote Similarity 0.5738 NPC222078
Remote Similarity 0.5735 NPC2801
Remote Similarity 0.5732 NPC315535
Remote Similarity 0.5732 NPC478017
Remote Similarity 0.5732 NPC315131
Remote Similarity 0.5714 NPC12438
Remote Similarity 0.5714 NPC30195
Remote Similarity 0.5696 NPC43219
Remote Similarity 0.5694 NPC469921
Remote Similarity 0.5692 NPC328378
Remote Similarity 0.5692 NPC476469
Remote Similarity 0.5676 NPC234767
Remote Similarity 0.5672 NPC197087
Remote Similarity 0.5672 NPC190184
Remote Similarity 0.5663 NPC216090
Remote Similarity 0.5658 NPC107224
Remote Similarity 0.5652 NPC38463
Remote Similarity 0.5647 NPC47135
Remote Similarity 0.5638 NPC472736
Remote Similarity 0.5634 NPC321536
Remote Similarity 0.5632 NPC90476
Remote Similarity 0.5632 NPC69374
Remote Similarity 0.5625 NPC101249
Remote Similarity 0.5625 NPC324004
Remote Similarity 0.5625 NPC86064
Remote Similarity 0.5625 NPC328497
Remote Similarity 0.5616 NPC469923
Remote Similarity 0.5614 NPC156630
Remote Similarity 0.561 NPC37681
Remote Similarity 0.56 NPC19311
Remote Similarity 0.56 NPC230047
Remote Similarity 0.56 NPC469791
Remote Similarity 0.56 NPC476330
Remote Similarity 0.56 NPC15413

Drug Structure

External Identifiers

TTD   DIB002648
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  173.14
ALogP  -0.5974
MLogP  2.12
XLogP  2.007
HDA  3
HBD  2
Rotatable Bonds  10
TPSA  63.32
RO5 Violation  0