Drug Information

Drug ID:  NPD7311
Drug Name:  Buprenorphine
Molecular Formula:  C29H41NO4
Canonical SMILES:  CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O
Standard InCHI:  InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1
Standard InCHIKey:  RMRJXGBAOAMLHD-IHFGGWKQSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; DrugBank; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD7311

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 NPC305847
High Similarity 0.9939 NPC302449
High Similarity 0.9152 NPC124657
High Similarity 0.8727 NPC180756
High Similarity 0.8727 NPC323443
High Similarity 0.8613 NPC329969
Intermediate Similarity 0.8466 NPC99179
Intermediate Similarity 0.843 NPC145832
Intermediate Similarity 0.843 NPC306555
Intermediate Similarity 0.843 NPC474931
Intermediate Similarity 0.843 NPC117188
Intermediate Similarity 0.843 NPC81218
Intermediate Similarity 0.843 NPC205421
Intermediate Similarity 0.843 NPC158376
Intermediate Similarity 0.843 NPC12053
Intermediate Similarity 0.8333 NPC201055
Intermediate Similarity 0.8333 NPC64576
Intermediate Similarity 0.8333 NPC151470
Intermediate Similarity 0.8333 NPC254045
Intermediate Similarity 0.8314 NPC306843
Intermediate Similarity 0.8314 NPC253043
Intermediate Similarity 0.8314 NPC196447
Intermediate Similarity 0.8314 NPC96603
Intermediate Similarity 0.8314 NPC477563
Intermediate Similarity 0.8314 NPC212794
Intermediate Similarity 0.8314 NPC13504
Intermediate Similarity 0.8314 NPC136508
Intermediate Similarity 0.8314 NPC78222
Intermediate Similarity 0.8305 NPC114364
Intermediate Similarity 0.8305 NPC320223
Intermediate Similarity 0.8256 NPC1229
Intermediate Similarity 0.8256 NPC324144
Intermediate Similarity 0.8246 NPC205167
Intermediate Similarity 0.8246 NPC249274
Intermediate Similarity 0.8216 NPC66909
Intermediate Similarity 0.8192 NPC229166
Intermediate Similarity 0.8192 NPC128560
Intermediate Similarity 0.8192 NPC199465
Intermediate Similarity 0.8182 NPC239775
Intermediate Similarity 0.8152 NPC478093
Intermediate Similarity 0.814 NPC18402
Intermediate Similarity 0.814 NPC27410
Intermediate Similarity 0.814 NPC166014
Intermediate Similarity 0.8136 NPC192135
Intermediate Similarity 0.8136 NPC477020
Intermediate Similarity 0.8136 NPC66341
Intermediate Similarity 0.8125 NPC118274
Intermediate Similarity 0.8125 NPC168753
Intermediate Similarity 0.8111 NPC115906
Intermediate Similarity 0.8108 NPC473589
Intermediate Similarity 0.8108 NPC478091
Intermediate Similarity 0.8108 NPC478092
Intermediate Similarity 0.8108 NPC30182
Intermediate Similarity 0.8103 NPC3375
Intermediate Similarity 0.8103 NPC255607
Intermediate Similarity 0.8095 NPC97086
Intermediate Similarity 0.8077 NPC214629
Intermediate Similarity 0.807 NPC147091
Intermediate Similarity 0.8068 NPC83198
Intermediate Similarity 0.8068 NPC204908
Intermediate Similarity 0.8066 NPC248642
Intermediate Similarity 0.8035 NPC4304
Intermediate Similarity 0.8034 NPC232386
Intermediate Similarity 0.8034 NPC152680
Intermediate Similarity 0.8034 NPC190783
Intermediate Similarity 0.8023 NPC69712
Intermediate Similarity 0.8023 NPC476572
Intermediate Similarity 0.8023 NPC40389
Intermediate Similarity 0.8023 NPC26240
Intermediate Similarity 0.8023 NPC148014
Intermediate Similarity 0.8023 NPC78359
Intermediate Similarity 0.8023 NPC315707
Intermediate Similarity 0.8023 NPC477562
Intermediate Similarity 0.8023 NPC65490
Intermediate Similarity 0.8022 NPC135772
Intermediate Similarity 0.8022 NPC156576
Intermediate Similarity 0.8011 NPC286119
Intermediate Similarity 0.8 NPC67346
Intermediate Similarity 0.8 NPC294790
Intermediate Similarity 0.8 NPC475754
Intermediate Similarity 0.8 NPC232533
Intermediate Similarity 0.8 NPC148693
Intermediate Similarity 0.8 NPC118633
Intermediate Similarity 0.7989 NPC22115
Intermediate Similarity 0.7989 NPC275680
Intermediate Similarity 0.7967 NPC285931
Intermediate Similarity 0.7967 NPC328155
Intermediate Similarity 0.7967 NPC251735
Intermediate Similarity 0.7967 NPC229373
Intermediate Similarity 0.7967 NPC8836
Intermediate Similarity 0.7967 NPC271013
Intermediate Similarity 0.7967 NPC54654
Intermediate Similarity 0.7967 NPC290582
Intermediate Similarity 0.7967 NPC217748
Intermediate Similarity 0.7967 NPC7715
Intermediate Similarity 0.7967 NPC42663
Intermediate Similarity 0.7967 NPC279228
Intermediate Similarity 0.7967 NPC104196
Intermediate Similarity 0.7967 NPC239824
Intermediate Similarity 0.7967 NPC222661
Intermediate Similarity 0.7967 NPC15414
Intermediate Similarity 0.7967 NPC182052
Intermediate Similarity 0.7967 NPC258657
Intermediate Similarity 0.7967 NPC181796
Intermediate Similarity 0.7967 NPC116284
Intermediate Similarity 0.7967 NPC49075
Intermediate Similarity 0.7967 NPC30779
Intermediate Similarity 0.7967 NPC90998
Intermediate Similarity 0.7967 NPC223690
Intermediate Similarity 0.7967 NPC311973
Intermediate Similarity 0.7967 NPC290005
Intermediate Similarity 0.7967 NPC185639
Intermediate Similarity 0.7956 NPC126284
Intermediate Similarity 0.7956 NPC474507
Intermediate Similarity 0.7955 NPC13916
Intermediate Similarity 0.7955 NPC264850
Intermediate Similarity 0.7946 NPC206900
Intermediate Similarity 0.7935 NPC116465
Intermediate Similarity 0.7935 NPC212237
Intermediate Similarity 0.7931 NPC226428
Intermediate Similarity 0.7923 NPC254441
Intermediate Similarity 0.7923 NPC274716
Intermediate Similarity 0.7923 NPC167116
Intermediate Similarity 0.7919 NPC129603
Intermediate Similarity 0.7912 NPC477561
Intermediate Similarity 0.7912 NPC298339
Intermediate Similarity 0.7912 NPC155442
Intermediate Similarity 0.7912 NPC476574
Intermediate Similarity 0.7912 NPC312918
Intermediate Similarity 0.791 NPC298979
Intermediate Similarity 0.791 NPC247389
Intermediate Similarity 0.7907 NPC5238
Intermediate Similarity 0.7907 NPC39701
Intermediate Similarity 0.7907 NPC469817
Intermediate Similarity 0.7907 NPC325871
Intermediate Similarity 0.7907 NPC172765
Intermediate Similarity 0.7907 NPC110416
Intermediate Similarity 0.7907 NPC295691
Intermediate Similarity 0.7907 NPC184026
Intermediate Similarity 0.7907 NPC99659
Intermediate Similarity 0.7907 NPC2413
Intermediate Similarity 0.7907 NPC193949
Intermediate Similarity 0.7907 NPC127674
Intermediate Similarity 0.7907 NPC278799
Intermediate Similarity 0.7907 NPC204828
Intermediate Similarity 0.7907 NPC189266
Intermediate Similarity 0.7907 NPC276588
Intermediate Similarity 0.7907 NPC54379
Intermediate Similarity 0.7907 NPC207757
Intermediate Similarity 0.7907 NPC249797
Intermediate Similarity 0.7906 NPC243483
Intermediate Similarity 0.7906 NPC140577
Intermediate Similarity 0.7906 NPC43069
Intermediate Similarity 0.7898 NPC24465
Intermediate Similarity 0.7886 NPC60186
Intermediate Similarity 0.788 NPC16357
Intermediate Similarity 0.788 NPC302245
Intermediate Similarity 0.788 NPC95426
Intermediate Similarity 0.787 NPC476571
Intermediate Similarity 0.787 NPC246587
Intermediate Similarity 0.787 NPC135538
Intermediate Similarity 0.787 NPC147390
Intermediate Similarity 0.787 NPC24233
Intermediate Similarity 0.787 NPC428
Intermediate Similarity 0.7869 NPC233718
Intermediate Similarity 0.7861 NPC24260
Intermediate Similarity 0.7857 NPC32154
Intermediate Similarity 0.7853 NPC317272
Intermediate Similarity 0.7853 NPC219341
Intermediate Similarity 0.7853 NPC256012
Intermediate Similarity 0.7853 NPC250846
Intermediate Similarity 0.7853 NPC476432
Intermediate Similarity 0.7853 NPC81247
Intermediate Similarity 0.7853 NPC268503
Intermediate Similarity 0.7853 NPC35627
Intermediate Similarity 0.7853 NPC24264
Intermediate Similarity 0.7853 NPC476573
Intermediate Similarity 0.7853 NPC240841
Intermediate Similarity 0.7853 NPC42549
Intermediate Similarity 0.7849 NPC82763
Intermediate Similarity 0.7845 NPC148709
Intermediate Similarity 0.7845 NPC476577
Intermediate Similarity 0.7845 NPC173416
Intermediate Similarity 0.7841 NPC218614
Intermediate Similarity 0.7838 NPC139783
Intermediate Similarity 0.7838 NPC65312
Intermediate Similarity 0.7838 NPC214116
Intermediate Similarity 0.7833 NPC2314
Intermediate Similarity 0.7824 NPC477565
Intermediate Similarity 0.7824 NPC103379
Intermediate Similarity 0.7811 NPC179825
Intermediate Similarity 0.7811 NPC191376
Intermediate Similarity 0.7811 NPC321505
Intermediate Similarity 0.7809 NPC181653
Intermediate Similarity 0.7809 NPC150879
Intermediate Similarity 0.7809 NPC210140
Intermediate Similarity 0.7809 NPC190332
Intermediate Similarity 0.7809 NPC252960
Intermediate Similarity 0.7802 NPC15919
Intermediate Similarity 0.7797 NPC16805

Drug Structure

External Identifiers

TTD   DAP001353; DAP000073
DrugBank   DB00921
ChEMBL   CHEMBL560511
IUPHAR/BPS   1670
PharmaGKB   PA448685
KEGG Drug   D07132
PubChem CID   644073
ChEBI   3216
CAS Number  52485-79-7

Drug Properties

Molecular Weight  467.30
ALogP  0.8142
MLogP  4.1
XLogP  3.187
HDA  5
HBD  2
Rotatable Bonds  12
TPSA  62.16
RO5 Violation  0