Drug Information

Drug ID:  NPD7713
Drug Name:  Ebastine
Molecular Formula:  C32H39NO2
Canonical SMILES:  O=C(c1ccc(cc1)C(C)(C)C)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1
Standard InCHI:  InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
Standard InCHIKey:  MJJALKDDGIKVBE-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7713

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 0.8182 NPC285394
Intermediate Similarity 0.8102 NPC313663
Intermediate Similarity 0.803 NPC26285
Intermediate Similarity 0.7622 NPC281104
Intermediate Similarity 0.7578 NPC158854
Intermediate Similarity 0.75 NPC469636
Intermediate Similarity 0.7482 NPC470753
Intermediate Similarity 0.7482 NPC473220
Intermediate Similarity 0.7436 NPC476750
Intermediate Similarity 0.7424 NPC474095
Intermediate Similarity 0.741 NPC470765
Intermediate Similarity 0.7405 NPC128368
Intermediate Similarity 0.7402 NPC167336
Intermediate Similarity 0.7379 NPC316906
Intermediate Similarity 0.7353 NPC473243
Intermediate Similarity 0.7348 NPC196075
Intermediate Similarity 0.7312 NPC476749
Intermediate Similarity 0.7292 NPC472656
Intermediate Similarity 0.7279 NPC472395
Intermediate Similarity 0.7279 NPC472371
Intermediate Similarity 0.7259 NPC469574
Intermediate Similarity 0.7259 NPC228318
Intermediate Similarity 0.7241 NPC203486
Intermediate Similarity 0.7239 NPC226093
Intermediate Similarity 0.7226 NPC77000
Intermediate Similarity 0.7226 NPC238861
Intermediate Similarity 0.7214 NPC295664
Intermediate Similarity 0.7176 NPC292758
Intermediate Similarity 0.7176 NPC65855
Intermediate Similarity 0.7174 NPC144547
Intermediate Similarity 0.7164 NPC228936
Intermediate Similarity 0.7163 NPC275576
Intermediate Similarity 0.7153 NPC470278
Intermediate Similarity 0.7123 NPC126516
Intermediate Similarity 0.7123 NPC329913
Intermediate Similarity 0.7121 NPC210089
Intermediate Similarity 0.7114 NPC475400
Intermediate Similarity 0.7113 NPC169913
Intermediate Similarity 0.7111 NPC135730
Intermediate Similarity 0.7109 NPC474365
Intermediate Similarity 0.7109 NPC301943
Intermediate Similarity 0.7103 NPC472394
Intermediate Similarity 0.7101 NPC289432
Intermediate Similarity 0.7101 NPC988
Intermediate Similarity 0.7101 NPC232958
Intermediate Similarity 0.709 NPC477411
Intermediate Similarity 0.7087 NPC42211
Intermediate Similarity 0.7087 NPC316797
Intermediate Similarity 0.7083 NPC147561
Intermediate Similarity 0.7068 NPC79496
Intermediate Similarity 0.7055 NPC266425
Intermediate Similarity 0.705 NPC50872
Intermediate Similarity 0.7047 NPC214550
Intermediate Similarity 0.7047 NPC210591
Intermediate Similarity 0.7047 NPC475652
Intermediate Similarity 0.7042 NPC65310
Intermediate Similarity 0.7021 NPC51079
Intermediate Similarity 0.7019 NPC472574
Intermediate Similarity 0.7015 NPC13784
Intermediate Similarity 0.7008 NPC118343
Intermediate Similarity 0.7007 NPC45794
Intermediate Similarity 0.7007 NPC48929
Intermediate Similarity 0.7 NPC476094
Intermediate Similarity 0.7 NPC473613
Intermediate Similarity 0.7 NPC269457
Intermediate Similarity 0.7 NPC317474
Intermediate Similarity 0.7 NPC211137
Intermediate Similarity 0.7 NPC43241
Intermediate Similarity 0.7 NPC473060
Intermediate Similarity 0.7 NPC184747
Intermediate Similarity 0.7 NPC48017
Intermediate Similarity 0.7 NPC213126
Intermediate Similarity 0.7 NPC291027
Intermediate Similarity 0.7 NPC473109
Intermediate Similarity 0.7 NPC200592
Intermediate Similarity 0.7 NPC169485
Intermediate Similarity 0.7 NPC473081
Intermediate Similarity 0.7 NPC473758
Intermediate Similarity 0.7 NPC473085
Intermediate Similarity 0.7 NPC473112
Intermediate Similarity 0.7 NPC84281
Intermediate Similarity 0.7 NPC4341
Intermediate Similarity 0.7 NPC147880
Remote Similarity 0.6993 NPC305717
Remote Similarity 0.6993 NPC473541
Remote Similarity 0.6992 NPC474157
Remote Similarity 0.6981 NPC476443
Remote Similarity 0.6981 NPC133817
Remote Similarity 0.698 NPC283375
Remote Similarity 0.698 NPC153007
Remote Similarity 0.698 NPC475373
Remote Similarity 0.698 NPC183122
Remote Similarity 0.6978 NPC476225
Remote Similarity 0.6974 NPC473673
Remote Similarity 0.6974 NPC270498
Remote Similarity 0.6974 NPC147217
Remote Similarity 0.6974 NPC191082
Remote Similarity 0.6974 NPC177340
Remote Similarity 0.6974 NPC475429
Remote Similarity 0.6974 NPC139067
Remote Similarity 0.6974 NPC246480
Remote Similarity 0.6972 NPC472693
Remote Similarity 0.6972 NPC472694
Remote Similarity 0.697 NPC265407
Remote Similarity 0.697 NPC83628
Remote Similarity 0.6963 NPC307651
Remote Similarity 0.6954 NPC224491
Remote Similarity 0.6953 NPC70624
Remote Similarity 0.6944 NPC428300
Remote Similarity 0.6944 NPC103605
Remote Similarity 0.6944 NPC115797
Remote Similarity 0.6944 NPC81092
Remote Similarity 0.6944 NPC51448
Remote Similarity 0.694 NPC270699
Remote Similarity 0.694 NPC82899
Remote Similarity 0.694 NPC212415
Remote Similarity 0.6929 NPC35448
Remote Similarity 0.6929 NPC472981
Remote Similarity 0.6929 NPC78701
Remote Similarity 0.6928 NPC470231
Remote Similarity 0.6928 NPC51314
Remote Similarity 0.6928 NPC67777
Remote Similarity 0.6923 NPC476599
Remote Similarity 0.6918 NPC72915
Remote Similarity 0.6917 NPC251854
Remote Similarity 0.6917 NPC93084
Remote Similarity 0.6914 NPC253738
Remote Similarity 0.6912 NPC474408
Remote Similarity 0.6901 NPC472704
Remote Similarity 0.6892 NPC153617
Remote Similarity 0.6892 NPC474608
Remote Similarity 0.689 NPC30171
Remote Similarity 0.6875 NPC146351
Remote Similarity 0.6875 NPC325497
Remote Similarity 0.6866 NPC1082
Remote Similarity 0.6866 NPC305912
Remote Similarity 0.6863 NPC477468
Remote Similarity 0.685 NPC276775
Remote Similarity 0.685 NPC92754
Remote Similarity 0.685 NPC249912
Remote Similarity 0.6849 NPC471832
Remote Similarity 0.6846 NPC195647
Remote Similarity 0.6846 NPC66761
Remote Similarity 0.6846 NPC17877
Remote Similarity 0.6846 NPC473216
Remote Similarity 0.6846 NPC291638
Remote Similarity 0.6846 NPC473399
Remote Similarity 0.6846 NPC472577
Remote Similarity 0.6842 NPC17417
Remote Similarity 0.6842 NPC475128
Remote Similarity 0.6842 NPC10251
Remote Similarity 0.6838 NPC196673
Remote Similarity 0.6838 NPC67377
Remote Similarity 0.6831 NPC472703
Remote Similarity 0.6829 NPC471651
Remote Similarity 0.6818 NPC11685
Remote Similarity 0.6818 NPC25768
Remote Similarity 0.6818 NPC188865
Remote Similarity 0.6818 NPC475122
Remote Similarity 0.6818 NPC70716
Remote Similarity 0.6818 NPC95265
Remote Similarity 0.6818 NPC125106
Remote Similarity 0.6818 NPC472570
Remote Similarity 0.6818 NPC472569
Remote Similarity 0.6818 NPC57628
Remote Similarity 0.6818 NPC476974
Remote Similarity 0.6818 NPC95810
Remote Similarity 0.6818 NPC472573
Remote Similarity 0.6818 NPC163719
Remote Similarity 0.6815 NPC158282
Remote Similarity 0.6815 NPC471188
Remote Similarity 0.6803 NPC472361
Remote Similarity 0.6803 NPC475478
Remote Similarity 0.68 NPC477358
Remote Similarity 0.68 NPC472372
Remote Similarity 0.68 NPC472374
Remote Similarity 0.6797 NPC475135
Remote Similarity 0.6797 NPC225060
Remote Similarity 0.6795 NPC281717
Remote Similarity 0.6794 NPC249067
Remote Similarity 0.6791 NPC214067
Remote Similarity 0.6791 NPC196246
Remote Similarity 0.6788 NPC221275
Remote Similarity 0.6788 NPC210092
Remote Similarity 0.6786 NPC204784
Remote Similarity 0.6783 NPC85511
Remote Similarity 0.6779 NPC470406
Remote Similarity 0.6776 NPC477904
Remote Similarity 0.6776 NPC183270
Remote Similarity 0.6774 NPC472568
Remote Similarity 0.6774 NPC470159
Remote Similarity 0.6774 NPC70403
Remote Similarity 0.6774 NPC472556
Remote Similarity 0.6774 NPC174982
Remote Similarity 0.6774 NPC471104
Remote Similarity 0.6774 NPC472572
Remote Similarity 0.6774 NPC476973
Remote Similarity 0.6774 NPC158663
Remote Similarity 0.6774 NPC184817
Remote Similarity 0.6774 NPC470157

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  469.30
ALogP  0.2563
MLogP  4.65
XLogP  11.184
HDA  3
HBD  0
Rotatable Bonds  13
TPSA  29.54
RO5 Violation  1