Drug Information

Drug ID:  NPD375
Drug Name:  Atagabalin
Molecular Formula:  C10H19NO2
Canonical SMILES:  NCC1(CC(=O)O)C[C@@H]([C@H](C1)C)C
Standard InCHI:  InChI=1S/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8-/m0/s1
Standard InCHIKey:  IUVMAUQEZFTTFB-YUMQZZPRSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD375

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 0.8281 NPC302188
Intermediate Similarity 0.7538 NPC319279
Remote Similarity 0.6984 NPC50457
Remote Similarity 0.6712 NPC268736
Remote Similarity 0.6712 NPC477931
Remote Similarity 0.6712 NPC42060
Remote Similarity 0.6622 NPC474221
Remote Similarity 0.6622 NPC478180
Remote Similarity 0.6622 NPC130459
Remote Similarity 0.6613 NPC314679
Remote Similarity 0.6452 NPC55023
Remote Similarity 0.6447 NPC476734
Remote Similarity 0.6447 NPC196197
Remote Similarity 0.6447 NPC64466
Remote Similarity 0.6447 NPC469941
Remote Similarity 0.6447 NPC319671
Remote Similarity 0.6447 NPC252032
Remote Similarity 0.6406 NPC324793
Remote Similarity 0.6406 NPC477878
Remote Similarity 0.6364 NPC155512
Remote Similarity 0.6364 NPC135005
Remote Similarity 0.6364 NPC477929
Remote Similarity 0.6364 NPC477850
Remote Similarity 0.6364 NPC108131
Remote Similarity 0.6322 NPC304454
Remote Similarity 0.6308 NPC476469
Remote Similarity 0.629 NPC323974
Remote Similarity 0.6282 NPC469940
Remote Similarity 0.625 NPC203170
Remote Similarity 0.625 NPC21844
Remote Similarity 0.6234 NPC474962
Remote Similarity 0.623 NPC248763
Remote Similarity 0.623 NPC325452
Remote Similarity 0.6216 NPC128608
Remote Similarity 0.6176 NPC72722
Remote Similarity 0.6154 NPC18543
Remote Similarity 0.6125 NPC280026
Remote Similarity 0.6125 NPC477867
Remote Similarity 0.6125 NPC477930
Remote Similarity 0.6125 NPC167702
Remote Similarity 0.6087 NPC319589
Remote Similarity 0.6076 NPC472309
Remote Similarity 0.6061 NPC43204
Remote Similarity 0.6061 NPC174246
Remote Similarity 0.6061 NPC226027
Remote Similarity 0.6061 NPC245027
Remote Similarity 0.6061 NPC162620
Remote Similarity 0.6061 NPC84636
Remote Similarity 0.6061 NPC62045
Remote Similarity 0.6053 NPC222327
Remote Similarity 0.6053 NPC188231
Remote Similarity 0.6049 NPC155441
Remote Similarity 0.6049 NPC212733
Remote Similarity 0.6049 NPC477934
Remote Similarity 0.6049 NPC132064
Remote Similarity 0.6049 NPC472311
Remote Similarity 0.6026 NPC98711
Remote Similarity 0.6022 NPC174117
Remote Similarity 0.6 NPC161187
Remote Similarity 0.6 NPC330659
Remote Similarity 0.6 NPC244708
Remote Similarity 0.5976 NPC477933
Remote Similarity 0.5976 NPC246445
Remote Similarity 0.5976 NPC4209
Remote Similarity 0.5976 NPC477932
Remote Similarity 0.5921 NPC19311
Remote Similarity 0.5921 NPC157518
Remote Similarity 0.5921 NPC230047
Remote Similarity 0.5921 NPC469791
Remote Similarity 0.5915 NPC318260
Remote Similarity 0.5915 NPC317147
Remote Similarity 0.5915 NPC278209
Remote Similarity 0.5904 NPC298168
Remote Similarity 0.5904 NPC68828
Remote Similarity 0.5904 NPC207010
Remote Similarity 0.5904 NPC317913
Remote Similarity 0.5904 NPC169389
Remote Similarity 0.5904 NPC180199
Remote Similarity 0.5904 NPC474404
Remote Similarity 0.5904 NPC143133
Remote Similarity 0.5904 NPC477919
Remote Similarity 0.5904 NPC477918
Remote Similarity 0.5904 NPC74685
Remote Similarity 0.5904 NPC66105
Remote Similarity 0.5902 NPC3531
Remote Similarity 0.5897 NPC319007
Remote Similarity 0.5897 NPC473225
Remote Similarity 0.589 NPC327170
Remote Similarity 0.589 NPC329564
Remote Similarity 0.5875 NPC110615
Remote Similarity 0.5854 NPC179922
Remote Similarity 0.5833 NPC171426
Remote Similarity 0.5833 NPC176164
Remote Similarity 0.5833 NPC189301
Remote Similarity 0.5833 NPC329117
Remote Similarity 0.5833 NPC324700
Remote Similarity 0.5833 NPC199965
Remote Similarity 0.5833 NPC80089
Remote Similarity 0.5833 NPC185465
Remote Similarity 0.5833 NPC34046
Remote Similarity 0.5833 NPC224802
Remote Similarity 0.5833 NPC476732
Remote Similarity 0.5833 NPC321690
Remote Similarity 0.5823 NPC475062
Remote Similarity 0.5821 NPC316231
Remote Similarity 0.5821 NPC112890
Remote Similarity 0.5821 NPC324825
Remote Similarity 0.5811 NPC478126
Remote Similarity 0.5783 NPC20466
Remote Similarity 0.5773 NPC239768
Remote Similarity 0.5773 NPC128698
Remote Similarity 0.5769 NPC476626
Remote Similarity 0.5769 NPC41542
Remote Similarity 0.5765 NPC196827
Remote Similarity 0.5765 NPC158846
Remote Similarity 0.5765 NPC320144
Remote Similarity 0.5765 NPC80891
Remote Similarity 0.5765 NPC201276
Remote Similarity 0.5765 NPC192744
Remote Similarity 0.5765 NPC274996
Remote Similarity 0.5765 NPC477371
Remote Similarity 0.5761 NPC312637
Remote Similarity 0.5753 NPC327748
Remote Similarity 0.5753 NPC254541
Remote Similarity 0.5753 NPC321468
Remote Similarity 0.5753 NPC316826
Remote Similarity 0.5753 NPC317143
Remote Similarity 0.5735 NPC305182
Remote Similarity 0.5733 NPC306750
Remote Similarity 0.5732 NPC55527
Remote Similarity 0.5732 NPC215030
Remote Similarity 0.5714 NPC316242
Remote Similarity 0.5714 NPC137547
Remote Similarity 0.5714 NPC471035
Remote Similarity 0.5714 NPC212661
Remote Similarity 0.5714 NPC238227
Remote Similarity 0.5714 NPC470108
Remote Similarity 0.5714 NPC476330
Remote Similarity 0.5698 NPC477851
Remote Similarity 0.5698 NPC472853
Remote Similarity 0.5698 NPC261616
Remote Similarity 0.5696 NPC470956
Remote Similarity 0.5696 NPC31187
Remote Similarity 0.5696 NPC15864
Remote Similarity 0.5696 NPC290445
Remote Similarity 0.5696 NPC36616
Remote Similarity 0.5696 NPC100917
Remote Similarity 0.5696 NPC281203
Remote Similarity 0.5696 NPC469724
Remote Similarity 0.5682 NPC320936
Remote Similarity 0.5679 NPC473267
Remote Similarity 0.5679 NPC311102
Remote Similarity 0.5679 NPC58057
Remote Similarity 0.5679 NPC197701
Remote Similarity 0.5679 NPC156277
Remote Similarity 0.5679 NPC320549
Remote Similarity 0.5679 NPC151018
Remote Similarity 0.5647 NPC315131
Remote Similarity 0.5647 NPC478017
Remote Similarity 0.5647 NPC315535
Remote Similarity 0.5645 NPC301696
Remote Similarity 0.5645 NPC279026
Remote Similarity 0.5645 NPC201844
Remote Similarity 0.5645 NPC154186
Remote Similarity 0.5645 NPC14227
Remote Similarity 0.5645 NPC301585
Remote Similarity 0.5645 NPC261080
Remote Similarity 0.5645 NPC113928
Remote Similarity 0.5644 NPC236644
Remote Similarity 0.5641 NPC470109
Remote Similarity 0.5632 NPC201912
Remote Similarity 0.5632 NPC147066
Remote Similarity 0.5632 NPC232625
Remote Similarity 0.5632 NPC38350
Remote Similarity 0.5632 NPC12933
Remote Similarity 0.5632 NPC477372
Remote Similarity 0.5632 NPC58631
Remote Similarity 0.5625 NPC213178
Remote Similarity 0.5625 NPC321732
Remote Similarity 0.5625 NPC6120
Remote Similarity 0.5625 NPC276294
Remote Similarity 0.5625 NPC327728
Remote Similarity 0.5625 NPC324607
Remote Similarity 0.5625 NPC131892
Remote Similarity 0.561 NPC248567
Remote Similarity 0.561 NPC310766
Remote Similarity 0.561 NPC232112
Remote Similarity 0.56 NPC469921
Remote Similarity 0.56 NPC66145
Remote Similarity 0.56 NPC98765

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  185.14
ALogP  -0.4039
MLogP  2.23
XLogP  1.838
HDA  3
HBD  2
Rotatable Bonds  7
TPSA  63.32
RO5 Violation  0