Drug Information

Drug ID:  NPD4693
Drug Name:  Ethisterone
Molecular Formula:  C21H28O2
Canonical SMILES:  C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:  InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
Standard InCHIKey:  CHNXZKVNWQUJIB-CEGNMAFCSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4693

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 0.95 NPC193347
High Similarity 0.9268 NPC144258
High Similarity 0.9136 NPC150506
High Similarity 0.8837 NPC320665
High Similarity 0.881 NPC321187
High Similarity 0.881 NPC329043
High Similarity 0.881 NPC161423
High Similarity 0.881 NPC58841
High Similarity 0.881 NPC227064
High Similarity 0.8736 NPC326627
High Similarity 0.8736 NPC26959
High Similarity 0.8736 NPC310010
High Similarity 0.8736 NPC268406
High Similarity 0.8659 NPC215843
High Similarity 0.8588 NPC85774
High Similarity 0.8588 NPC82902
High Similarity 0.8588 NPC237712
High Similarity 0.8588 NPC214043
High Similarity 0.8588 NPC472480
High Similarity 0.8571 NPC320514
High Similarity 0.8523 NPC477943
High Similarity 0.8506 NPC136948
Intermediate Similarity 0.8488 NPC29447
Intermediate Similarity 0.8488 NPC469948
Intermediate Similarity 0.8488 NPC474218
Intermediate Similarity 0.8471 NPC477852
Intermediate Similarity 0.8452 NPC147066
Intermediate Similarity 0.8452 NPC477372
Intermediate Similarity 0.8444 NPC233118
Intermediate Similarity 0.8391 NPC31564
Intermediate Similarity 0.8391 NPC469994
Intermediate Similarity 0.8391 NPC145879
Intermediate Similarity 0.8391 NPC327115
Intermediate Similarity 0.8391 NPC474733
Intermediate Similarity 0.8391 NPC474732
Intermediate Similarity 0.8391 NPC474778
Intermediate Similarity 0.8372 NPC473246
Intermediate Similarity 0.8333 NPC472478
Intermediate Similarity 0.8333 NPC476809
Intermediate Similarity 0.8315 NPC76879
Intermediate Similarity 0.8315 NPC262043
Intermediate Similarity 0.8315 NPC2983
Intermediate Similarity 0.8295 NPC317590
Intermediate Similarity 0.8295 NPC93778
Intermediate Similarity 0.8295 NPC472481
Intermediate Similarity 0.8295 NPC472482
Intermediate Similarity 0.8295 NPC58063
Intermediate Similarity 0.8295 NPC475740
Intermediate Similarity 0.8295 NPC472484
Intermediate Similarity 0.8235 NPC201912
Intermediate Similarity 0.8235 NPC38350
Intermediate Similarity 0.8222 NPC171441
Intermediate Similarity 0.8222 NPC320026
Intermediate Similarity 0.8214 NPC477371
Intermediate Similarity 0.8202 NPC328539
Intermediate Similarity 0.8202 NPC328313
Intermediate Similarity 0.8202 NPC472483
Intermediate Similarity 0.8193 NPC165711
Intermediate Similarity 0.8182 NPC472479
Intermediate Similarity 0.8161 NPC59453
Intermediate Similarity 0.8161 NPC221758
Intermediate Similarity 0.8152 NPC111015
Intermediate Similarity 0.814 NPC260956
Intermediate Similarity 0.814 NPC151519
Intermediate Similarity 0.8132 NPC475806
Intermediate Similarity 0.8125 NPC307176
Intermediate Similarity 0.8118 NPC2482
Intermediate Similarity 0.8111 NPC305039
Intermediate Similarity 0.8111 NPC186688
Intermediate Similarity 0.8111 NPC309603
Intermediate Similarity 0.8111 NPC1015
Intermediate Similarity 0.8111 NPC31985
Intermediate Similarity 0.8111 NPC473999
Intermediate Similarity 0.8095 NPC471409
Intermediate Similarity 0.8095 NPC275494
Intermediate Similarity 0.809 NPC136548
Intermediate Similarity 0.809 NPC90652
Intermediate Similarity 0.8085 NPC18509
Intermediate Similarity 0.8068 NPC470574
Intermediate Similarity 0.8068 NPC471224
Intermediate Similarity 0.8068 NPC323765
Intermediate Similarity 0.8046 NPC168188
Intermediate Similarity 0.8046 NPC470015
Intermediate Similarity 0.8046 NPC69279
Intermediate Similarity 0.8046 NPC477373
Intermediate Similarity 0.8046 NPC472492
Intermediate Similarity 0.8046 NPC83569
Intermediate Similarity 0.8043 NPC250575
Intermediate Similarity 0.8043 NPC474807
Intermediate Similarity 0.8023 NPC471898
Intermediate Similarity 0.8023 NPC473217
Intermediate Similarity 0.8023 NPC278459
Intermediate Similarity 0.8023 NPC6434
Intermediate Similarity 0.8023 NPC121984
Intermediate Similarity 0.8022 NPC48010
Intermediate Similarity 0.8 NPC139397
Intermediate Similarity 0.8 NPC472490
Intermediate Similarity 0.8 NPC471722
Intermediate Similarity 0.8 NPC470417
Intermediate Similarity 0.7978 NPC195640
Intermediate Similarity 0.7978 NPC118648
Intermediate Similarity 0.7978 NPC473168
Intermediate Similarity 0.7978 NPC72133
Intermediate Similarity 0.7978 NPC222613
Intermediate Similarity 0.7978 NPC475022
Intermediate Similarity 0.7978 NPC51014
Intermediate Similarity 0.7978 NPC20688
Intermediate Similarity 0.7976 NPC266193
Intermediate Similarity 0.7976 NPC257666
Intermediate Similarity 0.7957 NPC8993
Intermediate Similarity 0.7955 NPC472265
Intermediate Similarity 0.7952 NPC251435
Intermediate Similarity 0.7935 NPC185936
Intermediate Similarity 0.7935 NPC204341
Intermediate Similarity 0.7935 NPC154101
Intermediate Similarity 0.7935 NPC473998
Intermediate Similarity 0.7935 NPC272746
Intermediate Similarity 0.7935 NPC168027
Intermediate Similarity 0.7931 NPC133391
Intermediate Similarity 0.7927 NPC303613
Intermediate Similarity 0.7927 NPC474228
Intermediate Similarity 0.7917 NPC154072
Intermediate Similarity 0.7917 NPC144956
Intermediate Similarity 0.7912 NPC119416
Intermediate Similarity 0.7912 NPC474245
Intermediate Similarity 0.7912 NPC275740
Intermediate Similarity 0.7912 NPC472475
Intermediate Similarity 0.7912 NPC476733
Intermediate Similarity 0.7912 NPC472477
Intermediate Similarity 0.7912 NPC215029
Intermediate Similarity 0.7912 NPC86319
Intermediate Similarity 0.7912 NPC32830
Intermediate Similarity 0.7907 NPC469637
Intermediate Similarity 0.7907 NPC108955
Intermediate Similarity 0.7901 NPC35734
Intermediate Similarity 0.7901 NPC260040
Intermediate Similarity 0.7901 NPC2634
Intermediate Similarity 0.7901 NPC265782
Intermediate Similarity 0.7901 NPC159577
Intermediate Similarity 0.7901 NPC282593
Intermediate Similarity 0.7901 NPC251929
Intermediate Similarity 0.7889 NPC96496
Intermediate Similarity 0.7882 NPC469996
Intermediate Similarity 0.7882 NPC189485
Intermediate Similarity 0.7882 NPC82635
Intermediate Similarity 0.7882 NPC476808
Intermediate Similarity 0.7872 NPC472824
Intermediate Similarity 0.7872 NPC271195
Intermediate Similarity 0.7872 NPC472932
Intermediate Similarity 0.7865 NPC94531
Intermediate Similarity 0.7865 NPC311702
Intermediate Similarity 0.7865 NPC474083
Intermediate Similarity 0.7865 NPC123319
Intermediate Similarity 0.7857 NPC180886
Intermediate Similarity 0.7849 NPC475255
Intermediate Similarity 0.7849 NPC474736
Intermediate Similarity 0.7841 NPC53733
Intermediate Similarity 0.7826 NPC69622
Intermediate Similarity 0.7826 NPC126993
Intermediate Similarity 0.7826 NPC85173
Intermediate Similarity 0.7826 NPC472476
Intermediate Similarity 0.7826 NPC191684
Intermediate Similarity 0.7826 NPC129913
Intermediate Similarity 0.7816 NPC55869
Intermediate Similarity 0.7805 NPC54123
Intermediate Similarity 0.7805 NPC115023
Intermediate Similarity 0.7805 NPC144627
Intermediate Similarity 0.7802 NPC117122
Intermediate Similarity 0.7802 NPC143767
Intermediate Similarity 0.7802 NPC193360
Intermediate Similarity 0.7802 NPC131470
Intermediate Similarity 0.7791 NPC170394
Intermediate Similarity 0.7791 NPC158846
Intermediate Similarity 0.7791 NPC231431
Intermediate Similarity 0.7789 NPC49371
Intermediate Similarity 0.7778 NPC89077
Intermediate Similarity 0.7778 NPC472869
Intermediate Similarity 0.7778 NPC472491
Intermediate Similarity 0.7778 NPC472494
Intermediate Similarity 0.7778 NPC155011
Intermediate Similarity 0.7778 NPC472488
Intermediate Similarity 0.7766 NPC245972
Intermediate Similarity 0.7766 NPC196485
Intermediate Similarity 0.7765 NPC212661
Intermediate Similarity 0.7765 NPC66105
Intermediate Similarity 0.7765 NPC472300
Intermediate Similarity 0.7765 NPC106078
Intermediate Similarity 0.7765 NPC471035
Intermediate Similarity 0.7755 NPC477915
Intermediate Similarity 0.7755 NPC22388
Intermediate Similarity 0.7755 NPC87351
Intermediate Similarity 0.7753 NPC96095
Intermediate Similarity 0.7753 NPC476412
Intermediate Similarity 0.7753 NPC33913
Intermediate Similarity 0.7753 NPC164577
Intermediate Similarity 0.7742 NPC131872
Intermediate Similarity 0.7742 NPC19114
Intermediate Similarity 0.7742 NPC262870
Intermediate Similarity 0.7738 NPC192540
Intermediate Similarity 0.7738 NPC279666

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  312.21
ALogP  1.3355
MLogP  3.55
XLogP  3.656
HDA  2
HBD  1
Rotatable Bonds  3
TPSA  37.3
RO5 Violation  0