Drug Information

Drug ID:  NPD6896
Drug Name:  Verapamil
Molecular Formula:  C27H38N2O4
Canonical SMILES:  COc1ccc(cc1OC)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C
Standard InCHI:  InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
Standard InCHIKey:  SGTNSNPWRIOYBX-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD6896

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 NPC167944
High Similarity 1.0 NPC231884
High Similarity 1.0 NPC42793
High Similarity 0.9549 NPC323204
High Similarity 0.8647 NPC172403
High Similarity 0.8613 NPC11147
Intermediate Similarity 0.844 NPC328750
Intermediate Similarity 0.844 NPC474915
Intermediate Similarity 0.844 NPC213206
Intermediate Similarity 0.844 NPC188163
Intermediate Similarity 0.8394 NPC118419
Intermediate Similarity 0.8369 NPC314682
Intermediate Similarity 0.8271 NPC298486
Intermediate Similarity 0.8248 NPC160193
Intermediate Similarity 0.8203 NPC165106
Intermediate Similarity 0.8194 NPC136860
Intermediate Similarity 0.8194 NPC476567
Intermediate Similarity 0.8194 NPC128019
Intermediate Similarity 0.8163 NPC7467
Intermediate Similarity 0.8162 NPC301713
Intermediate Similarity 0.8154 NPC81067
Intermediate Similarity 0.8154 NPC9341
Intermediate Similarity 0.8099 NPC193528
Intermediate Similarity 0.8095 NPC476144
Intermediate Similarity 0.8095 NPC51957
Intermediate Similarity 0.8095 NPC210437
Intermediate Similarity 0.8095 NPC106295
Intermediate Similarity 0.8095 NPC16107
Intermediate Similarity 0.8082 NPC185838
Intermediate Similarity 0.8077 NPC475815
Intermediate Similarity 0.8077 NPC473264
Intermediate Similarity 0.8077 NPC47194
Intermediate Similarity 0.8045 NPC321133
Intermediate Similarity 0.8041 NPC147390
Intermediate Similarity 0.8041 NPC246587
Intermediate Similarity 0.8041 NPC135538
Intermediate Similarity 0.8041 NPC24233
Intermediate Similarity 0.8041 NPC428
Intermediate Similarity 0.8041 NPC475959
Intermediate Similarity 0.8041 NPC476571
Intermediate Similarity 0.8 NPC214869
Intermediate Similarity 0.7973 NPC179825
Intermediate Similarity 0.7973 NPC191376
Intermediate Similarity 0.7973 NPC321505
Intermediate Similarity 0.7973 NPC476151
Intermediate Similarity 0.7961 NPC80129
Intermediate Similarity 0.7961 NPC187022
Intermediate Similarity 0.7959 NPC145304
Intermediate Similarity 0.7955 NPC120075
Intermediate Similarity 0.7929 NPC114102
Intermediate Similarity 0.7929 NPC476570
Intermediate Similarity 0.7908 NPC247639
Intermediate Similarity 0.7908 NPC25084
Intermediate Similarity 0.7905 NPC473934
Intermediate Similarity 0.7895 NPC474040
Intermediate Similarity 0.7881 NPC8337
Intermediate Similarity 0.7881 NPC85747
Intermediate Similarity 0.7867 NPC477565
Intermediate Similarity 0.7867 NPC103379
Intermediate Similarity 0.7867 NPC92541
Intermediate Similarity 0.7867 NPC219162
Intermediate Similarity 0.7867 NPC211296
Intermediate Similarity 0.7857 NPC52029
Intermediate Similarity 0.7857 NPC35961
Intermediate Similarity 0.7857 NPC195749
Intermediate Similarity 0.7838 NPC130926
Intermediate Similarity 0.7832 NPC475828
Intermediate Similarity 0.7817 NPC160692
Intermediate Similarity 0.7817 NPC325568
Intermediate Similarity 0.7815 NPC220858
Intermediate Similarity 0.7815 NPC192768
Intermediate Similarity 0.7815 NPC151895
Intermediate Similarity 0.7815 NPC97221
Intermediate Similarity 0.7815 NPC88249
Intermediate Similarity 0.7806 NPC216816
Intermediate Similarity 0.78 NPC130941
Intermediate Similarity 0.7794 NPC477886
Intermediate Similarity 0.7793 NPC210086
Intermediate Similarity 0.7792 NPC146288
Intermediate Similarity 0.7786 NPC155838
Intermediate Similarity 0.7778 NPC227217
Intermediate Similarity 0.7778 NPC117780
Intermediate Similarity 0.7778 NPC165133
Intermediate Similarity 0.7778 NPC95614
Intermediate Similarity 0.7778 NPC131204
Intermediate Similarity 0.7778 NPC242885
Intermediate Similarity 0.7778 NPC301050
Intermediate Similarity 0.7778 NPC344161
Intermediate Similarity 0.7778 NPC232316
Intermediate Similarity 0.7778 NPC56214
Intermediate Similarity 0.7778 NPC7018
Intermediate Similarity 0.7763 NPC476568
Intermediate Similarity 0.7763 NPC326316
Intermediate Similarity 0.7763 NPC81733
Intermediate Similarity 0.7748 NPC207824
Intermediate Similarity 0.7748 NPC60538
Intermediate Similarity 0.7733 NPC95075
Intermediate Similarity 0.7733 NPC90844
Intermediate Similarity 0.7733 NPC144863
Intermediate Similarity 0.7733 NPC253883
Intermediate Similarity 0.773 NPC262641
Intermediate Similarity 0.7727 NPC216459
Intermediate Similarity 0.7727 NPC2413
Intermediate Similarity 0.7727 NPC39701
Intermediate Similarity 0.7727 NPC278799
Intermediate Similarity 0.7727 NPC189266
Intermediate Similarity 0.7727 NPC184026
Intermediate Similarity 0.7727 NPC5238
Intermediate Similarity 0.7727 NPC249797
Intermediate Similarity 0.7727 NPC204828
Intermediate Similarity 0.7727 NPC138487
Intermediate Similarity 0.7727 NPC193949
Intermediate Similarity 0.7727 NPC110416
Intermediate Similarity 0.7727 NPC276588
Intermediate Similarity 0.7727 NPC54379
Intermediate Similarity 0.7727 NPC41178
Intermediate Similarity 0.7727 NPC207757
Intermediate Similarity 0.7727 NPC172765
Intermediate Similarity 0.7727 NPC469817
Intermediate Similarity 0.7727 NPC295691
Intermediate Similarity 0.7727 NPC127674
Intermediate Similarity 0.7724 NPC253429
Intermediate Similarity 0.7714 NPC251571
Intermediate Similarity 0.7714 NPC153990
Intermediate Similarity 0.7714 NPC186898
Intermediate Similarity 0.7712 NPC233029
Intermediate Similarity 0.7712 NPC210148
Intermediate Similarity 0.7704 NPC281298
Intermediate Similarity 0.7704 NPC474320
Intermediate Similarity 0.7704 NPC310338
Intermediate Similarity 0.7677 NPC323443
Intermediate Similarity 0.7677 NPC180756
Intermediate Similarity 0.7664 NPC57268
Intermediate Similarity 0.7664 NPC65933
Intermediate Similarity 0.7664 NPC312713
Intermediate Similarity 0.7664 NPC160380
Intermediate Similarity 0.7664 NPC216929
Intermediate Similarity 0.7664 NPC126935
Intermediate Similarity 0.7664 NPC38996
Intermediate Similarity 0.7664 NPC172676
Intermediate Similarity 0.7664 NPC80241
Intermediate Similarity 0.7664 NPC301641
Intermediate Similarity 0.7658 NPC475393
Intermediate Similarity 0.7647 NPC76213
Intermediate Similarity 0.7647 NPC277669
Intermediate Similarity 0.7647 NPC476579
Intermediate Similarity 0.7643 NPC475780
Intermediate Similarity 0.7639 NPC218530
Intermediate Similarity 0.763 NPC470626
Intermediate Similarity 0.763 NPC474214
Intermediate Similarity 0.7628 NPC476572
Intermediate Similarity 0.7628 NPC129603
Intermediate Similarity 0.7613 NPC78733
Intermediate Similarity 0.7613 NPC99659
Intermediate Similarity 0.7613 NPC325871
Intermediate Similarity 0.7613 NPC244112
Intermediate Similarity 0.7613 NPC93593
Intermediate Similarity 0.761 NPC121275
Intermediate Similarity 0.761 NPC284183
Intermediate Similarity 0.761 NPC4138
Intermediate Similarity 0.7609 NPC85488
Intermediate Similarity 0.7603 NPC160607
Intermediate Similarity 0.7603 NPC14600
Intermediate Similarity 0.7603 NPC204848
Intermediate Similarity 0.7603 NPC41473
Intermediate Similarity 0.7603 NPC312770
Intermediate Similarity 0.76 NPC5462
Intermediate Similarity 0.7597 NPC275027
Intermediate Similarity 0.7597 NPC114124
Intermediate Similarity 0.7582 NPC13397
Intermediate Similarity 0.7582 NPC274026
Intermediate Similarity 0.7574 NPC475961
Intermediate Similarity 0.7574 NPC254625
Intermediate Similarity 0.7569 NPC6854
Intermediate Similarity 0.7569 NPC285078
Intermediate Similarity 0.7569 NPC313737
Intermediate Similarity 0.7564 NPC234392
Intermediate Similarity 0.7564 NPC31311
Intermediate Similarity 0.7564 NPC147091
Intermediate Similarity 0.7562 NPC250846
Intermediate Similarity 0.7562 NPC317272
Intermediate Similarity 0.7562 NPC42549
Intermediate Similarity 0.7562 NPC268503
Intermediate Similarity 0.7562 NPC256012
Intermediate Similarity 0.7562 NPC240841
Intermediate Similarity 0.7556 NPC293619
Intermediate Similarity 0.7554 NPC280704
Intermediate Similarity 0.7554 NPC31344
Intermediate Similarity 0.7554 NPC317769
Intermediate Similarity 0.7554 NPC13020
Intermediate Similarity 0.7554 NPC470887
Intermediate Similarity 0.7554 NPC140359
Intermediate Similarity 0.7551 NPC231572
Intermediate Similarity 0.7551 NPC299583
Intermediate Similarity 0.7548 NPC475557
Intermediate Similarity 0.7548 NPC477564
Intermediate Similarity 0.7548 NPC2295
Intermediate Similarity 0.7536 NPC211992
Intermediate Similarity 0.7532 NPC226428
Intermediate Similarity 0.7517 NPC222039

Drug Structure

External Identifiers

TTD   DAP000040
DrugBank   DB00661
ChEMBL   CHEMBL6966
IUPHAR/BPS   2406
PharmaGKB   PA451868
KEGG Drug   D02356
PubChem CID   2520
ChEBI   77733
CAS Number  52-53-9

Drug Properties

Molecular Weight  454.28
ALogP  0.1993
MLogP  3.77
XLogP  4.71
HDA  2
HBD  0
Rotatable Bonds  20
TPSA  63.95
RO5 Violation  1