Drug Information

Drug ID:  NPD3030
Drug Name:  Ioflupane I-123
Molecular Formula:  C18H23FINO2
Canonical SMILES:  FCCCN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(cc1)[123I])C(=O)OC
Standard InCHI:  InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1/i20-4
Standard InCHIKey:  HXWLAJVUJSVENX-HFIFKADTSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD3030

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 0.8 NPC213126
Intermediate Similarity 0.8 NPC317474
Intermediate Similarity 0.8 NPC291027
Intermediate Similarity 0.8 NPC84281
Intermediate Similarity 0.8 NPC169485
Intermediate Similarity 0.7836 NPC281104
Intermediate Similarity 0.7667 NPC158854
Intermediate Similarity 0.7576 NPC69496
Intermediate Similarity 0.7414 NPC322598
Intermediate Similarity 0.7407 NPC233910
Intermediate Similarity 0.7407 NPC245836
Intermediate Similarity 0.7405 NPC474847
Intermediate Similarity 0.7348 NPC65310
Intermediate Similarity 0.7308 NPC26285
Intermediate Similarity 0.7211 NPC478076
Intermediate Similarity 0.7049 NPC167336
Intermediate Similarity 0.7047 NPC161827
Remote Similarity 0.6974 NPC225319
Remote Similarity 0.6954 NPC153694
Remote Similarity 0.6954 NPC211525
Remote Similarity 0.6928 NPC99632
Remote Similarity 0.6928 NPC282339
Remote Similarity 0.6911 NPC476198
Remote Similarity 0.6908 NPC310403
Remote Similarity 0.6908 NPC263709
Remote Similarity 0.6908 NPC97380
Remote Similarity 0.6908 NPC243673
Remote Similarity 0.6908 NPC148468
Remote Similarity 0.6908 NPC63210
Remote Similarity 0.6875 NPC471516
Remote Similarity 0.6853 NPC263493
Remote Similarity 0.6853 NPC269398
Remote Similarity 0.6839 NPC470069
Remote Similarity 0.6839 NPC52059
Remote Similarity 0.6828 NPC209509
Remote Similarity 0.6815 NPC285394
Remote Similarity 0.681 NPC84288
Remote Similarity 0.6809 NPC475598
Remote Similarity 0.6809 NPC9687
Remote Similarity 0.6809 NPC475318
Remote Similarity 0.6809 NPC474855
Remote Similarity 0.6809 NPC118099
Remote Similarity 0.6809 NPC151706
Remote Similarity 0.6809 NPC293377
Remote Similarity 0.6809 NPC273907
Remote Similarity 0.6809 NPC260045
Remote Similarity 0.6809 NPC76785
Remote Similarity 0.6809 NPC476102
Remote Similarity 0.6809 NPC79465
Remote Similarity 0.6809 NPC49577
Remote Similarity 0.6809 NPC474787
Remote Similarity 0.6809 NPC474811
Remote Similarity 0.6809 NPC90194
Remote Similarity 0.6797 NPC193410
Remote Similarity 0.6777 NPC12730
Remote Similarity 0.6774 NPC473418
Remote Similarity 0.6774 NPC67043
Remote Similarity 0.6763 NPC157311
Remote Similarity 0.6761 NPC471264
Remote Similarity 0.6761 NPC471265
Remote Similarity 0.6753 NPC248117
Remote Similarity 0.6753 NPC474058
Remote Similarity 0.6732 NPC61013
Remote Similarity 0.6732 NPC113946
Remote Similarity 0.6714 NPC8761
Remote Similarity 0.6714 NPC44805
Remote Similarity 0.6713 NPC98424
Remote Similarity 0.6713 NPC470884
Remote Similarity 0.6713 NPC178662
Remote Similarity 0.6713 NPC476133
Remote Similarity 0.6713 NPC92784
Remote Similarity 0.6711 NPC473297
Remote Similarity 0.6692 NPC33742
Remote Similarity 0.669 NPC161069
Remote Similarity 0.6689 NPC68967
Remote Similarity 0.6688 NPC472114
Remote Similarity 0.6688 NPC472115
Remote Similarity 0.6667 NPC71933
Remote Similarity 0.6667 NPC89923
Remote Similarity 0.6667 NPC105114
Remote Similarity 0.6667 NPC152850
Remote Similarity 0.6667 NPC239990
Remote Similarity 0.6646 NPC223595
Remote Similarity 0.6646 NPC224970
Remote Similarity 0.6646 NPC167724
Remote Similarity 0.6644 NPC476978
Remote Similarity 0.6642 NPC80150
Remote Similarity 0.6642 NPC200964
Remote Similarity 0.6641 NPC197470
Remote Similarity 0.6639 NPC7435
Remote Similarity 0.6625 NPC476425
Remote Similarity 0.6618 NPC6975
Remote Similarity 0.6617 NPC310467
Remote Similarity 0.6612 NPC293628
Remote Similarity 0.6612 NPC324569
Remote Similarity 0.6612 NPC122493
Remote Similarity 0.6612 NPC10781
Remote Similarity 0.6612 NPC226041
Remote Similarity 0.6607 NPC231986
Remote Similarity 0.6599 NPC5620
Remote Similarity 0.6594 NPC136453
Remote Similarity 0.6591 NPC315276
Remote Similarity 0.6591 NPC14672
Remote Similarity 0.6591 NPC285926
Remote Similarity 0.6581 NPC133817
Remote Similarity 0.6581 NPC36495
Remote Similarity 0.6581 NPC476443
Remote Similarity 0.6577 NPC240848
Remote Similarity 0.6562 NPC292758
Remote Similarity 0.6562 NPC65855
Remote Similarity 0.6552 NPC239762
Remote Similarity 0.6552 NPC163392
Remote Similarity 0.6549 NPC313663
Remote Similarity 0.6543 NPC476441
Remote Similarity 0.6541 NPC169328
Remote Similarity 0.6538 NPC474584
Remote Similarity 0.6533 NPC2501
Remote Similarity 0.6525 NPC255447
Remote Similarity 0.6522 NPC210415
Remote Similarity 0.6522 NPC298851
Remote Similarity 0.6522 NPC276993
Remote Similarity 0.6522 NPC21752
Remote Similarity 0.6522 NPC293255
Remote Similarity 0.6522 NPC181138
Remote Similarity 0.6519 NPC190663
Remote Similarity 0.6516 NPC123241
Remote Similarity 0.6513 NPC122590
Remote Similarity 0.6512 NPC319579
Remote Similarity 0.651 NPC138775
Remote Similarity 0.6504 NPC221825
Remote Similarity 0.65 NPC473322
Remote Similarity 0.6497 NPC293458
Remote Similarity 0.6496 NPC474082
Remote Similarity 0.6496 NPC175726
Remote Similarity 0.6491 NPC44830
Remote Similarity 0.6491 NPC288903
Remote Similarity 0.6489 NPC276949
Remote Similarity 0.6489 NPC35850
Remote Similarity 0.6486 NPC322878
Remote Similarity 0.6486 NPC313867
Remote Similarity 0.6486 NPC316008
Remote Similarity 0.648 NPC164859
Remote Similarity 0.6478 NPC279527
Remote Similarity 0.6478 NPC214960
Remote Similarity 0.6475 NPC124776
Remote Similarity 0.6471 NPC202521
Remote Similarity 0.6471 NPC86987
Remote Similarity 0.6463 NPC57976
Remote Similarity 0.6462 NPC329011
Remote Similarity 0.6457 NPC474111
Remote Similarity 0.6457 NPC329705
Remote Similarity 0.6457 NPC191215
Remote Similarity 0.6457 NPC327481
Remote Similarity 0.6457 NPC274089
Remote Similarity 0.6452 NPC29285
Remote Similarity 0.6447 NPC162104
Remote Similarity 0.6443 NPC262077
Remote Similarity 0.6443 NPC314358
Remote Similarity 0.6442 NPC203202
Remote Similarity 0.6442 NPC264482
Remote Similarity 0.6441 NPC9822
Remote Similarity 0.6439 NPC472164
Remote Similarity 0.6424 NPC129666
Remote Similarity 0.6423 NPC160493
Remote Similarity 0.6419 NPC52748
Remote Similarity 0.6419 NPC315283
Remote Similarity 0.6419 NPC475128
Remote Similarity 0.6419 NPC314388
Remote Similarity 0.641 NPC322387
Remote Similarity 0.6408 NPC130309
Remote Similarity 0.6403 NPC47667
Remote Similarity 0.64 NPC329761
Remote Similarity 0.64 NPC474112
Remote Similarity 0.64 NPC225648
Remote Similarity 0.6397 NPC478014
Remote Similarity 0.6397 NPC478016
Remote Similarity 0.6397 NPC478015
Remote Similarity 0.6397 NPC476990
Remote Similarity 0.6392 NPC472101
Remote Similarity 0.6392 NPC472120
Remote Similarity 0.6392 NPC472121
Remote Similarity 0.6391 NPC473573
Remote Similarity 0.6391 NPC188010
Remote Similarity 0.6389 NPC248283
Remote Similarity 0.6387 NPC70940
Remote Similarity 0.6387 NPC86670
Remote Similarity 0.6387 NPC274455
Remote Similarity 0.6379 NPC294134
Remote Similarity 0.6377 NPC35996
Remote Similarity 0.6376 NPC315266
Remote Similarity 0.6375 NPC278887
Remote Similarity 0.6364 NPC6974
Remote Similarity 0.6364 NPC246913
Remote Similarity 0.6364 NPC474974
Remote Similarity 0.6364 NPC218594
Remote Similarity 0.6364 NPC99043
Remote Similarity 0.6351 NPC139326
Remote Similarity 0.635 NPC56634
Remote Similarity 0.6348 NPC270507
Remote Similarity 0.6346 NPC197743

Drug Structure

External Identifiers

TTD  
DrugBank   DB08824
ChEMBL   CHEMBL2096623
IUPHAR/BPS   7653
PharmaGKB  
KEGG Drug   D10014
PubChem CID  
ChEBI   68855
CAS Number  155798-07-5

Drug Properties

Molecular Weight  431.08
ALogP  1.0592
MLogP  2.89
XLogP  4.86
HDA  3
HBD  0
Rotatable Bonds  9
TPSA  29.54
RO5 Violation  0