NPASS drugs

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.

Range	Similarity Score Range
0-0.1	177
0.1-0.2	1131
0.2-0.3	3277
0.3-0.4	9400
0.4-0.5	3549
0.5-0.6	9076
0.6-0.7	3417
0.7-0.8	822
0.8-0.85	35
0.85-0.9	2
0.9-0.95	0
0.95-1	4

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

NPD6896 OpenBabel08211710072D 33 34 0 0 1 0 0 0 0 0999 V2000 -2.3660 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1340 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 27 1 0 0 0 0 15 29 1 0 0 0 0 16 29 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 3 0 0 0 0 20 27 1 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 30 1 0 0 0 0 24 26 2 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 M END $$$$

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