Drug Information

Drug ID:  NPD7295
Drug Name:  Onapristone
Molecular Formula:  C29H39NO3
Canonical SMILES:  OCCC[C@@]1(O)CC[C@@H]2[C@@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21
Standard InCHI:  InChI=1S/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25+,26-,28+,29+/m0/s1
Standard InCHIKey:  IEXUMDBQLIVNHZ-YOUGDJEHSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7295

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 0.7662 NPC212799
Intermediate Similarity 0.7434 NPC315051
Intermediate Similarity 0.7407 NPC315368
Intermediate Similarity 0.7394 NPC473484
Intermediate Similarity 0.7355 NPC311330
Intermediate Similarity 0.7297 NPC314431
Intermediate Similarity 0.7261 NPC470579
Intermediate Similarity 0.7203 NPC226143
Intermediate Similarity 0.7143 NPC153007
Intermediate Similarity 0.7143 NPC470343
Intermediate Similarity 0.7143 NPC472244
Intermediate Similarity 0.7097 NPC472243
Intermediate Similarity 0.7091 NPC73644
Intermediate Similarity 0.7 NPC150863
Remote Similarity 0.697 NPC104345
Remote Similarity 0.6954 NPC472245
Remote Similarity 0.6954 NPC280807
Remote Similarity 0.6951 NPC114808
Remote Similarity 0.6941 NPC469915
Remote Similarity 0.6937 NPC264589
Remote Similarity 0.6928 NPC36495
Remote Similarity 0.6901 NPC126676
Remote Similarity 0.6901 NPC469671
Remote Similarity 0.6899 NPC472241
Remote Similarity 0.6886 NPC225319
Remote Similarity 0.6879 NPC476441
Remote Similarity 0.6867 NPC119326
Remote Similarity 0.6864 NPC472106
Remote Similarity 0.6863 NPC53044
Remote Similarity 0.6845 NPC35510
Remote Similarity 0.6845 NPC472117
Remote Similarity 0.6845 NPC472120
Remote Similarity 0.6845 NPC282339
Remote Similarity 0.6845 NPC99632
Remote Similarity 0.6845 NPC253667
Remote Similarity 0.6845 NPC472101
Remote Similarity 0.6813 NPC314186
Remote Similarity 0.6806 NPC9274
Remote Similarity 0.6805 NPC313757
Remote Similarity 0.6803 NPC161956
Remote Similarity 0.6803 NPC112373
Remote Similarity 0.6803 NPC258531
Remote Similarity 0.68 NPC99043
Remote Similarity 0.68 NPC79698
Remote Similarity 0.68 NPC218594
Remote Similarity 0.6798 NPC52262
Remote Similarity 0.6791 NPC475223
Remote Similarity 0.6788 NPC478076
Remote Similarity 0.6786 NPC309531
Remote Similarity 0.6786 NPC248117
Remote Similarity 0.6786 NPC472102
Remote Similarity 0.6783 NPC57051
Remote Similarity 0.6776 NPC116057
Remote Similarity 0.6774 NPC475489
Remote Similarity 0.6772 NPC243162
Remote Similarity 0.677 NPC472242
Remote Similarity 0.6768 NPC475763
Remote Similarity 0.6757 NPC257490
Remote Similarity 0.6755 NPC246983
Remote Similarity 0.6755 NPC475448
Remote Similarity 0.6746 NPC293458
Remote Similarity 0.6744 NPC472118
Remote Similarity 0.6742 NPC97584
Remote Similarity 0.6735 NPC177684
Remote Similarity 0.6735 NPC291962
Remote Similarity 0.6726 NPC193410
Remote Similarity 0.6713 NPC470253
Remote Similarity 0.6689 NPC474926
Remote Similarity 0.6688 NPC314098
Remote Similarity 0.6688 NPC316746
Remote Similarity 0.6687 NPC94602
Remote Similarity 0.6686 NPC223595
Remote Similarity 0.6686 NPC167724
Remote Similarity 0.6686 NPC224970
Remote Similarity 0.6686 NPC201424
Remote Similarity 0.6686 NPC264482
Remote Similarity 0.6686 NPC203202
Remote Similarity 0.6685 NPC21483
Remote Similarity 0.6685 NPC198205
Remote Similarity 0.6667 NPC214626
Remote Similarity 0.6667 NPC472413
Remote Similarity 0.6667 NPC123241
Remote Similarity 0.6667 NPC251212
Remote Similarity 0.6667 NPC139085
Remote Similarity 0.6667 NPC96901
Remote Similarity 0.6667 NPC11149
Remote Similarity 0.6667 NPC61013
Remote Similarity 0.6667 NPC113946
Remote Similarity 0.6667 NPC112752
Remote Similarity 0.6667 NPC311054
Remote Similarity 0.6667 NPC471997
Remote Similarity 0.6647 NPC476750
Remote Similarity 0.6646 NPC242000
Remote Similarity 0.6631 NPC90358
Remote Similarity 0.6631 NPC107828
Remote Similarity 0.6629 NPC476428
Remote Similarity 0.6628 NPC278887
Remote Similarity 0.6626 NPC473541
Remote Similarity 0.6626 NPC478039
Remote Similarity 0.6625 NPC186284
Remote Similarity 0.6625 NPC22082
Remote Similarity 0.6623 NPC192533
Remote Similarity 0.6613 NPC198390
Remote Similarity 0.6607 NPC29285
Remote Similarity 0.66 NPC39818
Remote Similarity 0.6588 NPC474058
Remote Similarity 0.6584 NPC471516
Remote Similarity 0.6582 NPC208725
Remote Similarity 0.6581 NPC126458
Remote Similarity 0.6581 NPC183722
Remote Similarity 0.6578 NPC477044
Remote Similarity 0.6578 NPC477041
Remote Similarity 0.6573 NPC286994
Remote Similarity 0.6571 NPC476425
Remote Similarity 0.6566 NPC66936
Remote Similarity 0.6564 NPC328824
Remote Similarity 0.6562 NPC130251
Remote Similarity 0.6561 NPC136573
Remote Similarity 0.6561 NPC176371
Remote Similarity 0.6558 NPC40488
Remote Similarity 0.655 NPC469741
Remote Similarity 0.6538 NPC473962
Remote Similarity 0.6534 NPC475097
Remote Similarity 0.6532 NPC214960
Remote Similarity 0.6532 NPC279527
Remote Similarity 0.6532 NPC472114
Remote Similarity 0.6532 NPC472115
Remote Similarity 0.6529 NPC471122
Remote Similarity 0.6525 NPC244933
Remote Similarity 0.6525 NPC85560
Remote Similarity 0.6522 NPC301760
Remote Similarity 0.6509 NPC477156
Remote Similarity 0.6509 NPC477157
Remote Similarity 0.6506 NPC318086
Remote Similarity 0.6505 NPC221687
Remote Similarity 0.6497 NPC475427
Remote Similarity 0.6484 NPC99428
Remote Similarity 0.6483 NPC242957
Remote Similarity 0.6483 NPC306977
Remote Similarity 0.6483 NPC287055
Remote Similarity 0.6483 NPC206414
Remote Similarity 0.6478 NPC478140
Remote Similarity 0.6477 NPC307640
Remote Similarity 0.6474 NPC470069
Remote Similarity 0.6474 NPC52059
Remote Similarity 0.6471 NPC97100
Remote Similarity 0.6471 NPC473375
Remote Similarity 0.6467 NPC22689
Remote Similarity 0.6467 NPC154602
Remote Similarity 0.6467 NPC105055
Remote Similarity 0.6463 NPC473573
Remote Similarity 0.6461 NPC260075
Remote Similarity 0.6461 NPC186669
Remote Similarity 0.646 NPC150712
Remote Similarity 0.6458 NPC477043
Remote Similarity 0.6458 NPC265513
Remote Similarity 0.6455 NPC477045
Remote Similarity 0.6454 NPC471186
Remote Similarity 0.6453 NPC472121
Remote Similarity 0.6453 NPC476231
Remote Similarity 0.645 NPC473297
Remote Similarity 0.6447 NPC472415
Remote Similarity 0.6443 NPC472698
Remote Similarity 0.6443 NPC472697
Remote Similarity 0.6442 NPC308197
Remote Similarity 0.6442 NPC473922
Remote Similarity 0.6442 NPC478040
Remote Similarity 0.6442 NPC314287
Remote Similarity 0.6441 NPC329338
Remote Similarity 0.6441 NPC469726
Remote Similarity 0.6438 NPC287358
Remote Similarity 0.6432 NPC25401
Remote Similarity 0.6429 NPC285381
Remote Similarity 0.6425 NPC6974
Remote Similarity 0.6424 NPC103292
Remote Similarity 0.6409 NPC477159
Remote Similarity 0.6407 NPC144691
Remote Similarity 0.6403 NPC264728
Remote Similarity 0.64 NPC63047
Remote Similarity 0.64 NPC154293
Remote Similarity 0.64 NPC475248
Remote Similarity 0.6398 NPC469560
Remote Similarity 0.6392 NPC313663
Remote Similarity 0.6387 NPC470648
Remote Similarity 0.6387 NPC471512
Remote Similarity 0.6386 NPC476757
Remote Similarity 0.6386 NPC2672
Remote Similarity 0.6384 NPC473880
Remote Similarity 0.6384 NPC477976
Remote Similarity 0.638 NPC475128
Remote Similarity 0.6379 NPC471124
Remote Similarity 0.6378 NPC206967
Remote Similarity 0.6375 NPC471123
Remote Similarity 0.6374 NPC153694
Remote Similarity 0.6374 NPC211525
Remote Similarity 0.6369 NPC476326
Remote Similarity 0.6364 NPC112903
Remote Similarity 0.6364 NPC116519
Remote Similarity 0.6364 NPC260194
Remote Similarity 0.6364 NPC476749

Drug Structure

External Identifiers

TTD   DNC003727
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5311505
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  449.29
ALogP  0.2901
MLogP  4.21
XLogP  4.293
HDA  4
HBD  2
Rotatable Bonds  10
TPSA  60.77
RO5 Violation  0