Drug Information

Drug ID:  NPD9396
Drug Name:  Betahistine
Molecular Formula:  C8H12N2
Canonical SMILES:  CNCCc1ccccn1
Standard InCHI:  InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3
Standard InCHIKey:  UUQMNUMQCIQDMZ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9396

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 0.9091 NPC231655
High Similarity 0.876 NPC27740
High Similarity 0.8689 NPC245244
High Similarity 0.8689 NPC166424
High Similarity 0.8689 NPC146373
High Similarity 0.8545 NPC83987
Intermediate Similarity 0.8364 NPC213774
Intermediate Similarity 0.8362 NPC27802
Intermediate Similarity 0.8361 NPC265605
Intermediate Similarity 0.8361 NPC48564
Intermediate Similarity 0.8361 NPC182570
Intermediate Similarity 0.8261 NPC76540
Intermediate Similarity 0.8189 NPC89490
Intermediate Similarity 0.8167 NPC84268
Intermediate Similarity 0.814 NPC471322
Intermediate Similarity 0.8125 NPC475090
Intermediate Similarity 0.8125 NPC329896
Intermediate Similarity 0.8125 NPC475105
Intermediate Similarity 0.812 NPC110126
Intermediate Similarity 0.8106 NPC84911
Intermediate Similarity 0.8106 NPC105127
Intermediate Similarity 0.808 NPC46358
Intermediate Similarity 0.8062 NPC282398
Intermediate Similarity 0.8033 NPC240136
Intermediate Similarity 0.8033 NPC471402
Intermediate Similarity 0.8033 NPC297486
Intermediate Similarity 0.803 NPC29886
Intermediate Similarity 0.803 NPC261195
Intermediate Similarity 0.803 NPC96102
Intermediate Similarity 0.8 NPC82295
Intermediate Similarity 0.8 NPC101165
Intermediate Similarity 0.7985 NPC73767
Intermediate Similarity 0.7967 NPC91958
Intermediate Similarity 0.7937 NPC290094
Intermediate Similarity 0.7926 NPC469783
Intermediate Similarity 0.7926 NPC469780
Intermediate Similarity 0.7926 NPC469768
Intermediate Similarity 0.7926 NPC469779
Intermediate Similarity 0.7926 NPC469784
Intermediate Similarity 0.7926 NPC469761
Intermediate Similarity 0.7926 NPC469767
Intermediate Similarity 0.7917 NPC235843
Intermediate Similarity 0.7868 NPC469766
Intermediate Similarity 0.7851 NPC473901
Intermediate Similarity 0.7829 NPC471311
Intermediate Similarity 0.7829 NPC471313
Intermediate Similarity 0.7823 NPC143603
Intermediate Similarity 0.781 NPC190296
Intermediate Similarity 0.7794 NPC279081
Intermediate Similarity 0.7786 NPC321911
Intermediate Similarity 0.7752 NPC169625
Intermediate Similarity 0.7752 NPC202957
Intermediate Similarity 0.7734 NPC476322
Intermediate Similarity 0.7727 NPC256893
Intermediate Similarity 0.7714 NPC201380
Intermediate Similarity 0.7714 NPC469811
Intermediate Similarity 0.7714 NPC179787
Intermediate Similarity 0.7704 NPC314102
Intermediate Similarity 0.7704 NPC251722
Intermediate Similarity 0.7698 NPC314372
Intermediate Similarity 0.7664 NPC230002
Intermediate Similarity 0.7647 NPC104049
Intermediate Similarity 0.7643 NPC63545
Intermediate Similarity 0.7639 NPC476464
Intermediate Similarity 0.7609 NPC476454
Intermediate Similarity 0.7594 NPC324611
Intermediate Similarity 0.7591 NPC315348
Intermediate Similarity 0.7591 NPC32002
Intermediate Similarity 0.7591 NPC316811
Intermediate Similarity 0.7589 NPC471957
Intermediate Similarity 0.7571 NPC159856
Intermediate Similarity 0.7552 NPC470233
Intermediate Similarity 0.7518 NPC143872
Intermediate Similarity 0.7518 NPC288838
Intermediate Similarity 0.75 NPC325903
Intermediate Similarity 0.75 NPC328029
Intermediate Similarity 0.75 NPC325252
Intermediate Similarity 0.75 NPC313823
Intermediate Similarity 0.7483 NPC53947
Intermediate Similarity 0.7483 NPC105818
Intermediate Similarity 0.7483 NPC24678
Intermediate Similarity 0.748 NPC11863
Intermediate Similarity 0.7447 NPC467188
Intermediate Similarity 0.7445 NPC150259
Intermediate Similarity 0.7445 NPC65408
Intermediate Similarity 0.7444 NPC476131
Intermediate Similarity 0.7442 NPC56856
Intermediate Similarity 0.7442 NPC329825
Intermediate Similarity 0.7431 NPC470823
Intermediate Similarity 0.7426 NPC291517
Intermediate Similarity 0.7426 NPC198988
Intermediate Similarity 0.7415 NPC56765
Intermediate Similarity 0.7391 NPC169433
Intermediate Similarity 0.7388 NPC69914
Intermediate Similarity 0.7381 NPC148140
Intermediate Similarity 0.7379 NPC259644
Intermediate Similarity 0.7379 NPC469765
Intermediate Similarity 0.7379 NPC200214
Intermediate Similarity 0.7379 NPC73952
Intermediate Similarity 0.7379 NPC469786
Intermediate Similarity 0.7379 NPC141926
Intermediate Similarity 0.7379 NPC25008
Intermediate Similarity 0.7379 NPC469760
Intermediate Similarity 0.7379 NPC469763
Intermediate Similarity 0.736 NPC143156
Intermediate Similarity 0.7348 NPC135488
Intermediate Similarity 0.7347 NPC236711
Intermediate Similarity 0.7329 NPC211572
Intermediate Similarity 0.7329 NPC34844
Intermediate Similarity 0.7329 NPC212376
Intermediate Similarity 0.7329 NPC75540
Intermediate Similarity 0.7329 NPC80597
Intermediate Similarity 0.7329 NPC70922
Intermediate Similarity 0.7324 NPC86288
Intermediate Similarity 0.7323 NPC81561
Intermediate Similarity 0.7319 NPC471312
Intermediate Similarity 0.731 NPC216713
Intermediate Similarity 0.7308 NPC41174
Intermediate Similarity 0.7293 NPC306397
Intermediate Similarity 0.7293 NPC212125
Intermediate Similarity 0.7286 NPC59084
Intermediate Similarity 0.7286 NPC115611
Intermediate Similarity 0.7273 NPC316069
Intermediate Similarity 0.7267 NPC90723
Intermediate Similarity 0.7267 NPC317105
Intermediate Similarity 0.726 NPC251391
Intermediate Similarity 0.7259 NPC22079
Intermediate Similarity 0.7248 NPC44773
Intermediate Similarity 0.7248 NPC215584
Intermediate Similarity 0.7248 NPC470204
Intermediate Similarity 0.7248 NPC122141
Intermediate Similarity 0.7244 NPC476566
Intermediate Similarity 0.7241 NPC40070
Intermediate Similarity 0.7234 NPC473868
Intermediate Similarity 0.7234 NPC63157
Intermediate Similarity 0.723 NPC286427
Intermediate Similarity 0.723 NPC193740
Intermediate Similarity 0.723 NPC167635
Intermediate Similarity 0.7222 NPC470111
Intermediate Similarity 0.7222 NPC105811
Intermediate Similarity 0.7203 NPC285731
Intermediate Similarity 0.72 NPC470203
Intermediate Similarity 0.7194 NPC125746
Intermediate Similarity 0.7192 NPC70406
Intermediate Similarity 0.7181 NPC206819
Intermediate Similarity 0.7181 NPC318065
Intermediate Similarity 0.7181 NPC41257
Intermediate Similarity 0.7174 NPC23215
Intermediate Similarity 0.7163 NPC2949
Intermediate Similarity 0.7162 NPC469785
Intermediate Similarity 0.7154 NPC215519
Intermediate Similarity 0.7143 NPC201634
Intermediate Similarity 0.7132 NPC162689
Intermediate Similarity 0.7132 NPC54102
Intermediate Similarity 0.7122 NPC218268
Intermediate Similarity 0.7114 NPC469897
Intermediate Similarity 0.7114 NPC469762
Intermediate Similarity 0.7114 NPC216643
Intermediate Similarity 0.7095 NPC477815
Intermediate Similarity 0.7095 NPC209362
Intermediate Similarity 0.7092 NPC88097
Intermediate Similarity 0.7086 NPC225018
Intermediate Similarity 0.7086 NPC282231
Intermediate Similarity 0.7067 NPC135141
Intermediate Similarity 0.7067 NPC92796
Intermediate Similarity 0.7055 NPC123906
Intermediate Similarity 0.7039 NPC311276
Intermediate Similarity 0.7032 NPC82331
Intermediate Similarity 0.7029 NPC330326
Intermediate Similarity 0.7027 NPC138842
Intermediate Similarity 0.702 NPC131718
Intermediate Similarity 0.702 NPC279918
Intermediate Similarity 0.7015 NPC151489
Intermediate Similarity 0.7007 NPC315320
Intermediate Similarity 0.7007 NPC313889
Intermediate Similarity 0.7006 NPC474958
Remote Similarity 0.6993 NPC274229
Remote Similarity 0.6986 NPC21605
Remote Similarity 0.6983 NPC196580
Remote Similarity 0.698 NPC476297
Remote Similarity 0.698 NPC476219
Remote Similarity 0.6974 NPC253687
Remote Similarity 0.6966 NPC204141
Remote Similarity 0.6966 NPC470440
Remote Similarity 0.6963 NPC250361
Remote Similarity 0.6954 NPC230869
Remote Similarity 0.695 NPC472288
Remote Similarity 0.6948 NPC49217
Remote Similarity 0.6948 NPC49954
Remote Similarity 0.6948 NPC474561
Remote Similarity 0.6948 NPC160105
Remote Similarity 0.6944 NPC320863
Remote Similarity 0.694 NPC122718
Remote Similarity 0.6934 NPC71236
Remote Similarity 0.6934 NPC473587
Remote Similarity 0.6928 NPC476446
Remote Similarity 0.6928 NPC149265
Remote Similarity 0.6928 NPC478184
Remote Similarity 0.6928 NPC40779
Remote Similarity 0.6928 NPC469813

Drug Structure

External Identifiers

TTD  
DrugBank   DB06698
ChEMBL   CHEMBL24441
IUPHAR/BPS  
PharmaGKB   PA165958372
KEGG Drug   D07522
PubChem CID  
ChEBI   35677
CAS Number  5638-76-6

Drug Properties

Molecular Weight  136.10
ALogP  -0.5945
MLogP  2.12
XLogP  1.446
HDA  2
HBD  1
Rotatable Bonds  4
TPSA  24.92
RO5 Violation  0