Drug Information

Drug ID:  NPD2117
Drug Name:  123I-iometopane
Molecular Formula:  C16H20INO2
Canonical SMILES:  COC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(cc1)[123I]
Standard InCHI:  InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1/i17-4
Standard InCHIKey:  SIIICDNNMDMWCI-LTFFGQHJSA-N
Max Developmental Stage:  Pre-registration
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2117

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 0.813 NPC291027
Intermediate Similarity 0.813 NPC169485
Intermediate Similarity 0.813 NPC213126
Intermediate Similarity 0.813 NPC317474
Intermediate Similarity 0.813 NPC84281
Intermediate Similarity 0.7955 NPC281104
Intermediate Similarity 0.7797 NPC158854
Intermediate Similarity 0.7692 NPC69496
Intermediate Similarity 0.7544 NPC322598
Intermediate Similarity 0.7519 NPC233910
Intermediate Similarity 0.7519 NPC474847
Intermediate Similarity 0.7519 NPC245836
Intermediate Similarity 0.7462 NPC65310
Intermediate Similarity 0.7422 NPC26285
Intermediate Similarity 0.731 NPC478076
Intermediate Similarity 0.7167 NPC167336
Intermediate Similarity 0.7143 NPC161827
Intermediate Similarity 0.7067 NPC225319
Intermediate Similarity 0.7047 NPC211525
Intermediate Similarity 0.7047 NPC153694
Intermediate Similarity 0.7025 NPC476198
Intermediate Similarity 0.702 NPC99632
Intermediate Similarity 0.702 NPC282339
Intermediate Similarity 0.7 NPC97380
Intermediate Similarity 0.7 NPC263709
Intermediate Similarity 0.7 NPC63210
Intermediate Similarity 0.7 NPC243673
Intermediate Similarity 0.7 NPC310403
Intermediate Similarity 0.7 NPC148468
Remote Similarity 0.6972 NPC471516
Remote Similarity 0.695 NPC263493
Remote Similarity 0.695 NPC269398
Remote Similarity 0.693 NPC84288
Remote Similarity 0.6928 NPC52059
Remote Similarity 0.6928 NPC470069
Remote Similarity 0.6923 NPC209509
Remote Similarity 0.6917 NPC285394
Remote Similarity 0.6906 NPC474855
Remote Similarity 0.6906 NPC293377
Remote Similarity 0.6906 NPC475318
Remote Similarity 0.6906 NPC260045
Remote Similarity 0.6906 NPC76785
Remote Similarity 0.6906 NPC273907
Remote Similarity 0.6906 NPC49577
Remote Similarity 0.6906 NPC9687
Remote Similarity 0.6906 NPC474787
Remote Similarity 0.6906 NPC475598
Remote Similarity 0.6906 NPC474811
Remote Similarity 0.6906 NPC118099
Remote Similarity 0.6906 NPC90194
Remote Similarity 0.6906 NPC151706
Remote Similarity 0.6906 NPC79465
Remote Similarity 0.6906 NPC476102
Remote Similarity 0.6891 NPC12730
Remote Similarity 0.6887 NPC193410
Remote Similarity 0.6885 NPC67043
Remote Similarity 0.6885 NPC473418
Remote Similarity 0.6857 NPC471265
Remote Similarity 0.6857 NPC471264
Remote Similarity 0.6842 NPC474058
Remote Similarity 0.6842 NPC248117
Remote Similarity 0.6821 NPC61013
Remote Similarity 0.6821 NPC113946
Remote Similarity 0.6809 NPC476133
Remote Similarity 0.6809 NPC98424
Remote Similarity 0.6809 NPC470884
Remote Similarity 0.6809 NPC92784
Remote Similarity 0.6809 NPC178662
Remote Similarity 0.68 NPC473297
Remote Similarity 0.6797 NPC33742
Remote Similarity 0.6783 NPC161069
Remote Similarity 0.6779 NPC68967
Remote Similarity 0.6774 NPC472114
Remote Similarity 0.6774 NPC472115
Remote Similarity 0.6765 NPC152850
Remote Similarity 0.6765 NPC71933
Remote Similarity 0.6765 NPC89923
Remote Similarity 0.6765 NPC105114
Remote Similarity 0.6765 NPC239990
Remote Similarity 0.675 NPC7435
Remote Similarity 0.6744 NPC197470
Remote Similarity 0.6742 NPC80150
Remote Similarity 0.6742 NPC200964
Remote Similarity 0.6736 NPC476978
Remote Similarity 0.6731 NPC223595
Remote Similarity 0.6731 NPC167724
Remote Similarity 0.6731 NPC224970
Remote Similarity 0.6727 NPC231986
Remote Similarity 0.6723 NPC293628
Remote Similarity 0.6723 NPC122493
Remote Similarity 0.6723 NPC10781
Remote Similarity 0.6723 NPC226041
Remote Similarity 0.6723 NPC324569
Remote Similarity 0.6718 NPC310467
Remote Similarity 0.6716 NPC6975
Remote Similarity 0.6709 NPC476425
Remote Similarity 0.6692 NPC285926
Remote Similarity 0.6692 NPC315276
Remote Similarity 0.6692 NPC14672
Remote Similarity 0.6691 NPC136453
Remote Similarity 0.669 NPC5620
Remote Similarity 0.6667 NPC292758
Remote Similarity 0.6667 NPC476443
Remote Similarity 0.6667 NPC133817
Remote Similarity 0.6667 NPC36495
Remote Similarity 0.6667 NPC65855
Remote Similarity 0.6667 NPC240848
Remote Similarity 0.6643 NPC239762
Remote Similarity 0.6643 NPC313663
Remote Similarity 0.6643 NPC163392
Remote Similarity 0.6641 NPC474584
Remote Similarity 0.6641 NPC169328
Remote Similarity 0.6625 NPC476441
Remote Similarity 0.6622 NPC2501
Remote Similarity 0.6619 NPC255447
Remote Similarity 0.6619 NPC157311
Remote Similarity 0.6617 NPC190663
Remote Similarity 0.6614 NPC319579
Remote Similarity 0.6612 NPC221825
Remote Similarity 0.6607 NPC44830
Remote Similarity 0.6607 NPC288903
Remote Similarity 0.6604 NPC181138
Remote Similarity 0.6604 NPC276993
Remote Similarity 0.6604 NPC21752
Remote Similarity 0.6604 NPC210415
Remote Similarity 0.6604 NPC293255
Remote Similarity 0.6604 NPC298851
Remote Similarity 0.6601 NPC123241
Remote Similarity 0.66 NPC122590
Remote Similarity 0.6599 NPC138775
Remote Similarity 0.6594 NPC473322
Remote Similarity 0.6593 NPC474082
Remote Similarity 0.6593 NPC175726
Remote Similarity 0.6589 NPC276949
Remote Similarity 0.6589 NPC35850
Remote Similarity 0.6585 NPC164859
Remote Similarity 0.6581 NPC293458
Remote Similarity 0.6575 NPC316008
Remote Similarity 0.6575 NPC322878
Remote Similarity 0.6575 NPC313867
Remote Similarity 0.6571 NPC44805
Remote Similarity 0.6571 NPC8761
Remote Similarity 0.6569 NPC124776
Remote Similarity 0.6567 NPC202521
Remote Similarity 0.6562 NPC329011
Remote Similarity 0.6561 NPC279527
Remote Similarity 0.6561 NPC214960
Remote Similarity 0.656 NPC191215
Remote Similarity 0.656 NPC329705
Remote Similarity 0.656 NPC274089
Remote Similarity 0.656 NPC327481
Remote Similarity 0.656 NPC474111
Remote Similarity 0.6552 NPC9822
Remote Similarity 0.6552 NPC57976
Remote Similarity 0.6538 NPC472164
Remote Similarity 0.6536 NPC29285
Remote Similarity 0.6533 NPC162104
Remote Similarity 0.6531 NPC314358
Remote Similarity 0.6531 NPC262077
Remote Similarity 0.6522 NPC264482
Remote Similarity 0.6522 NPC322387
Remote Similarity 0.6522 NPC203202
Remote Similarity 0.6519 NPC160493
Remote Similarity 0.651 NPC129666
Remote Similarity 0.6507 NPC475128
Remote Similarity 0.6507 NPC315283
Remote Similarity 0.6507 NPC52748
Remote Similarity 0.6507 NPC314388
Remote Similarity 0.6504 NPC474112
Remote Similarity 0.65 NPC130309
Remote Similarity 0.6496 NPC70940
Remote Similarity 0.6496 NPC86670
Remote Similarity 0.6496 NPC47667
Remote Similarity 0.6496 NPC274455
Remote Similarity 0.6493 NPC478015
Remote Similarity 0.6493 NPC478014
Remote Similarity 0.6493 NPC476990
Remote Similarity 0.6493 NPC478016
Remote Similarity 0.6491 NPC294134
Remote Similarity 0.6489 NPC188010
Remote Similarity 0.6489 NPC473573
Remote Similarity 0.6486 NPC329761
Remote Similarity 0.6486 NPC225648
Remote Similarity 0.6479 NPC248283
Remote Similarity 0.6474 NPC472120
Remote Similarity 0.6474 NPC472101
Remote Similarity 0.6474 NPC472121
Remote Similarity 0.6471 NPC35996
Remote Similarity 0.6471 NPC474974
Remote Similarity 0.6463 NPC315266
Remote Similarity 0.646 NPC270507
Remote Similarity 0.6456 NPC278887
Remote Similarity 0.6454 NPC246913
Remote Similarity 0.6446 NPC477767
Remote Similarity 0.6444 NPC56634
Remote Similarity 0.6442 NPC99043
Remote Similarity 0.6442 NPC6974
Remote Similarity 0.6442 NPC218594
Remote Similarity 0.6438 NPC139326
Remote Similarity 0.6434 NPC269340

Drug Structure

External Identifiers

TTD   DIB012137
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  385.05
ALogP  0.9466
MLogP  2.78
XLogP  3.874
HDA  3
HBD  0
Rotatable Bonds  6
TPSA  29.54
RO5 Violation  0