NPASS drugs

Drug Information

Drug ID:	NPD2435
Drug Name:	Nifedipine
Molecular Formula:	C17H18N2O6
Canonical SMILES:	COC(=O)C1=C(C)NC(=C(C1c1ccccc1N(=O)=O)C(=O)OC)C
Standard InCHI:	InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
Standard InCHIKey:	HYIMSNHJOBLJNT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2435

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	154
0.1-0.2	907
0.2-0.3	3553
0.3-0.4	9247
0.4-0.5	14358
0.5-0.6	2415
0.6-0.7	230
0.7-0.8	23
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	1

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	NPC190945
High Similarity	0.8533	NPC36836
High Similarity	0.8533	NPC63370
Intermediate Similarity	0.7547	NPC123241
Intermediate Similarity	0.747	NPC469726
Intermediate Similarity	0.747	NPC329338
Intermediate Similarity	0.7407	NPC293458
Intermediate Similarity	0.7391	NPC193410
Intermediate Similarity	0.7381	NPC186669
Intermediate Similarity	0.7346	NPC248117
Intermediate Similarity	0.7333	NPC224970
Intermediate Similarity	0.7333	NPC223595
Intermediate Similarity	0.7333	NPC167724
Intermediate Similarity	0.7329	NPC61013
Intermediate Similarity	0.7235	NPC6974
Intermediate Similarity	0.7219	NPC264482
Intermediate Similarity	0.7219	NPC203202
Intermediate Similarity	0.7168	NPC97584
Intermediate Similarity	0.7135	NPC218594
Intermediate Similarity	0.7135	NPC99043
Intermediate Similarity	0.7134	NPC474058
Intermediate Similarity	0.7123	NPC226794
Intermediate Similarity	0.7078	NPC319645
Intermediate Similarity	0.707	NPC282578
Intermediate Similarity	0.7047	NPC122235
Intermediate Similarity	0.7027	NPC314278
Remote Similarity	0.697	NPC36495
Remote Similarity	0.6954	NPC314473
Remote Similarity	0.6914	NPC159963
Remote Similarity	0.6903	NPC159722
Remote Similarity	0.689	NPC161827
Remote Similarity	0.6883	NPC173295
Remote Similarity	0.6854	NPC14994
Remote Similarity	0.6802	NPC298851
Remote Similarity	0.6802	NPC210415
Remote Similarity	0.6802	NPC21752
Remote Similarity	0.6802	NPC181138
Remote Similarity	0.6802	NPC276993
Remote Similarity	0.6802	NPC293255
Remote Similarity	0.6766	NPC310403
Remote Similarity	0.6766	NPC263709
Remote Similarity	0.6766	NPC97380
Remote Similarity	0.6766	NPC148468
Remote Similarity	0.6766	NPC243673
Remote Similarity	0.6766	NPC63210
Remote Similarity	0.6748	NPC473329
Remote Similarity	0.674	NPC25401
Remote Similarity	0.6735	NPC279385
Remote Similarity	0.6735	NPC179605
Remote Similarity	0.6733	NPC474926
Remote Similarity	0.6732	NPC316746
Remote Similarity	0.6689	NPC103292
Remote Similarity	0.6667	NPC317758
Remote Similarity	0.6644	NPC39818
Remote Similarity	0.663	NPC19692
Remote Similarity	0.663	NPC220151
Remote Similarity	0.6622	NPC150323
Remote Similarity	0.6608	NPC52059
Remote Similarity	0.6608	NPC470069
Remote Similarity	0.6607	NPC153694
Remote Similarity	0.6607	NPC211525
Remote Similarity	0.6593	NPC5630
Remote Similarity	0.6588	NPC282339
Remote Similarity	0.6588	NPC472121
Remote Similarity	0.6588	NPC99632
Remote Similarity	0.6585	NPC242000
Remote Similarity	0.6584	NPC308197
Remote Similarity	0.6558	NPC194562
Remote Similarity	0.6557	NPC22476
Remote Similarity	0.6557	NPC203628
Remote Similarity	0.6513	NPC472165
Remote Similarity	0.6513	NPC205946
Remote Similarity	0.651	NPC130931
Remote Similarity	0.6503	NPC472242
Remote Similarity	0.65	NPC242933
Remote Similarity	0.6497	NPC253476
Remote Similarity	0.6492	NPC87714
Remote Similarity	0.6488	NPC473297
Remote Similarity	0.6474	NPC279527
Remote Similarity	0.6474	NPC214960
Remote Similarity	0.6464	NPC49184
Remote Similarity	0.6438	NPC205652
Remote Similarity	0.6438	NPC472164
Remote Similarity	0.6437	NPC470971
Remote Similarity	0.6429	NPC58827
Remote Similarity	0.6429	NPC72473
Remote Similarity	0.6429	NPC478076
Remote Similarity	0.6429	NPC307437
Remote Similarity	0.642	NPC191310
Remote Similarity	0.642	NPC307640
Remote Similarity	0.6417	NPC303214
Remote Similarity	0.6408	NPC172170
Remote Similarity	0.6405	NPC472244
Remote Similarity	0.6405	NPC325013
Remote Similarity	0.6405	NPC470343
Remote Similarity	0.6395	NPC176983
Remote Similarity	0.6395	NPC286871
Remote Similarity	0.6389	NPC288305
Remote Similarity	0.6364	NPC478039
Remote Similarity	0.6359	NPC316405
Remote Similarity	0.6358	NPC43477
Remote Similarity	0.6346	NPC477432
Remote Similarity	0.6337	NPC201424
Remote Similarity	0.6337	NPC225319
Remote Similarity	0.6335	NPC469732
Remote Similarity	0.6335	NPC181527
Remote Similarity	0.6335	NPC232600
Remote Similarity	0.6333	NPC177684
Remote Similarity	0.6333	NPC291962
Remote Similarity	0.633	NPC245916
Remote Similarity	0.6319	NPC472241
Remote Similarity	0.631	NPC314223
Remote Similarity	0.6306	NPC314098
Remote Similarity	0.6294	NPC114808
Remote Similarity	0.6291	NPC112373
Remote Similarity	0.6291	NPC161956
Remote Similarity	0.6291	NPC258531
Remote Similarity	0.6289	NPC477161
Remote Similarity	0.6286	NPC472115
Remote Similarity	0.6286	NPC472114
Remote Similarity	0.6284	NPC469460
Remote Similarity	0.6283	NPC294909
Remote Similarity	0.6283	NPC199851
Remote Similarity	0.6283	NPC312870
Remote Similarity	0.6283	NPC254240
Remote Similarity	0.6283	NPC128265
Remote Similarity	0.6273	NPC287358
Remote Similarity	0.627	NPC111602
Remote Similarity	0.627	NPC63199
Remote Similarity	0.627	NPC196251
Remote Similarity	0.627	NPC102338
Remote Similarity	0.6267	NPC229353
Remote Similarity	0.6264	NPC189116
Remote Similarity	0.6263	NPC138615
Remote Similarity	0.6263	NPC132874
Remote Similarity	0.6263	NPC218733
Remote Similarity	0.6263	NPC265642
Remote Similarity	0.6258	NPC316202
Remote Similarity	0.6258	NPC250476
Remote Similarity	0.6257	NPC469536
Remote Similarity	0.6243	NPC472293
Remote Similarity	0.6242	NPC314431
Remote Similarity	0.6242	NPC472245
Remote Similarity	0.6242	NPC280807
Remote Similarity	0.6237	NPC475147
Remote Similarity	0.6237	NPC473298
Remote Similarity	0.6236	NPC177261
Remote Similarity	0.6234	NPC192533
Remote Similarity	0.6218	NPC1464
Remote Similarity	0.6216	NPC181928
Remote Similarity	0.6209	NPC268534
Remote Similarity	0.6196	NPC472243
Remote Similarity	0.6196	NPC472209
Remote Similarity	0.6196	NPC52262
Remote Similarity	0.619	NPC474121
Remote Similarity	0.6182	NPC314287
Remote Similarity	0.618	NPC292265
Remote Similarity	0.6178	NPC209389
Remote Similarity	0.6178	NPC101372
Remote Similarity	0.6175	NPC470317
Remote Similarity	0.617	NPC472292
Remote Similarity	0.6168	NPC259678
Remote Similarity	0.6163	NPC29285
Remote Similarity	0.6162	NPC160381
Remote Similarity	0.6154	NPC322433
Remote Similarity	0.6149	NPC472102
Remote Similarity	0.6149	NPC309531
Remote Similarity	0.6146	NPC472296
Remote Similarity	0.6146	NPC472297
Remote Similarity	0.6145	NPC285622
Remote Similarity	0.6144	NPC257490
Remote Similarity	0.6141	NPC471742
Remote Similarity	0.6133	NPC476326
Remote Similarity	0.6133	NPC260075
Remote Similarity	0.6129	NPC473815
Remote Similarity	0.6127	NPC113946
Remote Similarity	0.6124	NPC472118
Remote Similarity	0.6122	NPC195787
Remote Similarity	0.6122	NPC246140
Remote Similarity	0.612	NPC475962
Remote Similarity	0.612	NPC472163
Remote Similarity	0.6118	NPC226143
Remote Similarity	0.6118	NPC243756
Remote Similarity	0.6114	NPC253667
Remote Similarity	0.6114	NPC35510
Remote Similarity	0.6111	NPC13367
Remote Similarity	0.6111	NPC475133
Remote Similarity	0.6108	NPC477556
Remote Similarity	0.6108	NPC322621
Remote Similarity	0.6107	NPC470550
Remote Similarity	0.6105	NPC198205
Remote Similarity	0.6105	NPC34717
Remote Similarity	0.6105	NPC476206
Remote Similarity	0.6105	NPC259791
Remote Similarity	0.6105	NPC21483
Remote Similarity	0.6105	NPC476205
Remote Similarity	0.6105	NPC476257
Remote Similarity	0.6105	NPC476129
Remote Similarity	0.6105	NPC476256
Remote Similarity	0.6105	NPC476212

Drug Structure

NPD2435 OpenBabel08211702172D 26 27 0 0 1 0 0 0 0 0999 V2000 -0.7794 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6765 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6765 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7794 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6765 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 1.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 22 2 0 0 0 0 19 23 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000529
DrugBank	DB01115
ChEMBL	CHEMBL193
IUPHAR/BPS	2514
PharmaGKB	PA450631
KEGG Drug	D00437
PubChem CID	4485
ChEBI	7565
CAS Number	21829-25-4

Drug Properties

Molecular Weight	346.12
ALogP	0.8579
MLogP	2.45
XLogP	3.91
HDA	5
HBD	1
Rotatable Bonds	11
TPSA	107.77
RO5 Violation	0