Drug Information

Drug ID:  NPD3026
Drug Name:  Estrone Sulfuric Acid; Estrone-3-sulphate
Molecular Formula:  C18H22O5S
Canonical SMILES:  O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)O
Standard InCHI:  InChI=1S/C18H22O5S/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)/t14-,15-,16+,18+/m1/s1
Standard InCHIKey:  JKKFKPJIXZFSSB-CBZIJGRNSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD3026

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 NPC21216
High Similarity 0.9231 NPC190501
High Similarity 0.9231 NPC318552
High Similarity 0.8824 NPC258366
High Similarity 0.8824 NPC473974
High Similarity 0.8824 NPC31296
High Similarity 0.8824 NPC79933
High Similarity 0.8699 NPC15127
High Similarity 0.8667 NPC42657
High Similarity 0.864 NPC262936
High Similarity 0.864 NPC30491
High Similarity 0.8525 NPC32322
High Similarity 0.8525 NPC259703
Intermediate Similarity 0.8462 NPC322753
Intermediate Similarity 0.8387 NPC176208
Intermediate Similarity 0.832 NPC471187
Intermediate Similarity 0.832 NPC198014
Intermediate Similarity 0.8306 NPC253627
Intermediate Similarity 0.8306 NPC162935
Intermediate Similarity 0.8306 NPC249340
Intermediate Similarity 0.8306 NPC154696
Intermediate Similarity 0.8268 NPC269598
Intermediate Similarity 0.8254 NPC181334
Intermediate Similarity 0.824 NPC11250
Intermediate Similarity 0.8226 NPC241001
Intermediate Similarity 0.8189 NPC87985
Intermediate Similarity 0.813 NPC48342
Intermediate Similarity 0.813 NPC164649
Intermediate Similarity 0.811 NPC75432
Intermediate Similarity 0.8095 NPC121168
Intermediate Similarity 0.8077 NPC276238
Intermediate Similarity 0.8062 NPC176130
Intermediate Similarity 0.8062 NPC78364
Intermediate Similarity 0.8062 NPC84672
Intermediate Similarity 0.8062 NPC69424
Intermediate Similarity 0.8051 NPC11554
Intermediate Similarity 0.8047 NPC137750
Intermediate Similarity 0.8 NPC99734
Intermediate Similarity 0.7985 NPC252343
Intermediate Similarity 0.7984 NPC71610
Intermediate Similarity 0.7967 NPC33900
Intermediate Similarity 0.7937 NPC328504
Intermediate Similarity 0.7937 NPC164852
Intermediate Similarity 0.7923 NPC72667
Intermediate Similarity 0.7917 NPC141782
Intermediate Similarity 0.7886 NPC469719
Intermediate Similarity 0.7879 NPC108129
Intermediate Similarity 0.7874 NPC77569
Intermediate Similarity 0.7874 NPC142198
Intermediate Similarity 0.7857 NPC478121
Intermediate Similarity 0.7852 NPC477596
Intermediate Similarity 0.7851 NPC260323
Intermediate Similarity 0.7851 NPC176279
Intermediate Similarity 0.7846 NPC254492
Intermediate Similarity 0.784 NPC328694
Intermediate Similarity 0.7829 NPC474766
Intermediate Similarity 0.7829 NPC199273
Intermediate Similarity 0.7823 NPC154511
Intermediate Similarity 0.7823 NPC474387
Intermediate Similarity 0.7823 NPC137496
Intermediate Similarity 0.7823 NPC247858
Intermediate Similarity 0.7823 NPC257540
Intermediate Similarity 0.7823 NPC474358
Intermediate Similarity 0.782 NPC471851
Intermediate Similarity 0.7812 NPC91478
Intermediate Similarity 0.7805 NPC268160
Intermediate Similarity 0.7805 NPC195922
Intermediate Similarity 0.7803 NPC303910
Intermediate Similarity 0.7803 NPC171460
Intermediate Similarity 0.7795 NPC474175
Intermediate Similarity 0.7787 NPC250323
Intermediate Similarity 0.7778 NPC477594
Intermediate Similarity 0.7778 NPC202225
Intermediate Similarity 0.7778 NPC323074
Intermediate Similarity 0.7769 NPC137416
Intermediate Similarity 0.7769 NPC13482
Intermediate Similarity 0.7742 NPC35797
Intermediate Similarity 0.7742 NPC192948
Intermediate Similarity 0.7742 NPC147179
Intermediate Similarity 0.7734 NPC120545
Intermediate Similarity 0.7731 NPC188677
Intermediate Similarity 0.7727 NPC96024
Intermediate Similarity 0.7721 NPC43353
Intermediate Similarity 0.7717 NPC325544
Intermediate Similarity 0.7717 NPC318581
Intermediate Similarity 0.7717 NPC477037
Intermediate Similarity 0.7712 NPC8931
Intermediate Similarity 0.7712 NPC261573
Intermediate Similarity 0.7712 NPC120693
Intermediate Similarity 0.7705 NPC77772
Intermediate Similarity 0.7705 NPC95716
Intermediate Similarity 0.7705 NPC471188
Intermediate Similarity 0.7704 NPC477139
Intermediate Similarity 0.7704 NPC475627
Intermediate Similarity 0.7704 NPC475457
Intermediate Similarity 0.7704 NPC18982
Intermediate Similarity 0.7704 NPC475346
Intermediate Similarity 0.7704 NPC78307
Intermediate Similarity 0.7698 NPC476534
Intermediate Similarity 0.7687 NPC164295
Intermediate Similarity 0.7687 NPC243305
Intermediate Similarity 0.7687 NPC476847
Intermediate Similarity 0.7681 NPC234548
Intermediate Similarity 0.7681 NPC248287
Intermediate Similarity 0.768 NPC38893
Intermediate Similarity 0.768 NPC471928
Intermediate Similarity 0.768 NPC477137
Intermediate Similarity 0.768 NPC308311
Intermediate Similarity 0.768 NPC308828
Intermediate Similarity 0.768 NPC471924
Intermediate Similarity 0.768 NPC471925
Intermediate Similarity 0.768 NPC219112
Intermediate Similarity 0.768 NPC471668
Intermediate Similarity 0.7674 NPC321402
Intermediate Similarity 0.7674 NPC164947
Intermediate Similarity 0.7669 NPC25736
Intermediate Similarity 0.7669 NPC206028
Intermediate Similarity 0.7667 NPC228737
Intermediate Similarity 0.7664 NPC193358
Intermediate Similarity 0.766 NPC477207
Intermediate Similarity 0.7656 NPC190971
Intermediate Similarity 0.7652 NPC471530
Intermediate Similarity 0.7642 NPC46940
Intermediate Similarity 0.7642 NPC286222
Intermediate Similarity 0.763 NPC165612
Intermediate Similarity 0.7623 NPC475002
Intermediate Similarity 0.7623 NPC95126
Intermediate Similarity 0.7619 NPC172219
Intermediate Similarity 0.7619 NPC304510
Intermediate Similarity 0.7619 NPC471926
Intermediate Similarity 0.7619 NPC477136
Intermediate Similarity 0.7619 NPC16030
Intermediate Similarity 0.7609 NPC477592
Intermediate Similarity 0.7609 NPC475957
Intermediate Similarity 0.7609 NPC471152
Intermediate Similarity 0.7594 NPC3009
Intermediate Similarity 0.7594 NPC48248
Intermediate Similarity 0.7591 NPC153088
Intermediate Similarity 0.7591 NPC103082
Intermediate Similarity 0.7589 NPC477209
Intermediate Similarity 0.7583 NPC70843
Intermediate Similarity 0.7581 NPC715
Intermediate Similarity 0.7578 NPC68339
Intermediate Similarity 0.7576 NPC471935
Intermediate Similarity 0.7576 NPC471929
Intermediate Similarity 0.7576 NPC471930
Intermediate Similarity 0.7574 NPC476282
Intermediate Similarity 0.7574 NPC111845
Intermediate Similarity 0.7574 NPC49742
Intermediate Similarity 0.7561 NPC266937
Intermediate Similarity 0.7561 NPC470770
Intermediate Similarity 0.7559 NPC469609
Intermediate Similarity 0.7559 NPC471671
Intermediate Similarity 0.7557 NPC471927
Intermediate Similarity 0.7556 NPC291001
Intermediate Similarity 0.7556 NPC239134
Intermediate Similarity 0.7554 NPC471974
Intermediate Similarity 0.7554 NPC477593
Intermediate Similarity 0.7554 NPC469681
Intermediate Similarity 0.7554 NPC469680
Intermediate Similarity 0.7541 NPC88141
Intermediate Similarity 0.754 NPC92
Intermediate Similarity 0.754 NPC141001
Intermediate Similarity 0.754 NPC469663
Intermediate Similarity 0.7538 NPC282577
Intermediate Similarity 0.7537 NPC131684
Intermediate Similarity 0.7537 NPC99731
Intermediate Similarity 0.7536 NPC7464
Intermediate Similarity 0.7521 NPC151477
Intermediate Similarity 0.752 NPC471534
Intermediate Similarity 0.7519 NPC476536
Intermediate Similarity 0.7518 NPC477275
Intermediate Similarity 0.7518 NPC293454
Intermediate Similarity 0.7518 NPC213122
Intermediate Similarity 0.75 NPC93071
Intermediate Similarity 0.75 NPC177962
Intermediate Similarity 0.75 NPC470649
Intermediate Similarity 0.75 NPC478107
Intermediate Similarity 0.75 NPC126002
Intermediate Similarity 0.75 NPC62867
Intermediate Similarity 0.75 NPC471186
Intermediate Similarity 0.75 NPC469644
Intermediate Similarity 0.7482 NPC98804
Intermediate Similarity 0.7482 NPC277559
Intermediate Similarity 0.7482 NPC49911
Intermediate Similarity 0.7482 NPC476393
Intermediate Similarity 0.7482 NPC36868
Intermediate Similarity 0.7481 NPC375356
Intermediate Similarity 0.7481 NPC273683
Intermediate Similarity 0.748 NPC222905
Intermediate Similarity 0.748 NPC325295
Intermediate Similarity 0.748 NPC76308
Intermediate Similarity 0.7464 NPC173569
Intermediate Similarity 0.7464 NPC95485
Intermediate Similarity 0.7464 NPC88065
Intermediate Similarity 0.7464 NPC472804
Intermediate Similarity 0.7464 NPC283088
Intermediate Similarity 0.7464 NPC477874
Intermediate Similarity 0.7464 NPC89504
Intermediate Similarity 0.7464 NPC279463

Drug Structure

External Identifiers

TTD   DIB007359; DAP000818; DNC001150
DrugBank   DB04574
ChEMBL   CHEMBL494753
IUPHAR/BPS   4749
PharmaGKB   PA165958342
KEGG Drug  
PubChem CID   5351489
ChEBI   17474
CAS Number  481-97-0

Drug Properties

Molecular Weight  350.12
ALogP  0.051
MLogP  2.78
XLogP  2.742
HDA  4
HBD  1
Rotatable Bonds  4
TPSA  89.05
RO5 Violation  0