Drug Information

Drug ID:  NPD4692
Drug Name:  Tibolone
Molecular Formula:  C21H28O2
Canonical SMILES:  C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](C)CC2=C1CCC(=O)C2
Standard InCHI:  InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1
Standard InCHIKey:  WZDGZWOAQTVYBX-XOINTXKNSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4692

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
High Similarity 1.0 NPC150506
High Similarity 0.8765 NPC472492
High Similarity 0.8642 NPC193347
Intermediate Similarity 0.8471 NPC320665
Intermediate Similarity 0.8452 NPC472494
Intermediate Similarity 0.8452 NPC472491
Intermediate Similarity 0.8434 NPC472480
Intermediate Similarity 0.8434 NPC144258
Intermediate Similarity 0.8353 NPC472493
Intermediate Similarity 0.8293 NPC201912
Intermediate Similarity 0.8293 NPC38350
Intermediate Similarity 0.8272 NPC215843
Intermediate Similarity 0.8214 NPC82902
Intermediate Similarity 0.8193 NPC260956
Intermediate Similarity 0.814 NPC472481
Intermediate Similarity 0.814 NPC472482
Intermediate Similarity 0.814 NPC472484
Intermediate Similarity 0.8118 NPC474218
Intermediate Similarity 0.8095 NPC477852
Intermediate Similarity 0.8095 NPC83569
Intermediate Similarity 0.8095 NPC69279
Intermediate Similarity 0.8072 NPC147066
Intermediate Similarity 0.8049 NPC472490
Intermediate Similarity 0.8049 NPC477371
Intermediate Similarity 0.8046 NPC472483
Intermediate Similarity 0.8023 NPC472488
Intermediate Similarity 0.8023 NPC89077
Intermediate Similarity 0.8023 NPC469994
Intermediate Similarity 0.8 NPC58841
Intermediate Similarity 0.8 NPC321187
Intermediate Similarity 0.8 NPC473246
Intermediate Similarity 0.8 NPC227064
Intermediate Similarity 0.8 NPC329043
Intermediate Similarity 0.8 NPC161423
Intermediate Similarity 0.7978 NPC150383
Intermediate Similarity 0.7955 NPC2983
Intermediate Similarity 0.7955 NPC268406
Intermediate Similarity 0.7955 NPC326627
Intermediate Similarity 0.7955 NPC76879
Intermediate Similarity 0.7955 NPC26959
Intermediate Similarity 0.7955 NPC54689
Intermediate Similarity 0.7955 NPC310010
Intermediate Similarity 0.7931 NPC138756
Intermediate Similarity 0.7931 NPC317590
Intermediate Similarity 0.7931 NPC99909
Intermediate Similarity 0.7907 NPC474083
Intermediate Similarity 0.7907 NPC473038
Intermediate Similarity 0.7901 NPC92080
Intermediate Similarity 0.7889 NPC243866
Intermediate Similarity 0.7882 NPC477373
Intermediate Similarity 0.7882 NPC470015
Intermediate Similarity 0.7882 NPC168188
Intermediate Similarity 0.7865 NPC320026
Intermediate Similarity 0.7865 NPC171441
Intermediate Similarity 0.7865 NPC69622
Intermediate Similarity 0.7857 NPC477372
Intermediate Similarity 0.7848 NPC144627
Intermediate Similarity 0.7841 NPC44181
Intermediate Similarity 0.7841 NPC328313
Intermediate Similarity 0.7816 NPC72133
Intermediate Similarity 0.7816 NPC472479
Intermediate Similarity 0.7791 NPC85774
Intermediate Similarity 0.7791 NPC214043
Intermediate Similarity 0.7791 NPC209882
Intermediate Similarity 0.7791 NPC221758
Intermediate Similarity 0.7791 NPC237712
Intermediate Similarity 0.7791 NPC59453
Intermediate Similarity 0.7765 NPC133391
Intermediate Similarity 0.7765 NPC151519
Intermediate Similarity 0.7765 NPC320514
Intermediate Similarity 0.7753 NPC477943
Intermediate Similarity 0.7753 NPC472489
Intermediate Similarity 0.7753 NPC476733
Intermediate Similarity 0.7753 NPC215029
Intermediate Similarity 0.7738 NPC472478
Intermediate Similarity 0.7727 NPC136948
Intermediate Similarity 0.7727 NPC90652
Intermediate Similarity 0.7727 NPC136548
Intermediate Similarity 0.7711 NPC469996
Intermediate Similarity 0.7711 NPC476808
Intermediate Similarity 0.7711 NPC30321
Intermediate Similarity 0.7701 NPC123319
Intermediate Similarity 0.7701 NPC311702
Intermediate Similarity 0.7701 NPC469948
Intermediate Similarity 0.7701 NPC471224
Intermediate Similarity 0.7701 NPC29447
Intermediate Similarity 0.7701 NPC94531
Intermediate Similarity 0.7692 NPC25750
Intermediate Similarity 0.7692 NPC206810
Intermediate Similarity 0.7692 NPC66429
Intermediate Similarity 0.7692 NPC233118
Intermediate Similarity 0.7692 NPC152897
Intermediate Similarity 0.7692 NPC250575
Intermediate Similarity 0.7692 NPC472942
Intermediate Similarity 0.7667 NPC289213
Intermediate Similarity 0.7667 NPC136801
Intermediate Similarity 0.764 NPC470417
Intermediate Similarity 0.764 NPC471724
Intermediate Similarity 0.764 NPC471722
Intermediate Similarity 0.764 NPC143767
Intermediate Similarity 0.764 NPC131470
Intermediate Similarity 0.7634 NPC155676
Intermediate Similarity 0.7614 NPC55309
Intermediate Similarity 0.7614 NPC94755
Intermediate Similarity 0.7614 NPC31564
Intermediate Similarity 0.7614 NPC475022
Intermediate Similarity 0.7614 NPC51014
Intermediate Similarity 0.7614 NPC20688
Intermediate Similarity 0.7614 NPC474778
Intermediate Similarity 0.7614 NPC327115
Intermediate Similarity 0.7614 NPC118648
Intermediate Similarity 0.7614 NPC212843
Intermediate Similarity 0.7614 NPC222613
Intermediate Similarity 0.7614 NPC474733
Intermediate Similarity 0.7614 NPC474732
Intermediate Similarity 0.7614 NPC145879
Intermediate Similarity 0.7614 NPC473168
Intermediate Similarity 0.7614 NPC28252
Intermediate Similarity 0.759 NPC66105
Intermediate Similarity 0.7582 NPC204341
Intermediate Similarity 0.7582 NPC23434
Intermediate Similarity 0.7582 NPC154101
Intermediate Similarity 0.7558 NPC469325
Intermediate Similarity 0.7556 NPC275740
Intermediate Similarity 0.7556 NPC155479
Intermediate Similarity 0.7556 NPC32830
Intermediate Similarity 0.7556 NPC472475
Intermediate Similarity 0.7556 NPC472477
Intermediate Similarity 0.7556 NPC474245
Intermediate Similarity 0.7556 NPC86319
Intermediate Similarity 0.7556 NPC262043
Intermediate Similarity 0.7529 NPC108955
Intermediate Similarity 0.7529 NPC476809
Intermediate Similarity 0.7528 NPC187376
Intermediate Similarity 0.7528 NPC233836
Intermediate Similarity 0.7528 NPC312215
Intermediate Similarity 0.7528 NPC58063
Intermediate Similarity 0.7528 NPC475740
Intermediate Similarity 0.7528 NPC93778
Intermediate Similarity 0.7528 NPC96496
Intermediate Similarity 0.7528 NPC159046
Intermediate Similarity 0.7527 NPC472485
Intermediate Similarity 0.7527 NPC472932
Intermediate Similarity 0.7527 NPC263347
Intermediate Similarity 0.7527 NPC241156
Intermediate Similarity 0.75 NPC275494
Intermediate Similarity 0.75 NPC471409
Intermediate Similarity 0.75 NPC189485
Intermediate Similarity 0.75 NPC82635
Intermediate Similarity 0.7473 NPC472476
Intermediate Similarity 0.7473 NPC129913
Intermediate Similarity 0.7473 NPC183283
Intermediate Similarity 0.7473 NPC219495
Intermediate Similarity 0.7473 NPC469400
Intermediate Similarity 0.7473 NPC191684
Intermediate Similarity 0.7471 NPC278648
Intermediate Similarity 0.7471 NPC86370
Intermediate Similarity 0.7471 NPC271784
Intermediate Similarity 0.7471 NPC310470
Intermediate Similarity 0.7471 NPC476082
Intermediate Similarity 0.747 NPC309399
Intermediate Similarity 0.7447 NPC49371
Intermediate Similarity 0.7447 NPC95565
Intermediate Similarity 0.7447 NPC125622
Intermediate Similarity 0.7447 NPC42042
Intermediate Similarity 0.7444 NPC328539
Intermediate Similarity 0.7444 NPC193360
Intermediate Similarity 0.7444 NPC53911
Intermediate Similarity 0.7444 NPC242864
Intermediate Similarity 0.7444 NPC294480
Intermediate Similarity 0.7444 NPC183546
Intermediate Similarity 0.7442 NPC55869
Intermediate Similarity 0.7439 NPC470299
Intermediate Similarity 0.7436 NPC103734
Intermediate Similarity 0.7419 NPC318332
Intermediate Similarity 0.7419 NPC111015
Intermediate Similarity 0.7416 NPC155011
Intermediate Similarity 0.7412 NPC192329
Intermediate Similarity 0.7412 NPC196827
Intermediate Similarity 0.7412 NPC158846
Intermediate Similarity 0.7412 NPC474113
Intermediate Similarity 0.7412 NPC192744
Intermediate Similarity 0.7412 NPC274996
Intermediate Similarity 0.7412 NPC201459
Intermediate Similarity 0.7412 NPC231431
Intermediate Similarity 0.7407 NPC223187
Intermediate Similarity 0.7396 NPC474720
Intermediate Similarity 0.7391 NPC19114
Intermediate Similarity 0.7391 NPC107690
Intermediate Similarity 0.7391 NPC475806
Intermediate Similarity 0.7391 NPC233116
Intermediate Similarity 0.7391 NPC63748
Intermediate Similarity 0.7391 NPC262870
Intermediate Similarity 0.7386 NPC165064
Intermediate Similarity 0.7386 NPC109512
Intermediate Similarity 0.7381 NPC266193
Intermediate Similarity 0.7381 NPC257666
Intermediate Similarity 0.7381 NPC212661
Intermediate Similarity 0.7381 NPC106078
Intermediate Similarity 0.7381 NPC137547

Drug Structure

External Identifiers

TTD   DNAP001488
DrugBank   DB09070
ChEMBL   CHEMBL2103774
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D01639
PubChem CID   444008
ChEBI   32223
CAS Number  5630-53-5

Drug Properties

Molecular Weight  312.21
ALogP  1.4176
MLogP  3.55
XLogP  2.988
HDA  2
HBD  1
Rotatable Bonds  3
TPSA  37.3
RO5 Violation  0