Drug Information

Drug ID:  NPD7814
Drug Name:  Gadofosveset
Molecular Formula:  C33H44N3O14P.Gd
Canonical SMILES:  OC(=O)CN([C@H](CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O)COP(=O)(OC1CCC(CC1)(c1ccccc1)c1ccccc1)O)CC(=O)O.[Gd+3]
Standard InCHI:  InChI=1S/C33H44N3O14P.Gd/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/t26-;/m1./s1
Standard InCHIKey:  ZSDLYSDDELEVDD-UFTMZEDQSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7814

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 0.7259 NPC136453
Intermediate Similarity 0.7206 NPC89923
Intermediate Similarity 0.7206 NPC239990
Intermediate Similarity 0.7206 NPC71933
Intermediate Similarity 0.7206 NPC105114
Intermediate Similarity 0.7206 NPC152850
Intermediate Similarity 0.7083 NPC161069
Intermediate Similarity 0.705 NPC157311
Intermediate Similarity 0.7042 NPC127741
Intermediate Similarity 0.7 NPC8761
Intermediate Similarity 0.7 NPC44805
Remote Similarity 0.6944 NPC476259
Remote Similarity 0.6897 NPC168113
Remote Similarity 0.6892 NPC138775
Remote Similarity 0.6879 NPC246079
Remote Similarity 0.6849 NPC197682
Remote Similarity 0.6849 NPC176226
Remote Similarity 0.6835 NPC319766
Remote Similarity 0.6831 NPC313663
Remote Similarity 0.6815 NPC45777
Remote Similarity 0.6815 NPC477061
Remote Similarity 0.6791 NPC470546
Remote Similarity 0.6767 NPC470544
Remote Similarity 0.6757 NPC5620
Remote Similarity 0.6757 NPC209509
Remote Similarity 0.6744 NPC292758
Remote Similarity 0.6744 NPC65855
Remote Similarity 0.6735 NPC139326
Remote Similarity 0.6716 NPC470545
Remote Similarity 0.6712 NPC163392
Remote Similarity 0.6712 NPC239762
Remote Similarity 0.6691 NPC47667
Remote Similarity 0.669 NPC478140
Remote Similarity 0.6667 NPC263493
Remote Similarity 0.6667 NPC469426
Remote Similarity 0.6667 NPC469427
Remote Similarity 0.6667 NPC473322
Remote Similarity 0.6667 NPC46427
Remote Similarity 0.6667 NPC269398
Remote Similarity 0.6623 NPC105717
Remote Similarity 0.6613 NPC322598
Remote Similarity 0.6594 NPC252878
Remote Similarity 0.6579 NPC129666
Remote Similarity 0.6575 NPC471264
Remote Similarity 0.6575 NPC68865
Remote Similarity 0.6575 NPC471265
Remote Similarity 0.6573 NPC255447
Remote Similarity 0.6571 NPC477249
Remote Similarity 0.6571 NPC477248
Remote Similarity 0.6558 NPC122590
Remote Similarity 0.6556 NPC145113
Remote Similarity 0.6549 NPC111428
Remote Similarity 0.6547 NPC35996
Remote Similarity 0.6544 NPC310467
Remote Similarity 0.6533 NPC473922
Remote Similarity 0.6531 NPC132636
Remote Similarity 0.6522 NPC71684
Remote Similarity 0.6503 NPC69496
Remote Similarity 0.6483 NPC287401
Remote Similarity 0.6475 NPC169485
Remote Similarity 0.6475 NPC317474
Remote Similarity 0.6475 NPC213126
Remote Similarity 0.6475 NPC291027
Remote Similarity 0.6475 NPC84281
Remote Similarity 0.6471 NPC94602
Remote Similarity 0.6471 NPC169328
Remote Similarity 0.6467 NPC476978
Remote Similarity 0.6467 NPC475128
Remote Similarity 0.6454 NPC474847
Remote Similarity 0.6452 NPC286551
Remote Similarity 0.6449 NPC476990
Remote Similarity 0.6449 NPC478016
Remote Similarity 0.6449 NPC478014
Remote Similarity 0.6449 NPC478015
Remote Similarity 0.6447 NPC475578
Remote Similarity 0.6447 NPC225648
Remote Similarity 0.6447 NPC329761
Remote Similarity 0.6441 NPC475710
Remote Similarity 0.6434 NPC40488
Remote Similarity 0.6424 NPC315266
Remote Similarity 0.6423 NPC314992
Remote Similarity 0.6423 NPC237420
Remote Similarity 0.6419 NPC98424
Remote Similarity 0.6419 NPC92784
Remote Similarity 0.6419 NPC178662
Remote Similarity 0.6419 NPC476133
Remote Similarity 0.6419 NPC470884
Remote Similarity 0.6415 NPC471527
Remote Similarity 0.6414 NPC246913
Remote Similarity 0.641 NPC275839
Remote Similarity 0.6403 NPC202521
Remote Similarity 0.6397 NPC2265
Remote Similarity 0.6383 NPC222466
Remote Similarity 0.6382 NPC262077
Remote Similarity 0.6375 NPC73644
Remote Similarity 0.637 NPC245836
Remote Similarity 0.637 NPC233910
Remote Similarity 0.6364 NPC2501
Remote Similarity 0.6364 NPC158854
Remote Similarity 0.6358 NPC314388
Remote Similarity 0.6358 NPC315283
Remote Similarity 0.6357 NPC194390
Remote Similarity 0.6357 NPC224610
Remote Similarity 0.6357 NPC88267
Remote Similarity 0.6357 NPC113326
Remote Similarity 0.6346 NPC473341
Remote Similarity 0.6345 NPC130309
Remote Similarity 0.634 NPC260194
Remote Similarity 0.634 NPC328824
Remote Similarity 0.634 NPC135121
Remote Similarity 0.6338 NPC101719
Remote Similarity 0.6336 NPC21929
Remote Similarity 0.6331 NPC190663
Remote Similarity 0.6327 NPC132847
Remote Similarity 0.6325 NPC476227
Remote Similarity 0.6316 NPC319579
Remote Similarity 0.6316 NPC316008
Remote Similarity 0.6316 NPC313867
Remote Similarity 0.6312 NPC6975
Remote Similarity 0.6308 NPC473418
Remote Similarity 0.6308 NPC67043
Remote Similarity 0.6299 NPC473541
Remote Similarity 0.6299 NPC240848
Remote Similarity 0.6294 NPC477937
Remote Similarity 0.6286 NPC314192
Remote Similarity 0.6282 NPC162104
Remote Similarity 0.6281 NPC325441
Remote Similarity 0.6277 NPC239357
Remote Similarity 0.6275 NPC314358
Remote Similarity 0.627 NPC311242
Remote Similarity 0.6268 NPC22746
Remote Similarity 0.6268 NPC285394
Remote Similarity 0.6268 NPC307020
Remote Similarity 0.6267 NPC268841
Remote Similarity 0.6267 NPC46098
Remote Similarity 0.6267 NPC307357
Remote Similarity 0.6259 NPC244866
Remote Similarity 0.6258 NPC476757
Remote Similarity 0.625 NPC214200
Remote Similarity 0.625 NPC52748
Remote Similarity 0.625 NPC199738
Remote Similarity 0.625 NPC316797
Remote Similarity 0.625 NPC228400
Remote Similarity 0.625 NPC210950
Remote Similarity 0.6242 NPC40234
Remote Similarity 0.6241 NPC160493
Remote Similarity 0.6235 NPC471053
Remote Similarity 0.6235 NPC471051
Remote Similarity 0.6235 NPC471052
Remote Similarity 0.6228 NPC158277
Remote Similarity 0.6224 NPC4974
Remote Similarity 0.6222 NPC273814
Remote Similarity 0.622 NPC107938
Remote Similarity 0.622 NPC294516
Remote Similarity 0.6218 NPC475168
Remote Similarity 0.6218 NPC473491
Remote Similarity 0.6218 NPC7817
Remote Similarity 0.6216 NPC64897
Remote Similarity 0.6216 NPC90693
Remote Similarity 0.6214 NPC80150
Remote Similarity 0.6209 NPC477217
Remote Similarity 0.6209 NPC201244
Remote Similarity 0.6209 NPC266741
Remote Similarity 0.6207 NPC469666
Remote Similarity 0.6205 NPC230611
Remote Similarity 0.6204 NPC101139
Remote Similarity 0.62 NPC77992
Remote Similarity 0.6197 NPC175726
Remote Similarity 0.6197 NPC474082
Remote Similarity 0.6196 NPC63931
Remote Similarity 0.619 NPC257390
Remote Similarity 0.6188 NPC217801
Remote Similarity 0.6188 NPC197743
Remote Similarity 0.6188 NPC324850
Remote Similarity 0.6188 NPC297145
Remote Similarity 0.6186 NPC73637
Remote Similarity 0.6186 NPC121478
Remote Similarity 0.6184 NPC57976
Remote Similarity 0.6183 NPC476198
Remote Similarity 0.6179 NPC258627
Remote Similarity 0.6178 NPC233702
Remote Similarity 0.6178 NPC470274
Remote Similarity 0.6174 NPC9687
Remote Similarity 0.6174 NPC293377
Remote Similarity 0.6174 NPC260045
Remote Similarity 0.6174 NPC476102
Remote Similarity 0.6174 NPC474787
Remote Similarity 0.6174 NPC90194
Remote Similarity 0.6174 NPC475318
Remote Similarity 0.6174 NPC76785
Remote Similarity 0.6174 NPC474855
Remote Similarity 0.6174 NPC475598
Remote Similarity 0.6174 NPC273907
Remote Similarity 0.6174 NPC49577
Remote Similarity 0.6174 NPC151706
Remote Similarity 0.6174 NPC474811
Remote Similarity 0.6174 NPC118099
Remote Similarity 0.6174 NPC79465
Remote Similarity 0.6169 NPC314114
Remote Similarity 0.6169 NPC81026

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  737.26
ALogP  -3.2912
MLogP  3.11
XLogP  4.053
HDA  17
HBD  6
Rotatable Bonds  29
TPSA  261.79
RO5 Violation  3