Drug Information

Drug ID:  NPD3024
Drug Name:  Conjugated Equine Estrogens
Molecular Formula:  C18H22O5S.Na
Canonical SMILES:  O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)[O-].[Na+]
Standard InCHI:  InChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1
Standard InCHIKey:  VUCAHVBMSFIGAI-ZFINNJDLSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD3024

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 0.9823 NPC21216
High Similarity 0.9224 NPC190501
High Similarity 0.9224 NPC318552
High Similarity 0.8814 NPC79933
High Similarity 0.8814 NPC473974
High Similarity 0.8814 NPC31296
High Similarity 0.8814 NPC258366
High Similarity 0.8689 NPC15127
High Similarity 0.8655 NPC42657
High Similarity 0.8629 NPC30491
High Similarity 0.8629 NPC262936
High Similarity 0.8512 NPC32322
High Similarity 0.8512 NPC259703
Intermediate Similarity 0.8448 NPC322753
Intermediate Similarity 0.8374 NPC176208
Intermediate Similarity 0.8306 NPC471187
Intermediate Similarity 0.8306 NPC198014
Intermediate Similarity 0.8293 NPC162935
Intermediate Similarity 0.8293 NPC154696
Intermediate Similarity 0.8293 NPC249340
Intermediate Similarity 0.8293 NPC253627
Intermediate Similarity 0.8254 NPC269598
Intermediate Similarity 0.824 NPC75432
Intermediate Similarity 0.824 NPC181334
Intermediate Similarity 0.8226 NPC11250
Intermediate Similarity 0.8211 NPC241001
Intermediate Similarity 0.8175 NPC87985
Intermediate Similarity 0.8115 NPC164649
Intermediate Similarity 0.8115 NPC48342
Intermediate Similarity 0.8099 NPC33900
Intermediate Similarity 0.808 NPC121168
Intermediate Similarity 0.8062 NPC276238
Intermediate Similarity 0.8047 NPC176130
Intermediate Similarity 0.8047 NPC84672
Intermediate Similarity 0.8047 NPC69424
Intermediate Similarity 0.8047 NPC78364
Intermediate Similarity 0.8034 NPC11554
Intermediate Similarity 0.8031 NPC137750
Intermediate Similarity 0.7984 NPC99734
Intermediate Similarity 0.797 NPC252343
Intermediate Similarity 0.7969 NPC71610
Intermediate Similarity 0.792 NPC328504
Intermediate Similarity 0.792 NPC164852
Intermediate Similarity 0.7907 NPC72667
Intermediate Similarity 0.7899 NPC141782
Intermediate Similarity 0.7869 NPC469719
Intermediate Similarity 0.7863 NPC108129
Intermediate Similarity 0.7857 NPC77569
Intermediate Similarity 0.7857 NPC142198
Intermediate Similarity 0.784 NPC478121
Intermediate Similarity 0.7836 NPC477596
Intermediate Similarity 0.7833 NPC176279
Intermediate Similarity 0.7833 NPC260323
Intermediate Similarity 0.7829 NPC254492
Intermediate Similarity 0.7823 NPC328694
Intermediate Similarity 0.7812 NPC474766
Intermediate Similarity 0.7812 NPC199273
Intermediate Similarity 0.7805 NPC137496
Intermediate Similarity 0.7805 NPC154511
Intermediate Similarity 0.7805 NPC247858
Intermediate Similarity 0.7805 NPC257540
Intermediate Similarity 0.7805 NPC474387
Intermediate Similarity 0.7805 NPC474358
Intermediate Similarity 0.7803 NPC164295
Intermediate Similarity 0.7803 NPC471851
Intermediate Similarity 0.7795 NPC91478
Intermediate Similarity 0.7787 NPC268160
Intermediate Similarity 0.7787 NPC195922
Intermediate Similarity 0.7786 NPC303910
Intermediate Similarity 0.7786 NPC171460
Intermediate Similarity 0.7778 NPC474175
Intermediate Similarity 0.7769 NPC250323
Intermediate Similarity 0.7761 NPC477594
Intermediate Similarity 0.7761 NPC202225
Intermediate Similarity 0.7752 NPC137416
Intermediate Similarity 0.775 NPC13482
Intermediate Similarity 0.7724 NPC192948
Intermediate Similarity 0.7724 NPC35797
Intermediate Similarity 0.7724 NPC147179
Intermediate Similarity 0.7717 NPC120545
Intermediate Similarity 0.7712 NPC188677
Intermediate Similarity 0.771 NPC96024
Intermediate Similarity 0.7704 NPC43353
Intermediate Similarity 0.7692 NPC8931
Intermediate Similarity 0.7692 NPC261573
Intermediate Similarity 0.7692 NPC120693
Intermediate Similarity 0.7687 NPC475627
Intermediate Similarity 0.7687 NPC18982
Intermediate Similarity 0.7687 NPC477139
Intermediate Similarity 0.7687 NPC78307
Intermediate Similarity 0.7687 NPC475346
Intermediate Similarity 0.7687 NPC475457
Intermediate Similarity 0.7686 NPC77772
Intermediate Similarity 0.7686 NPC471188
Intermediate Similarity 0.7686 NPC95716
Intermediate Similarity 0.7669 NPC239134
Intermediate Similarity 0.7669 NPC243305
Intermediate Similarity 0.7669 NPC476847
Intermediate Similarity 0.7664 NPC234548
Intermediate Similarity 0.7664 NPC248287
Intermediate Similarity 0.7661 NPC471925
Intermediate Similarity 0.7661 NPC477137
Intermediate Similarity 0.7661 NPC471668
Intermediate Similarity 0.7661 NPC308828
Intermediate Similarity 0.7661 NPC308311
Intermediate Similarity 0.7661 NPC471924
Intermediate Similarity 0.7661 NPC471928
Intermediate Similarity 0.7661 NPC219112
Intermediate Similarity 0.7661 NPC38893
Intermediate Similarity 0.7656 NPC321402
Intermediate Similarity 0.7656 NPC164947
Intermediate Similarity 0.7652 NPC25736
Intermediate Similarity 0.7652 NPC206028
Intermediate Similarity 0.7647 NPC228737
Intermediate Similarity 0.7647 NPC193358
Intermediate Similarity 0.7643 NPC477207
Intermediate Similarity 0.7638 NPC190971
Intermediate Similarity 0.7634 NPC471530
Intermediate Similarity 0.7623 NPC46940
Intermediate Similarity 0.7623 NPC286222
Intermediate Similarity 0.7619 NPC323074
Intermediate Similarity 0.7612 NPC165612
Intermediate Similarity 0.7603 NPC95126
Intermediate Similarity 0.7603 NPC475002
Intermediate Similarity 0.76 NPC477136
Intermediate Similarity 0.76 NPC471926
Intermediate Similarity 0.76 NPC304510
Intermediate Similarity 0.76 NPC172219
Intermediate Similarity 0.76 NPC16030
Intermediate Similarity 0.7591 NPC471152
Intermediate Similarity 0.7591 NPC477592
Intermediate Similarity 0.7591 NPC475957
Intermediate Similarity 0.7576 NPC48248
Intermediate Similarity 0.7576 NPC3009
Intermediate Similarity 0.7574 NPC89504
Intermediate Similarity 0.7574 NPC103082
Intermediate Similarity 0.7574 NPC95485
Intermediate Similarity 0.7574 NPC153088
Intermediate Similarity 0.7574 NPC88065
Intermediate Similarity 0.7571 NPC477209
Intermediate Similarity 0.7563 NPC70843
Intermediate Similarity 0.7561 NPC715
Intermediate Similarity 0.7559 NPC477037
Intermediate Similarity 0.7559 NPC325544
Intermediate Similarity 0.7559 NPC318581
Intermediate Similarity 0.7559 NPC68339
Intermediate Similarity 0.7557 NPC177925
Intermediate Similarity 0.7557 NPC471929
Intermediate Similarity 0.7557 NPC471935
Intermediate Similarity 0.7557 NPC471930
Intermediate Similarity 0.7556 NPC476282
Intermediate Similarity 0.7556 NPC111845
Intermediate Similarity 0.7556 NPC49742
Intermediate Similarity 0.7554 NPC476534
Intermediate Similarity 0.7541 NPC266937
Intermediate Similarity 0.7541 NPC470770
Intermediate Similarity 0.754 NPC471671
Intermediate Similarity 0.754 NPC469609
Intermediate Similarity 0.7538 NPC471927
Intermediate Similarity 0.7537 NPC291001
Intermediate Similarity 0.7536 NPC469681
Intermediate Similarity 0.7536 NPC469680
Intermediate Similarity 0.7536 NPC471974
Intermediate Similarity 0.7536 NPC477593
Intermediate Similarity 0.7521 NPC88141
Intermediate Similarity 0.752 NPC92
Intermediate Similarity 0.752 NPC141001
Intermediate Similarity 0.752 NPC469663
Intermediate Similarity 0.752 NPC312105
Intermediate Similarity 0.7519 NPC131684
Intermediate Similarity 0.7519 NPC282577
Intermediate Similarity 0.7519 NPC99731
Intermediate Similarity 0.7518 NPC7464
Intermediate Similarity 0.75 NPC477275
Intermediate Similarity 0.75 NPC471534
Intermediate Similarity 0.75 NPC293454
Intermediate Similarity 0.75 NPC151477
Intermediate Similarity 0.75 NPC213122
Intermediate Similarity 0.7481 NPC470649
Intermediate Similarity 0.7481 NPC478107
Intermediate Similarity 0.7481 NPC183103
Intermediate Similarity 0.748 NPC62867
Intermediate Similarity 0.748 NPC126002
Intermediate Similarity 0.748 NPC469644
Intermediate Similarity 0.748 NPC177962
Intermediate Similarity 0.748 NPC93071
Intermediate Similarity 0.7479 NPC471186
Intermediate Similarity 0.7464 NPC36868
Intermediate Similarity 0.7464 NPC476393
Intermediate Similarity 0.7464 NPC49911
Intermediate Similarity 0.7464 NPC277559
Intermediate Similarity 0.7464 NPC98804
Intermediate Similarity 0.7462 NPC375356
Intermediate Similarity 0.7462 NPC273683
Intermediate Similarity 0.746 NPC325295
Intermediate Similarity 0.746 NPC76308
Intermediate Similarity 0.7459 NPC222905
Intermediate Similarity 0.7445 NPC472804
Intermediate Similarity 0.7445 NPC283088
Intermediate Similarity 0.7445 NPC173569

Drug Structure

External Identifiers

TTD   DNC001150
DrugBank   DB00286
ChEMBL   CHEMBL2106240
IUPHAR/BPS  
PharmaGKB   PA164754789
KEGG Drug   D04070
PubChem CID  
ChEBI   8389
CAS Number  12126-59-9

Drug Properties

Molecular Weight  349.11
ALogP  -0.6268
MLogP  2.78
XLogP  2.742
HDA  4
HBD  0
Rotatable Bonds  4
TPSA  91.88
RO5 Violation  0