Drug Information

Drug ID:  NPD8252
Drug Name:  Metocurine
Molecular Formula:  C40H48N2O6
Canonical SMILES:  COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+]([C@H]3Cc1ccc(Oc3c4[C@@H](C2)[N+](C)(C)CCc4cc(c3OC)OC)cc1)(C)C
Standard InCHI:  InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1
Standard InCHIKey:  JFXBEKISTKFVAB-AJQTZOPKSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8252

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 NPC317145
High Similarity 1.0 NPC227060
High Similarity 1.0 NPC198498
High Similarity 1.0 NPC76682
High Similarity 1.0 NPC115284
High Similarity 1.0 NPC10908
High Similarity 1.0 NPC276890
High Similarity 1.0 NPC317439
High Similarity 1.0 NPC63646
High Similarity 0.9937 NPC251580
High Similarity 0.9937 NPC41376
High Similarity 0.9937 NPC129518
High Similarity 0.9937 NPC12424
High Similarity 0.9812 NPC293093
High Similarity 0.9691 NPC243454
High Similarity 0.9691 NPC475479
High Similarity 0.9632 NPC239584
High Similarity 0.9573 NPC182052
High Similarity 0.9573 NPC222661
High Similarity 0.9573 NPC258657
High Similarity 0.9573 NPC223690
High Similarity 0.9573 NPC90998
High Similarity 0.9573 NPC104196
High Similarity 0.9573 NPC271013
High Similarity 0.9573 NPC73492
High Similarity 0.9573 NPC15414
High Similarity 0.9573 NPC311973
High Similarity 0.9573 NPC181796
High Similarity 0.9573 NPC328155
High Similarity 0.9573 NPC279228
High Similarity 0.9573 NPC7715
High Similarity 0.9573 NPC185639
High Similarity 0.9573 NPC49075
High Similarity 0.9573 NPC42663
High Similarity 0.9573 NPC8836
High Similarity 0.9573 NPC239824
High Similarity 0.9573 NPC290582
High Similarity 0.9573 NPC299990
High Similarity 0.9573 NPC229373
High Similarity 0.9573 NPC285931
High Similarity 0.9573 NPC217748
High Similarity 0.9573 NPC290005
High Similarity 0.9573 NPC251735
High Similarity 0.9573 NPC54654
High Similarity 0.9515 NPC167116
High Similarity 0.9515 NPC274716
High Similarity 0.9515 NPC254441
High Similarity 0.9512 NPC286119
High Similarity 0.9458 NPC302245
High Similarity 0.9458 NPC95426
High Similarity 0.9458 NPC16357
High Similarity 0.9455 NPC30779
High Similarity 0.9401 NPC139783
High Similarity 0.9401 NPC116465
High Similarity 0.9401 NPC212237
High Similarity 0.9401 NPC65312
High Similarity 0.9398 NPC302275
High Similarity 0.9345 NPC22115
High Similarity 0.9345 NPC275680
High Similarity 0.9341 NPC249996
High Similarity 0.9299 NPC25084
High Similarity 0.9299 NPC247639
High Similarity 0.929 NPC48490
High Similarity 0.929 NPC206900
High Similarity 0.929 NPC82457
High Similarity 0.929 NPC11296
High Similarity 0.929 NPC175890
High Similarity 0.929 NPC274661
High Similarity 0.929 NPC281581
High Similarity 0.9277 NPC195538
High Similarity 0.9235 NPC475597
High Similarity 0.9235 NPC191132
High Similarity 0.9235 NPC473716
High Similarity 0.9235 NPC60295
High Similarity 0.9222 NPC476202
High Similarity 0.9181 NPC24260
High Similarity 0.9172 NPC14507
High Similarity 0.9172 NPC47077
High Similarity 0.9128 NPC256124
High Similarity 0.907 NPC478093
High Similarity 0.903 NPC10871
High Similarity 0.9017 NPC30182
High Similarity 0.9017 NPC473589
High Similarity 0.9017 NPC478091
High Similarity 0.9017 NPC478092
High Similarity 0.9012 NPC475393
High Similarity 0.8908 NPC85381
High Similarity 0.8902 NPC264850
High Similarity 0.8902 NPC268503
High Similarity 0.8902 NPC42549
High Similarity 0.8902 NPC256012
High Similarity 0.8902 NPC250846
High Similarity 0.8902 NPC318805
High Similarity 0.8902 NPC41122
High Similarity 0.8902 NPC240841
High Similarity 0.8902 NPC317272
High Similarity 0.8902 NPC13916
High Similarity 0.887 NPC475654
High Similarity 0.8841 NPC24465
High Similarity 0.8807 NPC234318
High Similarity 0.8795 NPC204908
High Similarity 0.8795 NPC83198
High Similarity 0.879 NPC210437
High Similarity 0.879 NPC476144
High Similarity 0.879 NPC106295
High Similarity 0.879 NPC51957
High Similarity 0.879 NPC16107
High Similarity 0.8734 NPC7467
High Similarity 0.8722 NPC254581
High Similarity 0.8642 NPC123323
High Similarity 0.8639 NPC190783
High Similarity 0.8639 NPC232386
High Similarity 0.8639 NPC152680
High Similarity 0.858 NPC108434
High Similarity 0.858 NPC475215
High Similarity 0.8535 NPC136860
High Similarity 0.8535 NPC128019
High Similarity 0.8535 NPC476567
Intermediate Similarity 0.8424 NPC476572
Intermediate Similarity 0.8415 NPC249797
Intermediate Similarity 0.8415 NPC295691
Intermediate Similarity 0.8415 NPC127674
Intermediate Similarity 0.8415 NPC469817
Intermediate Similarity 0.8415 NPC325871
Intermediate Similarity 0.8415 NPC276588
Intermediate Similarity 0.8415 NPC99659
Intermediate Similarity 0.8415 NPC2413
Intermediate Similarity 0.8415 NPC138487
Intermediate Similarity 0.8415 NPC278799
Intermediate Similarity 0.8415 NPC5238
Intermediate Similarity 0.8415 NPC184026
Intermediate Similarity 0.8415 NPC204828
Intermediate Similarity 0.8415 NPC216459
Intermediate Similarity 0.8415 NPC54379
Intermediate Similarity 0.8415 NPC207757
Intermediate Similarity 0.8415 NPC193949
Intermediate Similarity 0.8415 NPC110416
Intermediate Similarity 0.8415 NPC39701
Intermediate Similarity 0.8415 NPC172765
Intermediate Similarity 0.8415 NPC189266
Intermediate Similarity 0.8415 NPC41178
Intermediate Similarity 0.8408 NPC213206
Intermediate Similarity 0.8408 NPC188163
Intermediate Similarity 0.8408 NPC328750
Intermediate Similarity 0.8408 NPC474915
Intermediate Similarity 0.8402 NPC204947
Intermediate Similarity 0.8364 NPC146288
Intermediate Similarity 0.8363 NPC19520
Intermediate Similarity 0.8363 NPC149090
Intermediate Similarity 0.8363 NPC239775
Intermediate Similarity 0.8344 NPC314682
Intermediate Similarity 0.8333 NPC92541
Intermediate Similarity 0.8323 NPC230956
Intermediate Similarity 0.8323 NPC271388
Intermediate Similarity 0.8323 NPC119649
Intermediate Similarity 0.8323 NPC235143
Intermediate Similarity 0.8323 NPC205255
Intermediate Similarity 0.8304 NPC118274
Intermediate Similarity 0.8304 NPC168753
Intermediate Similarity 0.8303 NPC244112
Intermediate Similarity 0.8303 NPC187022
Intermediate Similarity 0.8303 NPC80129
Intermediate Similarity 0.8286 NPC257269
Intermediate Similarity 0.8286 NPC230276
Intermediate Similarity 0.8274 NPC80759
Intermediate Similarity 0.8274 NPC79402
Intermediate Similarity 0.8263 NPC7393
Intermediate Similarity 0.8263 NPC221864
Intermediate Similarity 0.8253 NPC234392
Intermediate Similarity 0.8253 NPC31311
Intermediate Similarity 0.8232 NPC326316
Intermediate Similarity 0.8232 NPC81733
Intermediate Similarity 0.8229 NPC119068
Intermediate Similarity 0.8229 NPC40496
Intermediate Similarity 0.822 NPC38964
Intermediate Similarity 0.821 NPC476151
Intermediate Similarity 0.821 NPC144863
Intermediate Similarity 0.8198 NPC75958
Intermediate Similarity 0.8171 NPC220858
Intermediate Similarity 0.8171 NPC97221
Intermediate Similarity 0.8171 NPC151895
Intermediate Similarity 0.8171 NPC192768
Intermediate Similarity 0.8171 NPC88249
Intermediate Similarity 0.8166 NPC60186
Intermediate Similarity 0.8156 NPC208890
Intermediate Similarity 0.8155 NPC216816
Intermediate Similarity 0.8148 NPC473934
Intermediate Similarity 0.8144 NPC180756
Intermediate Similarity 0.8144 NPC323443
Intermediate Similarity 0.8135 NPC82056
Intermediate Similarity 0.8129 NPC24264
Intermediate Similarity 0.8129 NPC476432
Intermediate Similarity 0.8125 NPC474507
Intermediate Similarity 0.8114 NPC241704
Intermediate Similarity 0.811 NPC103379
Intermediate Similarity 0.811 NPC477565
Intermediate Similarity 0.8103 NPC2314
Intermediate Similarity 0.8086 NPC185838
Intermediate Similarity 0.8081 NPC145832
Intermediate Similarity 0.8081 NPC158376

Drug Structure

External Identifiers

TTD   DAP000352; DAP000824
DrugBank   DB01336
ChEMBL   CHEMBL1259
IUPHAR/BPS  
PharmaGKB   PA164749507
KEGG Drug  
PubChem CID   24244
ChEBI   6900
CAS Number  5152-30-7

Drug Properties

Molecular Weight  652.35
ALogP  -2.4356
MLogP  4.98
XLogP  5.716
HDA  0
HBD  0
Rotatable Bonds  12
TPSA  55.38
RO5 Violation  1