Drug Information

Drug ID:  NPD6770
Drug Name:  Barnidipine
Molecular Formula:  C27H29N3O6
Canonical SMILES:  COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)O[C@H]1CCN(C1)Cc1ccccc1)C
Standard InCHI:  InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1
Standard InCHIKey:  VXMOONUMYLCFJD-DHLKQENFSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD6770

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
Intermediate Similarity 0.8028 NPC477979
Intermediate Similarity 0.799 NPC191310
Intermediate Similarity 0.7943 NPC132539
Intermediate Similarity 0.7897 NPC472291
Intermediate Similarity 0.787 NPC312645
Intermediate Similarity 0.7854 NPC220151
Intermediate Similarity 0.7854 NPC19692
Intermediate Similarity 0.7837 NPC199851
Intermediate Similarity 0.7837 NPC128265
Intermediate Similarity 0.7837 NPC254240
Intermediate Similarity 0.7837 NPC312870
Intermediate Similarity 0.7837 NPC294909
Intermediate Similarity 0.7772 NPC160381
Intermediate Similarity 0.7767 NPC118940
Intermediate Similarity 0.7756 NPC55493
Intermediate Similarity 0.7731 NPC89508
Intermediate Similarity 0.7718 NPC81802
Intermediate Similarity 0.7718 NPC247735
Intermediate Similarity 0.7718 NPC472210
Intermediate Similarity 0.7718 NPC269886
Intermediate Similarity 0.7718 NPC472295
Intermediate Similarity 0.7696 NPC196251
Intermediate Similarity 0.7696 NPC102338
Intermediate Similarity 0.7696 NPC111602
Intermediate Similarity 0.7696 NPC63199
Intermediate Similarity 0.7674 NPC123839
Intermediate Similarity 0.7667 NPC214428
Intermediate Similarity 0.7653 NPC313345
Intermediate Similarity 0.7653 NPC313796
Intermediate Similarity 0.7653 NPC314855
Intermediate Similarity 0.7653 NPC315638
Intermediate Similarity 0.7653 NPC277350
Intermediate Similarity 0.7644 NPC245916
Intermediate Similarity 0.7623 NPC21638
Intermediate Similarity 0.7617 NPC315545
Intermediate Similarity 0.7617 NPC314297
Intermediate Similarity 0.7596 NPC474121
Intermediate Similarity 0.7593 NPC314834
Intermediate Similarity 0.7581 NPC266249
Intermediate Similarity 0.758 NPC152768
Intermediate Similarity 0.758 NPC148183
Intermediate Similarity 0.758 NPC36405
Intermediate Similarity 0.756 NPC472293
Intermediate Similarity 0.7559 NPC165599
Intermediate Similarity 0.7536 NPC138370
Intermediate Similarity 0.7536 NPC472297
Intermediate Similarity 0.7536 NPC472296
Intermediate Similarity 0.7533 NPC474688
Intermediate Similarity 0.7522 NPC33949
Intermediate Similarity 0.7512 NPC162730
Intermediate Similarity 0.7489 NPC221100
Intermediate Similarity 0.7489 NPC234078
Intermediate Similarity 0.7488 NPC329858
Intermediate Similarity 0.7478 NPC57453
Intermediate Similarity 0.7465 NPC471944
Intermediate Similarity 0.7454 NPC244741
Intermediate Similarity 0.7453 NPC241024
Intermediate Similarity 0.7453 NPC103361
Intermediate Similarity 0.7453 NPC123395
Intermediate Similarity 0.7442 NPC314648
Intermediate Similarity 0.743 NPC474116
Intermediate Similarity 0.7429 NPC135950
Intermediate Similarity 0.7424 NPC475720
Intermediate Similarity 0.7424 NPC474192
Intermediate Similarity 0.7416 NPC472113
Intermediate Similarity 0.7416 NPC472292
Intermediate Similarity 0.7404 NPC314333
Intermediate Similarity 0.7404 NPC472112
Intermediate Similarity 0.7399 NPC52254
Intermediate Similarity 0.7393 NPC472116
Intermediate Similarity 0.7382 NPC475816
Intermediate Similarity 0.738 NPC474701
Intermediate Similarity 0.7379 NPC282103
Intermediate Similarity 0.7378 NPC477788
Intermediate Similarity 0.7366 NPC472099
Intermediate Similarity 0.7364 NPC475778
Intermediate Similarity 0.7364 NPC473493
Intermediate Similarity 0.7358 NPC141454
Intermediate Similarity 0.7354 NPC82070
Intermediate Similarity 0.7354 NPC473041
Intermediate Similarity 0.7354 NPC96321
Intermediate Similarity 0.7353 NPC469896
Intermediate Similarity 0.7352 NPC234999
Intermediate Similarity 0.735 NPC475844
Intermediate Similarity 0.7345 NPC475271
Intermediate Similarity 0.7325 NPC478078
Intermediate Similarity 0.7316 NPC473105
Intermediate Similarity 0.7311 NPC102592
Intermediate Similarity 0.7311 NPC79356
Intermediate Similarity 0.7301 NPC144452
Intermediate Similarity 0.7294 NPC4687
Intermediate Similarity 0.7294 NPC243850
Intermediate Similarity 0.7293 NPC311906
Intermediate Similarity 0.7291 NPC84347
Intermediate Similarity 0.7281 NPC185742
Intermediate Similarity 0.7281 NPC475847
Intermediate Similarity 0.7273 NPC175474
Intermediate Similarity 0.7269 NPC250807
Intermediate Similarity 0.7269 NPC229893
Intermediate Similarity 0.7269 NPC57797
Intermediate Similarity 0.7265 NPC85702
Intermediate Similarity 0.726 NPC39679
Intermediate Similarity 0.7257 NPC280799
Intermediate Similarity 0.7252 NPC39500
Intermediate Similarity 0.7249 NPC477787
Intermediate Similarity 0.7249 NPC328186
Intermediate Similarity 0.7249 NPC228377
Intermediate Similarity 0.7249 NPC122968
Intermediate Similarity 0.7248 NPC300156
Intermediate Similarity 0.7245 NPC36836
Intermediate Similarity 0.7245 NPC63370
Intermediate Similarity 0.7243 NPC67288
Intermediate Similarity 0.7237 NPC473850
Intermediate Similarity 0.7235 NPC317572
Intermediate Similarity 0.7229 NPC316841
Intermediate Similarity 0.7229 NPC260434
Intermediate Similarity 0.7228 NPC249614
Intermediate Similarity 0.7217 NPC66777
Intermediate Similarity 0.7217 NPC274640
Intermediate Similarity 0.7217 NPC471762
Intermediate Similarity 0.7217 NPC192306
Intermediate Similarity 0.7212 NPC323969
Intermediate Similarity 0.7202 NPC478083
Intermediate Similarity 0.7193 NPC51388
Intermediate Similarity 0.719 NPC221873
Intermediate Similarity 0.7188 NPC469928
Intermediate Similarity 0.7188 NPC476114
Intermediate Similarity 0.7188 NPC330009
Intermediate Similarity 0.7184 NPC191489
Intermediate Similarity 0.7176 NPC313985
Intermediate Similarity 0.7176 NPC49196
Intermediate Similarity 0.7176 NPC195461
Intermediate Similarity 0.7176 NPC79129
Intermediate Similarity 0.7176 NPC249150
Intermediate Similarity 0.7176 NPC81654
Intermediate Similarity 0.7174 NPC157931
Intermediate Similarity 0.7174 NPC146824
Intermediate Similarity 0.7169 NPC238457
Intermediate Similarity 0.7168 NPC74360
Intermediate Similarity 0.7163 NPC52557
Intermediate Similarity 0.7162 NPC87413
Intermediate Similarity 0.7156 NPC472285
Intermediate Similarity 0.7156 NPC469489
Intermediate Similarity 0.7156 NPC169402
Intermediate Similarity 0.7155 NPC292416
Intermediate Similarity 0.7155 NPC473689
Intermediate Similarity 0.7155 NPC267853
Intermediate Similarity 0.7143 NPC475362
Intermediate Similarity 0.7143 NPC4421
Intermediate Similarity 0.7143 NPC118228
Intermediate Similarity 0.7137 NPC225279
Intermediate Similarity 0.7137 NPC39370
Intermediate Similarity 0.7137 NPC100734
Intermediate Similarity 0.7137 NPC316411
Intermediate Similarity 0.7137 NPC315634
Intermediate Similarity 0.7137 NPC165964
Intermediate Similarity 0.7137 NPC475406
Intermediate Similarity 0.7137 NPC182222
Intermediate Similarity 0.7137 NPC88923
Intermediate Similarity 0.7136 NPC249583
Intermediate Similarity 0.7136 NPC474905
Intermediate Similarity 0.7131 NPC148889
Intermediate Similarity 0.713 NPC473506
Intermediate Similarity 0.713 NPC323551
Intermediate Similarity 0.713 NPC280473
Intermediate Similarity 0.7129 NPC470894
Intermediate Similarity 0.7129 NPC133003
Intermediate Similarity 0.7124 NPC6576
Intermediate Similarity 0.7124 NPC75600
Intermediate Similarity 0.7124 NPC184408
Intermediate Similarity 0.7124 NPC473089
Intermediate Similarity 0.7124 NPC473115
Intermediate Similarity 0.7124 NPC281049
Intermediate Similarity 0.7124 NPC244897
Intermediate Similarity 0.7124 NPC319880
Intermediate Similarity 0.7124 NPC473186
Intermediate Similarity 0.7124 NPC158020
Intermediate Similarity 0.7124 NPC244839
Intermediate Similarity 0.7124 NPC212768
Intermediate Similarity 0.7124 NPC320324
Intermediate Similarity 0.7123 NPC289086
Intermediate Similarity 0.7118 NPC76565
Intermediate Similarity 0.7117 NPC471304
Intermediate Similarity 0.7111 NPC74969
Intermediate Similarity 0.7107 NPC473800
Intermediate Similarity 0.7106 NPC38959
Intermediate Similarity 0.7106 NPC327904
Intermediate Similarity 0.7104 NPC470280
Intermediate Similarity 0.71 NPC475600
Intermediate Similarity 0.71 NPC476110
Intermediate Similarity 0.71 NPC475631
Intermediate Similarity 0.71 NPC87152
Intermediate Similarity 0.7098 NPC51008
Intermediate Similarity 0.7098 NPC41724
Intermediate Similarity 0.7094 NPC284888
Intermediate Similarity 0.7094 NPC237702
Intermediate Similarity 0.7091 NPC45190
Intermediate Similarity 0.7091 NPC82053
Intermediate Similarity 0.7087 NPC475137
Intermediate Similarity 0.7087 NPC475498

Drug Structure

External Identifiers

TTD  
DrugBank   DB09227
ChEMBL   CHEMBL2103761
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI   135793
CAS Number  104713-75-9

Drug Properties

Molecular Weight  491.21
ALogP  0.4652
MLogP  3.44
XLogP  6.856
HDA  6
HBD  1
Rotatable Bonds  13
TPSA  114.77
RO5 Violation  1