NPASS drugs

Drug Information

Drug ID:	NPD7881
Drug Name:	Efonidipine
Molecular Formula:	C34H38N3O7P
Canonical SMILES:	CC1=C(C(=O)OCCN(c2ccccc2)Cc2ccccc2)C(C(=C(N1)C)P1(=O)OCC(CO1)(C)C)c1cccc(c1)N(=O)=O
Standard InCHI:	InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3
Standard InCHIKey:	NSVFSAJIGAJDMR-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD7881

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	188
0.1-0.2	998
0.2-0.3	3863
0.3-0.4	12302
0.4-0.5	11139
0.5-0.6	2221
0.6-0.7	176
0.7-0.8	1
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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	0.8589	NPC36836
High Similarity	0.8589	NPC63370
Intermediate Similarity	0.7337	NPC190945
Remote Similarity	0.6983	NPC123241
Remote Similarity	0.6944	NPC193410
Remote Similarity	0.6906	NPC248117
Remote Similarity	0.6889	NPC61013
Remote Similarity	0.6868	NPC293458
Remote Similarity	0.6845	NPC329338
Remote Similarity	0.6845	NPC469726
Remote Similarity	0.6772	NPC186669
Remote Similarity	0.672	NPC223595
Remote Similarity	0.672	NPC224970
Remote Similarity	0.672	NPC167724
Remote Similarity	0.6719	NPC159963
Remote Similarity	0.6667	NPC14994
Remote Similarity	0.6649	NPC6974
Remote Similarity	0.6632	NPC264482
Remote Similarity	0.6632	NPC203202
Remote Similarity	0.6595	NPC282339
Remote Similarity	0.6595	NPC99632
Remote Similarity	0.6576	NPC36495
Remote Similarity	0.6566	NPC25401
Remote Similarity	0.6562	NPC218594
Remote Similarity	0.6562	NPC99043
Remote Similarity	0.6556	NPC473329
Remote Similarity	0.6552	NPC319645
Remote Similarity	0.6515	NPC313293
Remote Similarity	0.6513	NPC97584
Remote Similarity	0.6452	NPC474058
Remote Similarity	0.6429	NPC314223
Remote Similarity	0.6396	NPC52262
Remote Similarity	0.6382	NPC316405
Remote Similarity	0.6379	NPC173295
Remote Similarity	0.6378	NPC470317
Remote Similarity	0.6378	NPC469536
Remote Similarity	0.6368	NPC473484
Remote Similarity	0.6364	NPC225319
Remote Similarity	0.6354	NPC177261
Remote Similarity	0.6354	NPC285622
Remote Similarity	0.6354	NPC307640
Remote Similarity	0.633	NPC176983
Remote Similarity	0.63	NPC477998
Remote Similarity	0.6278	NPC282578
Remote Similarity	0.6269	NPC473298
Remote Similarity	0.625	NPC243756
Remote Similarity	0.625	NPC181928
Remote Similarity	0.6244	NPC288305
Remote Similarity	0.6243	NPC286871
Remote Similarity	0.6237	NPC473297
Remote Similarity	0.6235	NPC472165
Remote Similarity	0.6231	NPC322621
Remote Similarity	0.6231	NPC49184
Remote Similarity	0.623	NPC242000
Remote Similarity	0.623	NPC182131
Remote Similarity	0.623	NPC472115
Remote Similarity	0.623	NPC472114
Remote Similarity	0.6225	NPC474121
Remote Similarity	0.6225	NPC220151
Remote Similarity	0.6225	NPC19692
Remote Similarity	0.6224	NPC321211
Remote Similarity	0.6222	NPC308197
Remote Similarity	0.6218	NPC469671
Remote Similarity	0.6218	NPC126676
Remote Similarity	0.6215	NPC287358
Remote Similarity	0.6212	NPC477159
Remote Similarity	0.6203	NPC29285
Remote Similarity	0.6201	NPC43477
Remote Similarity	0.6195	NPC245916
Remote Similarity	0.6188	NPC5630
Remote Similarity	0.6183	NPC478076
Remote Similarity	0.6173	NPC476326
Remote Similarity	0.6173	NPC260075
Remote Similarity	0.6172	NPC475223
Remote Similarity	0.617	NPC104345
Remote Similarity	0.6165	NPC162440
Remote Similarity	0.6165	NPC90967
Remote Similarity	0.6163	NPC239990
Remote Similarity	0.6163	NPC152850
Remote Similarity	0.6163	NPC105114
Remote Similarity	0.6163	NPC89923
Remote Similarity	0.6163	NPC71933
Remote Similarity	0.6161	NPC223242
Remote Similarity	0.6158	NPC253667
Remote Similarity	0.6158	NPC203628
Remote Similarity	0.6158	NPC22476
Remote Similarity	0.6158	NPC35510
Remote Similarity	0.6158	NPC469741
Remote Similarity	0.615	NPC161827
Remote Similarity	0.6146	NPC214960
Remote Similarity	0.6146	NPC279527
Remote Similarity	0.6146	NPC34717
Remote Similarity	0.6143	NPC246983
Remote Similarity	0.6143	NPC475448
Remote Similarity	0.6129	NPC122106
Remote Similarity	0.6127	NPC55493
Remote Similarity	0.6126	NPC189116
Remote Similarity	0.6124	NPC232600
Remote Similarity	0.6122	NPC471743
Remote Similarity	0.6114	NPC329833
Remote Similarity	0.6111	NPC286994
Remote Similarity	0.6108	NPC474059
Remote Similarity	0.6106	NPC139373
Remote Similarity	0.6105	NPC136453
Remote Similarity	0.6103	NPC96901
Remote Similarity	0.6103	NPC251212
Remote Similarity	0.6103	NPC214626
Remote Similarity	0.6103	NPC139085
Remote Similarity	0.6103	NPC285192
Remote Similarity	0.6103	NPC476425
Remote Similarity	0.6101	NPC471197
Remote Similarity	0.6101	NPC473837
Remote Similarity	0.61	NPC471742
Remote Similarity	0.6095	NPC257490
Remote Similarity	0.6095	NPC103292
Remote Similarity	0.6092	NPC194562
Remote Similarity	0.6089	NPC229484
Remote Similarity	0.6073	NPC471198
Remote Similarity	0.6073	NPC199737
Remote Similarity	0.607	NPC131977
Remote Similarity	0.607	NPC259626
Remote Similarity	0.6068	NPC21483
Remote Similarity	0.6068	NPC198205
Remote Similarity	0.6066	NPC472242
Remote Similarity	0.6061	NPC475094
Remote Similarity	0.6059	NPC196251
Remote Similarity	0.6059	NPC292675
Remote Similarity	0.6059	NPC39818
Remote Similarity	0.6059	NPC63199
Remote Similarity	0.6059	NPC102338
Remote Similarity	0.6059	NPC111602
Remote Similarity	0.6057	NPC157311
Remote Similarity	0.6053	NPC243673
Remote Similarity	0.6053	NPC97380
Remote Similarity	0.6053	NPC63210
Remote Similarity	0.6053	NPC148468
Remote Similarity	0.6053	NPC310403
Remote Similarity	0.6053	NPC263709
Remote Similarity	0.6048	NPC469732
Remote Similarity	0.6047	NPC472244
Remote Similarity	0.6047	NPC470343
Remote Similarity	0.6045	NPC223590
Remote Similarity	0.6045	NPC253476
Remote Similarity	0.6044	NPC469537
Remote Similarity	0.6043	NPC301501
Remote Similarity	0.6042	NPC313757
Remote Similarity	0.604	NPC473615
Remote Similarity	0.6039	NPC303214
Remote Similarity	0.6036	NPC258531
Remote Similarity	0.6036	NPC279385
Remote Similarity	0.6036	NPC161956
Remote Similarity	0.6036	NPC179605
Remote Similarity	0.6036	NPC112373
Remote Similarity	0.6034	NPC77992
Remote Similarity	0.6033	NPC473541
Remote Similarity	0.6031	NPC475248
Remote Similarity	0.6031	NPC63047
Remote Similarity	0.6031	NPC470971
Remote Similarity	0.6027	NPC244425
Remote Similarity	0.6027	NPC15384
Remote Similarity	0.6023	NPC8761
Remote Similarity	0.6023	NPC44805
Remote Similarity	0.6022	NPC22082
Remote Similarity	0.6022	NPC318086
Remote Similarity	0.6022	NPC186284
Remote Similarity	0.6021	NPC201424
Remote Similarity	0.6021	NPC73644
Remote Similarity	0.602	NPC2933
Remote Similarity	0.6011	NPC314186
Remote Similarity	0.601	NPC198390
Remote Similarity	0.601	NPC470069
Remote Similarity	0.601	NPC52059
Remote Similarity	0.6009	NPC477161
Remote Similarity	0.6009	NPC277350
Remote Similarity	0.6	NPC276430
Remote Similarity	0.6	NPC469915
Remote Similarity	0.6	NPC214428
Remote Similarity	0.6	NPC476428
Remote Similarity	0.6	NPC472118
Remote Similarity	0.599	NPC230313
Remote Similarity	0.599	NPC475097
Remote Similarity	0.5989	NPC475763
Remote Similarity	0.5989	NPC475128
Remote Similarity	0.5988	NPC192533
Remote Similarity	0.5981	NPC112752
Remote Similarity	0.5981	NPC311054
Remote Similarity	0.5981	NPC218733
Remote Similarity	0.5981	NPC265642
Remote Similarity	0.5981	NPC132874
Remote Similarity	0.5981	NPC138615
Remote Similarity	0.5981	NPC474905
Remote Similarity	0.5978	NPC260194
Remote Similarity	0.5976	NPC177684
Remote Similarity	0.5976	NPC226143
Remote Similarity	0.5976	NPC291962
Remote Similarity	0.597	NPC256288
Remote Similarity	0.5969	NPC318183
Remote Similarity	0.5967	NPC130251
Remote Similarity	0.5966	NPC314473
Remote Similarity	0.5966	NPC469452

Drug Structure

NPD7881 OpenBabel08211712032D 46 50 0 0 1 0 0 0 0 0999 V2000 -3.4641 -2.0000 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 2.6390 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 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 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 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 -6.9282 3.0000 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 -6.9282 1.0000 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 -2.5981 -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 3 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1305 0.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 -0.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 34 1 0 0 0 0 4 34 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 26 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 2 0 0 0 0 16 28 1 0 0 0 0 17 29 2 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 42 1 0 0 0 0 20 27 2 0 0 0 0 20 29 1 0 0 0 0 21 26 1 0 0 0 0 21 36 1 0 0 0 0 22 34 1 0 0 0 0 22 43 1 0 0 0 0 23 34 1 0 0 0 0 23 44 1 0 0 0 0 24 30 2 0 0 0 0 24 35 1 0 0 0 0 25 32 2 0 0 0 0 25 35 1 0 0 0 0 27 31 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 45 1 0 0 0 0 33 38 2 0 0 0 0 33 42 1 0 0 0 0 35 46 1 0 0 0 0 37 39 2 0 0 0 0 37 40 2 0 0 0 0 41 45 2 0 0 0 0 43 45 1 0 0 0 0 44 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09235
ChEMBL	CHEMBL2074922
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	135859
CAS Number	111011-63-3

Drug Properties

Molecular Weight	631.24
ALogP	0.9725
MLogP	3.99
XLogP	8.906
HDA	7
HBD	1
Rotatable Bonds	16
TPSA	130.05
RO5 Violation	2