Drug Information

Drug ID:  NPD6989
Drug Name:  Raloxifene Hydrochloride
Molecular Formula:  C28H27NO4S.ClH
Canonical SMILES:  Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O.Cl
Standard InCHI:  InChI=1S/C28H27NO4S.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H
Standard InCHIKey:  BKXVVCILCIUCLG-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6989

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 1.0 NPC149571
Intermediate Similarity 0.7165 NPC469437
Intermediate Similarity 0.7068 NPC309692
Intermediate Similarity 0.7037 NPC129578
Intermediate Similarity 0.7011 NPC62735
Remote Similarity 0.6989 NPC145990
Remote Similarity 0.6915 NPC83019
Remote Similarity 0.6902 NPC213608
Remote Similarity 0.6902 NPC1477
Remote Similarity 0.6897 NPC163029
Remote Similarity 0.6891 NPC329816
Remote Similarity 0.6882 NPC65504
Remote Similarity 0.6878 NPC38591
Remote Similarity 0.6866 NPC204580
Remote Similarity 0.6851 NPC17101
Remote Similarity 0.6851 NPC469539
Remote Similarity 0.6851 NPC469540
Remote Similarity 0.6851 NPC77903
Remote Similarity 0.685 NPC264938
Remote Similarity 0.6848 NPC5871
Remote Similarity 0.6836 NPC138438
Remote Similarity 0.6836 NPC908
Remote Similarity 0.6833 NPC230943
Remote Similarity 0.6828 NPC137100
Remote Similarity 0.6813 NPC135325
Remote Similarity 0.6811 NPC122365
Remote Similarity 0.6805 NPC305717
Remote Similarity 0.6788 NPC20395
Remote Similarity 0.6778 NPC302181
Remote Similarity 0.6776 NPC39929
Remote Similarity 0.6776 NPC296030
Remote Similarity 0.6776 NPC85059
Remote Similarity 0.6774 NPC134171
Remote Similarity 0.6774 NPC182555
Remote Similarity 0.6774 NPC66441
Remote Similarity 0.6774 NPC300668
Remote Similarity 0.6772 NPC35345
Remote Similarity 0.6758 NPC130581
Remote Similarity 0.6758 NPC12148
Remote Similarity 0.6755 NPC40583
Remote Similarity 0.6755 NPC472877
Remote Similarity 0.6754 NPC474591
Remote Similarity 0.6744 NPC245395
Remote Similarity 0.6742 NPC473499
Remote Similarity 0.674 NPC39045
Remote Similarity 0.674 NPC470135
Remote Similarity 0.674 NPC470136
Remote Similarity 0.6738 NPC309648
Remote Similarity 0.6736 NPC53252
Remote Similarity 0.6735 NPC473562
Remote Similarity 0.6722 NPC17760
Remote Similarity 0.6722 NPC53192
Remote Similarity 0.6722 NPC469978
Remote Similarity 0.6722 NPC202981
Remote Similarity 0.6721 NPC106328
Remote Similarity 0.6721 NPC35150
Remote Similarity 0.6721 NPC478189
Remote Similarity 0.6721 NPC122894
Remote Similarity 0.672 NPC121568
Remote Similarity 0.6718 NPC327005
Remote Similarity 0.6703 NPC300267
Remote Similarity 0.6703 NPC470134
Remote Similarity 0.6703 NPC51641
Remote Similarity 0.6703 NPC316960
Remote Similarity 0.6703 NPC470133
Remote Similarity 0.6703 NPC109183
Remote Similarity 0.6703 NPC210826
Remote Similarity 0.6703 NPC178484
Remote Similarity 0.6703 NPC473078
Remote Similarity 0.6703 NPC470131
Remote Similarity 0.6703 NPC78835
Remote Similarity 0.6703 NPC470132
Remote Similarity 0.6703 NPC204561
Remote Similarity 0.6703 NPC299011
Remote Similarity 0.6703 NPC317715
Remote Similarity 0.6703 NPC148945
Remote Similarity 0.6703 NPC309512
Remote Similarity 0.6703 NPC156244
Remote Similarity 0.6702 NPC159508
Remote Similarity 0.6685 NPC226644
Remote Similarity 0.6685 NPC221868
Remote Similarity 0.6685 NPC37208
Remote Similarity 0.6685 NPC37226
Remote Similarity 0.6685 NPC3642
Remote Similarity 0.6684 NPC201227
Remote Similarity 0.6684 NPC312273
Remote Similarity 0.6684 NPC258474
Remote Similarity 0.6684 NPC301256
Remote Similarity 0.6667 NPC67654
Remote Similarity 0.6667 NPC15815
Remote Similarity 0.6667 NPC105584
Remote Similarity 0.6667 NPC174086
Remote Similarity 0.6667 NPC207624
Remote Similarity 0.6667 NPC226287
Remote Similarity 0.6667 NPC51760
Remote Similarity 0.6649 NPC247677
Remote Similarity 0.6649 NPC477239
Remote Similarity 0.6649 NPC160015
Remote Similarity 0.6649 NPC61112
Remote Similarity 0.6649 NPC329992
Remote Similarity 0.6649 NPC32867
Remote Similarity 0.6649 NPC3448
Remote Similarity 0.6649 NPC69531
Remote Similarity 0.6649 NPC198489
Remote Similarity 0.6649 NPC473012
Remote Similarity 0.6649 NPC473011
Remote Similarity 0.6648 NPC261234
Remote Similarity 0.6648 NPC184649
Remote Similarity 0.6648 NPC316480
Remote Similarity 0.6648 NPC471473
Remote Similarity 0.6648 NPC311144
Remote Similarity 0.6648 NPC271288
Remote Similarity 0.6648 NPC471523
Remote Similarity 0.6648 NPC303185
Remote Similarity 0.6648 NPC471524
Remote Similarity 0.6632 NPC260296
Remote Similarity 0.6632 NPC195136
Remote Similarity 0.6632 NPC121647
Remote Similarity 0.6632 NPC115432
Remote Similarity 0.6632 NPC98023
Remote Similarity 0.6632 NPC226462
Remote Similarity 0.6631 NPC71061
Remote Similarity 0.6631 NPC72425
Remote Similarity 0.6631 NPC290830
Remote Similarity 0.6631 NPC133817
Remote Similarity 0.6631 NPC194593
Remote Similarity 0.6631 NPC476443
Remote Similarity 0.6631 NPC303485
Remote Similarity 0.663 NPC168085
Remote Similarity 0.663 NPC189908
Remote Similarity 0.663 NPC39195
Remote Similarity 0.663 NPC272194
Remote Similarity 0.6629 NPC275055
Remote Similarity 0.6629 NPC290291
Remote Similarity 0.6629 NPC473360
Remote Similarity 0.6628 NPC2596
Remote Similarity 0.6615 NPC473009
Remote Similarity 0.6615 NPC155640
Remote Similarity 0.6614 NPC257166
Remote Similarity 0.6614 NPC296957
Remote Similarity 0.6614 NPC271741
Remote Similarity 0.6614 NPC260902
Remote Similarity 0.6614 NPC158900
Remote Similarity 0.6614 NPC1796
Remote Similarity 0.6614 NPC287789
Remote Similarity 0.6614 NPC475184
Remote Similarity 0.6613 NPC111112
Remote Similarity 0.6613 NPC193976
Remote Similarity 0.6613 NPC115324
Remote Similarity 0.6613 NPC106372
Remote Similarity 0.6613 NPC67322
Remote Similarity 0.6613 NPC170169
Remote Similarity 0.6613 NPC222713
Remote Similarity 0.6613 NPC58668
Remote Similarity 0.6613 NPC23668
Remote Similarity 0.6613 NPC472580
Remote Similarity 0.6613 NPC138299
Remote Similarity 0.6612 NPC477955
Remote Similarity 0.6612 NPC214239
Remote Similarity 0.6612 NPC228779
Remote Similarity 0.6612 NPC153644
Remote Similarity 0.6611 NPC76445
Remote Similarity 0.6611 NPC6407
Remote Similarity 0.6611 NPC284550
Remote Similarity 0.6611 NPC188243
Remote Similarity 0.6611 NPC129853
Remote Similarity 0.6611 NPC110228
Remote Similarity 0.6598 NPC227683
Remote Similarity 0.6596 NPC186227
Remote Similarity 0.6596 NPC14606
Remote Similarity 0.6596 NPC148938
Remote Similarity 0.6596 NPC159707
Remote Similarity 0.6596 NPC150908
Remote Similarity 0.6596 NPC121649
Remote Similarity 0.6596 NPC248739
Remote Similarity 0.6596 NPC99199
Remote Similarity 0.6596 NPC215203
Remote Similarity 0.6596 NPC52611
Remote Similarity 0.6596 NPC265624
Remote Similarity 0.6596 NPC79375
Remote Similarity 0.6596 NPC158027
Remote Similarity 0.6596 NPC198490
Remote Similarity 0.6596 NPC205026
Remote Similarity 0.6596 NPC37253
Remote Similarity 0.6596 NPC100049
Remote Similarity 0.6595 NPC473016
Remote Similarity 0.6595 NPC317492
Remote Similarity 0.6595 NPC472837
Remote Similarity 0.6593 NPC164980
Remote Similarity 0.6593 NPC166138
Remote Similarity 0.6593 NPC39329
Remote Similarity 0.6593 NPC75049
Remote Similarity 0.6593 NPC18585
Remote Similarity 0.6593 NPC149026
Remote Similarity 0.6593 NPC221432
Remote Similarity 0.6593 NPC91560
Remote Similarity 0.6593 NPC150408
Remote Similarity 0.6593 NPC68104
Remote Similarity 0.6593 NPC169591
Remote Similarity 0.6593 NPC175504

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  473.17
ALogP  -1.5523
MLogP  3.88
XLogP  5.077
HDA  2
HBD  2
Rotatable Bonds  9
TPSA  98.24
RO5 Violation  1