Drug Information

Drug ID:  NPD7813
Drug Name:  Gadofosveset trisodium
Molecular Formula:  C33H44N3O14P.Gd.3Na
Canonical SMILES:  [O-]C(=O)CN(C(CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])COP(=O)(OC1CCC(CC1)(c1ccccc1)c1ccccc1)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Gd+3]
Standard InCHI:  InChI=1S/C33H44N3O14P.Gd.3Na/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25;;;;/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;/q;+3;3*+1/p-6
Standard InCHIKey:  XGOSYNSWSRUASG-UHFFFAOYSA-H
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD7813

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 0.7368 NPC136453
Intermediate Similarity 0.7313 NPC105114
Intermediate Similarity 0.7313 NPC239990
Intermediate Similarity 0.7313 NPC152850
Intermediate Similarity 0.7313 NPC89923
Intermediate Similarity 0.7313 NPC71933
Intermediate Similarity 0.7153 NPC157311
Intermediate Similarity 0.7101 NPC44805
Intermediate Similarity 0.7101 NPC8761
Remote Similarity 0.6944 NPC161069
Remote Similarity 0.6901 NPC127741
Remote Similarity 0.6806 NPC476259
Remote Similarity 0.6759 NPC168113
Remote Similarity 0.6757 NPC138775
Remote Similarity 0.6738 NPC246079
Remote Similarity 0.6721 NPC322598
Remote Similarity 0.6712 NPC197682
Remote Similarity 0.6712 NPC176226
Remote Similarity 0.6691 NPC319766
Remote Similarity 0.669 NPC313663
Remote Similarity 0.6667 NPC45777
Remote Similarity 0.6667 NPC477061
Remote Similarity 0.6642 NPC470546
Remote Similarity 0.6622 NPC5620
Remote Similarity 0.6622 NPC209509
Remote Similarity 0.6617 NPC470544
Remote Similarity 0.6599 NPC139326
Remote Similarity 0.6589 NPC65855
Remote Similarity 0.6589 NPC292758
Remote Similarity 0.6575 NPC239762
Remote Similarity 0.6575 NPC163392
Remote Similarity 0.6567 NPC470545
Remote Similarity 0.6554 NPC475128
Remote Similarity 0.6552 NPC475710
Remote Similarity 0.6552 NPC478140
Remote Similarity 0.6547 NPC47667
Remote Similarity 0.6531 NPC469426
Remote Similarity 0.6531 NPC263493
Remote Similarity 0.6531 NPC469427
Remote Similarity 0.6531 NPC269398
Remote Similarity 0.6525 NPC473322
Remote Similarity 0.6522 NPC46427
Remote Similarity 0.649 NPC105717
Remote Similarity 0.6462 NPC158854
Remote Similarity 0.6449 NPC252878
Remote Similarity 0.6447 NPC129666
Remote Similarity 0.6438 NPC471265
Remote Similarity 0.6438 NPC471264
Remote Similarity 0.6438 NPC68865
Remote Similarity 0.6434 NPC255447
Remote Similarity 0.6429 NPC477248
Remote Similarity 0.6429 NPC477249
Remote Similarity 0.6429 NPC122590
Remote Similarity 0.6424 NPC145113
Remote Similarity 0.6424 NPC260194
Remote Similarity 0.6408 NPC111428
Remote Similarity 0.6406 NPC473418
Remote Similarity 0.6403 NPC35996
Remote Similarity 0.64 NPC473922
Remote Similarity 0.6397 NPC310467
Remote Similarity 0.6395 NPC132636
Remote Similarity 0.6382 NPC473541
Remote Similarity 0.6377 NPC314192
Remote Similarity 0.6377 NPC71684
Remote Similarity 0.6364 NPC69496
Remote Similarity 0.6349 NPC316797
Remote Similarity 0.6345 NPC287401
Remote Similarity 0.634 NPC94602
Remote Similarity 0.6333 NPC476978
Remote Similarity 0.6331 NPC84281
Remote Similarity 0.6331 NPC291027
Remote Similarity 0.6331 NPC169485
Remote Similarity 0.6331 NPC213126
Remote Similarity 0.6331 NPC317474
Remote Similarity 0.6324 NPC169328
Remote Similarity 0.6323 NPC286551
Remote Similarity 0.6316 NPC329761
Remote Similarity 0.6316 NPC475578
Remote Similarity 0.6316 NPC225648
Remote Similarity 0.6312 NPC474847
Remote Similarity 0.6304 NPC478014
Remote Similarity 0.6304 NPC476990
Remote Similarity 0.6304 NPC478015
Remote Similarity 0.6304 NPC478016
Remote Similarity 0.6294 NPC40488
Remote Similarity 0.6291 NPC315266
Remote Similarity 0.6289 NPC471527
Remote Similarity 0.6284 NPC92784
Remote Similarity 0.6284 NPC98424
Remote Similarity 0.6284 NPC470884
Remote Similarity 0.6284 NPC178662
Remote Similarity 0.6284 NPC476133
Remote Similarity 0.6282 NPC275839
Remote Similarity 0.6279 NPC476198
Remote Similarity 0.6277 NPC314992
Remote Similarity 0.6277 NPC237420
Remote Similarity 0.6276 NPC246913
Remote Similarity 0.6259 NPC202521
Remote Similarity 0.625 NPC262077
Remote Similarity 0.625 NPC73644
Remote Similarity 0.625 NPC2265
Remote Similarity 0.6241 NPC222466
Remote Similarity 0.6234 NPC2501
Remote Similarity 0.6233 NPC233910
Remote Similarity 0.6233 NPC245836
Remote Similarity 0.6225 NPC315283
Remote Similarity 0.6225 NPC314388
Remote Similarity 0.6222 NPC473869
Remote Similarity 0.6218 NPC473341
Remote Similarity 0.6214 NPC473749
Remote Similarity 0.6209 NPC135121
Remote Similarity 0.6209 NPC328824
Remote Similarity 0.6207 NPC130309
Remote Similarity 0.6205 NPC476227
Remote Similarity 0.6202 NPC113326
Remote Similarity 0.6202 NPC88267
Remote Similarity 0.6202 NPC194390
Remote Similarity 0.6202 NPC224610
Remote Similarity 0.6197 NPC101719
Remote Similarity 0.619 NPC132847
Remote Similarity 0.6187 NPC190663
Remote Similarity 0.6184 NPC313867
Remote Similarity 0.6184 NPC316008
Remote Similarity 0.6183 NPC21929
Remote Similarity 0.617 NPC6975
Remote Similarity 0.6169 NPC240848
Remote Similarity 0.6165 NPC319579
Remote Similarity 0.6159 NPC89324
Remote Similarity 0.6154 NPC477937
Remote Similarity 0.6154 NPC67043
Remote Similarity 0.6154 NPC162104
Remote Similarity 0.6144 NPC314358
Remote Similarity 0.6142 NPC221825
Remote Similarity 0.6133 NPC268841
Remote Similarity 0.6133 NPC46098
Remote Similarity 0.6133 NPC307357
Remote Similarity 0.6131 NPC239357
Remote Similarity 0.6129 NPC476757
Remote Similarity 0.6127 NPC307020
Remote Similarity 0.6127 NPC285394
Remote Similarity 0.6127 NPC22746
Remote Similarity 0.6122 NPC244866
Remote Similarity 0.6121 NPC40234
Remote Similarity 0.6118 NPC52748
Remote Similarity 0.6116 NPC325441
Remote Similarity 0.6111 NPC471052
Remote Similarity 0.6111 NPC199738
Remote Similarity 0.6111 NPC471051
Remote Similarity 0.6111 NPC471053
Remote Similarity 0.6111 NPC210950
Remote Similarity 0.6111 NPC311242
Remote Similarity 0.6108 NPC158277
Remote Similarity 0.6103 NPC246904
Remote Similarity 0.6099 NPC160493
Remote Similarity 0.6098 NPC294516
Remote Similarity 0.6098 NPC107938
Remote Similarity 0.6094 NPC228400
Remote Similarity 0.6094 NPC214200
Remote Similarity 0.6094 NPC474582
Remote Similarity 0.609 NPC475168
Remote Similarity 0.609 NPC473491
Remote Similarity 0.609 NPC7817
Remote Similarity 0.6087 NPC84129
Remote Similarity 0.6084 NPC230611
Remote Similarity 0.6084 NPC4974
Remote Similarity 0.6081 NPC64897
Remote Similarity 0.6081 NPC90693
Remote Similarity 0.6078 NPC477217
Remote Similarity 0.6078 NPC266741
Remote Similarity 0.6078 NPC201244
Remote Similarity 0.6074 NPC273814
Remote Similarity 0.6074 NPC63931
Remote Similarity 0.6071 NPC80150
Remote Similarity 0.6069 NPC469666
Remote Similarity 0.6067 NPC77992
Remote Similarity 0.6062 NPC197743
Remote Similarity 0.6062 NPC324850
Remote Similarity 0.6062 NPC297145
Remote Similarity 0.6062 NPC217801
Remote Similarity 0.6058 NPC473573
Remote Similarity 0.6058 NPC473507
Remote Similarity 0.6058 NPC101139
Remote Similarity 0.6056 NPC474082
Remote Similarity 0.6056 NPC175726
Remote Similarity 0.6054 NPC257390
Remote Similarity 0.6053 NPC57976
Remote Similarity 0.6051 NPC233702
Remote Similarity 0.6051 NPC470274
Remote Similarity 0.6048 NPC248670
Remote Similarity 0.6043 NPC473860
Remote Similarity 0.6042 NPC473111
Remote Similarity 0.6042 NPC473110
Remote Similarity 0.604 NPC474855
Remote Similarity 0.604 NPC151706
Remote Similarity 0.604 NPC475598
Remote Similarity 0.604 NPC118099
Remote Similarity 0.604 NPC76785
Remote Similarity 0.604 NPC474787
Remote Similarity 0.604 NPC9687
Remote Similarity 0.604 NPC475318

Drug Structure

External Identifiers

TTD  
DrugBank   DB06705
ChEMBL   CHEMBL1908362
IUPHAR/BPS  
PharmaGKB   PA165958378
KEGG Drug   D04286
PubChem CID  
ChEBI  
CAS Number  193901-90-5

Drug Properties

Molecular Weight  731.21
ALogP  -7.358
MLogP  3.11
XLogP  1.648
HDA  17
HBD  0
Rotatable Bonds  29
TPSA  278.77
RO5 Violation  2