Drug Information

Drug ID:  NPD4623
Drug Name:  Gestodene
Molecular Formula:  C21H26O2
Canonical SMILES:  C#C[C@]1(O)C=C[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
Standard InCHI:  InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
Standard InCHIKey:  SIGSPDASOTUPFS-XUDSTZEESA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD4623

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 0.8765 NPC471409
High Similarity 0.8765 NPC275494
High Similarity 0.8554 NPC476809
Intermediate Similarity 0.8434 NPC170394
Intermediate Similarity 0.8415 NPC266193
Intermediate Similarity 0.8415 NPC257666
Intermediate Similarity 0.8391 NPC194417
Intermediate Similarity 0.8372 NPC476412
Intermediate Similarity 0.8353 NPC193347
Intermediate Similarity 0.8333 NPC475806
Intermediate Similarity 0.8315 NPC262043
Intermediate Similarity 0.8295 NPC471792
Intermediate Similarity 0.8295 NPC136948
Intermediate Similarity 0.8293 NPC472305
Intermediate Similarity 0.8276 NPC476426
Intermediate Similarity 0.8202 NPC48107
Intermediate Similarity 0.8193 NPC34110
Intermediate Similarity 0.8193 NPC165711
Intermediate Similarity 0.8182 NPC472869
Intermediate Similarity 0.8161 NPC144258
Intermediate Similarity 0.8161 NPC248758
Intermediate Similarity 0.8152 NPC8993
Intermediate Similarity 0.8148 NPC247586
Intermediate Similarity 0.8118 NPC469637
Intermediate Similarity 0.8118 NPC2482
Intermediate Similarity 0.8111 NPC26959
Intermediate Similarity 0.8111 NPC309603
Intermediate Similarity 0.8111 NPC2983
Intermediate Similarity 0.8111 NPC473999
Intermediate Similarity 0.8111 NPC268406
Intermediate Similarity 0.8095 NPC179028
Intermediate Similarity 0.809 NPC476409
Intermediate Similarity 0.8072 NPC263582
Intermediate Similarity 0.8072 NPC151622
Intermediate Similarity 0.8072 NPC7629
Intermediate Similarity 0.8068 NPC29447
Intermediate Similarity 0.8068 NPC471224
Intermediate Similarity 0.8046 NPC49019
Intermediate Similarity 0.8043 NPC474736
Intermediate Similarity 0.8023 NPC471898
Intermediate Similarity 0.8023 NPC226068
Intermediate Similarity 0.8023 NPC473217
Intermediate Similarity 0.8023 NPC278459
Intermediate Similarity 0.8023 NPC150506
Intermediate Similarity 0.8023 NPC121984
Intermediate Similarity 0.8022 NPC48010
Intermediate Similarity 0.8 NPC320665
Intermediate Similarity 0.8 NPC215843
Intermediate Similarity 0.8 NPC72397
Intermediate Similarity 0.8 NPC472870
Intermediate Similarity 0.8 NPC308038
Intermediate Similarity 0.8 NPC471791
Intermediate Similarity 0.8 NPC471793
Intermediate Similarity 0.7978 NPC472986
Intermediate Similarity 0.7978 NPC472479
Intermediate Similarity 0.7978 NPC472985
Intermediate Similarity 0.7978 NPC472974
Intermediate Similarity 0.7976 NPC61952
Intermediate Similarity 0.7976 NPC97377
Intermediate Similarity 0.7955 NPC161423
Intermediate Similarity 0.7955 NPC329043
Intermediate Similarity 0.7955 NPC227064
Intermediate Similarity 0.7955 NPC472864
Intermediate Similarity 0.7955 NPC237712
Intermediate Similarity 0.7955 NPC58841
Intermediate Similarity 0.7955 NPC472865
Intermediate Similarity 0.7955 NPC321187
Intermediate Similarity 0.7955 NPC214043
Intermediate Similarity 0.7955 NPC19849
Intermediate Similarity 0.7955 NPC85774
Intermediate Similarity 0.7952 NPC192540
Intermediate Similarity 0.7952 NPC279666
Intermediate Similarity 0.7935 NPC204341
Intermediate Similarity 0.7935 NPC473998
Intermediate Similarity 0.7931 NPC238991
Intermediate Similarity 0.7931 NPC302661
Intermediate Similarity 0.7931 NPC472867
Intermediate Similarity 0.7931 NPC320514
Intermediate Similarity 0.7912 NPC118011
Intermediate Similarity 0.7912 NPC472973
Intermediate Similarity 0.7912 NPC36668
Intermediate Similarity 0.7907 NPC138492
Intermediate Similarity 0.7907 NPC824
Intermediate Similarity 0.7907 NPC233352
Intermediate Similarity 0.7907 NPC108955
Intermediate Similarity 0.7907 NPC472478
Intermediate Similarity 0.7889 NPC58063
Intermediate Similarity 0.7889 NPC93778
Intermediate Similarity 0.7882 NPC189485
Intermediate Similarity 0.7882 NPC476808
Intermediate Similarity 0.7882 NPC198240
Intermediate Similarity 0.7882 NPC62336
Intermediate Similarity 0.7872 NPC271195
Intermediate Similarity 0.7872 NPC259286
Intermediate Similarity 0.7865 NPC469948
Intermediate Similarity 0.7865 NPC269638
Intermediate Similarity 0.7865 NPC179006
Intermediate Similarity 0.7865 NPC474537
Intermediate Similarity 0.7865 NPC274724
Intermediate Similarity 0.7865 NPC474083
Intermediate Similarity 0.7865 NPC469993
Intermediate Similarity 0.7865 NPC474853
Intermediate Similarity 0.7857 NPC69143
Intermediate Similarity 0.7857 NPC180886
Intermediate Similarity 0.7849 NPC109305
Intermediate Similarity 0.7841 NPC97913
Intermediate Similarity 0.7841 NPC53733
Intermediate Similarity 0.7841 NPC215893
Intermediate Similarity 0.7831 NPC241854
Intermediate Similarity 0.7831 NPC103958
Intermediate Similarity 0.7831 NPC183503
Intermediate Similarity 0.7831 NPC476046
Intermediate Similarity 0.7831 NPC161923
Intermediate Similarity 0.7831 NPC283908
Intermediate Similarity 0.7831 NPC251970
Intermediate Similarity 0.7826 NPC472866
Intermediate Similarity 0.7826 NPC320026
Intermediate Similarity 0.7816 NPC225515
Intermediate Similarity 0.7816 NPC477372
Intermediate Similarity 0.7816 NPC55869
Intermediate Similarity 0.7816 NPC147066
Intermediate Similarity 0.7805 NPC84790
Intermediate Similarity 0.7802 NPC117122
Intermediate Similarity 0.7791 NPC231431
Intermediate Similarity 0.7791 NPC474113
Intermediate Similarity 0.7789 NPC249954
Intermediate Similarity 0.7778 NPC327115
Intermediate Similarity 0.7778 NPC145879
Intermediate Similarity 0.7778 NPC469994
Intermediate Similarity 0.7778 NPC470955
Intermediate Similarity 0.7778 NPC82979
Intermediate Similarity 0.7778 NPC31564
Intermediate Similarity 0.7778 NPC474778
Intermediate Similarity 0.7778 NPC474732
Intermediate Similarity 0.7778 NPC474733
Intermediate Similarity 0.7778 NPC94666
Intermediate Similarity 0.7766 NPC473172
Intermediate Similarity 0.7766 NPC473162
Intermediate Similarity 0.7766 NPC299100
Intermediate Similarity 0.7765 NPC472300
Intermediate Similarity 0.7765 NPC91665
Intermediate Similarity 0.7765 NPC74995
Intermediate Similarity 0.7753 NPC96095
Intermediate Similarity 0.7753 NPC473246
Intermediate Similarity 0.7753 NPC164577
Intermediate Similarity 0.7742 NPC472978
Intermediate Similarity 0.7742 NPC473986
Intermediate Similarity 0.7742 NPC474018
Intermediate Similarity 0.7738 NPC201027
Intermediate Similarity 0.7738 NPC476346
Intermediate Similarity 0.7738 NPC476795
Intermediate Similarity 0.7727 NPC151519
Intermediate Similarity 0.7727 NPC469325
Intermediate Similarity 0.7727 NPC93590
Intermediate Similarity 0.7727 NPC472239
Intermediate Similarity 0.7717 NPC472477
Intermediate Similarity 0.7717 NPC326627
Intermediate Similarity 0.7717 NPC119416
Intermediate Similarity 0.7717 NPC472475
Intermediate Similarity 0.7717 NPC474918
Intermediate Similarity 0.7717 NPC310010
Intermediate Similarity 0.7711 NPC56747
Intermediate Similarity 0.7711 NPC109576
Intermediate Similarity 0.7711 NPC130016
Intermediate Similarity 0.7711 NPC180015
Intermediate Similarity 0.7701 NPC26139
Intermediate Similarity 0.7701 NPC37038
Intermediate Similarity 0.7701 NPC172013
Intermediate Similarity 0.7701 NPC472301
Intermediate Similarity 0.7692 NPC136548
Intermediate Similarity 0.7692 NPC287079
Intermediate Similarity 0.7692 NPC475740
Intermediate Similarity 0.7692 NPC236618
Intermediate Similarity 0.7692 NPC128644
Intermediate Similarity 0.7684 NPC180950
Intermediate Similarity 0.7674 NPC297996
Intermediate Similarity 0.7674 NPC74410
Intermediate Similarity 0.7674 NPC475994
Intermediate Similarity 0.7674 NPC169095
Intermediate Similarity 0.7667 NPC6185
Intermediate Similarity 0.7667 NPC241512
Intermediate Similarity 0.7667 NPC470574
Intermediate Similarity 0.7667 NPC33663
Intermediate Similarity 0.766 NPC476416
Intermediate Similarity 0.766 NPC474807
Intermediate Similarity 0.766 NPC472871
Intermediate Similarity 0.766 NPC131840
Intermediate Similarity 0.766 NPC472930
Intermediate Similarity 0.766 NPC69454
Intermediate Similarity 0.7647 NPC92080
Intermediate Similarity 0.7647 NPC186554
Intermediate Similarity 0.7647 NPC76966
Intermediate Similarity 0.764 NPC477852
Intermediate Similarity 0.764 NPC105803
Intermediate Similarity 0.764 NPC102197
Intermediate Similarity 0.764 NPC297398
Intermediate Similarity 0.7634 NPC472476
Intermediate Similarity 0.7634 NPC85173
Intermediate Similarity 0.7634 NPC476369
Intermediate Similarity 0.7634 NPC476437

Drug Structure

External Identifiers

TTD  
DrugBank   DB06730
ChEMBL   CHEMBL1213583
IUPHAR/BPS  
PharmaGKB   PA165958397
KEGG Drug  
PubChem CID  
ChEBI   135323
CAS Number  60282-87-3

Drug Properties

Molecular Weight  310.19
ALogP  0.4753
MLogP  3.55
XLogP  3.659
HDA  2
HBD  1
Rotatable Bonds  3
TPSA  37.3
RO5 Violation  0