Drug Information

Drug ID:  NPD5284
Drug Name:  Canrenoate
Molecular Formula:  C22H30O4
Canonical SMILES:  OC(=O)CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C
Standard InCHI:  InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1
Standard InCHIKey:  PBKZPPIHUVSDNM-WNHSNXHDSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5284

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 0.9101 NPC204341
High Similarity 0.9 NPC152897
High Similarity 0.9 NPC66429
High Similarity 0.8913 NPC155676
High Similarity 0.8837 NPC83569
High Similarity 0.8837 NPC69279
High Similarity 0.8804 NPC171395
High Similarity 0.8804 NPC263347
High Similarity 0.8778 NPC46281
High Similarity 0.8721 NPC193347
High Similarity 0.8667 NPC262043
High Similarity 0.8667 NPC54689
High Similarity 0.8652 NPC136948
High Similarity 0.8652 NPC136548
High Similarity 0.8636 NPC29447
High Similarity 0.8621 NPC168188
High Similarity 0.8621 NPC470015
High Similarity 0.8621 NPC477852
High Similarity 0.8605 NPC38350
High Similarity 0.8605 NPC201912
High Similarity 0.8605 NPC477372
High Similarity 0.8602 NPC162001
High Similarity 0.8602 NPC45324
High Similarity 0.8602 NPC222845
High Similarity 0.8587 NPC243866
High Similarity 0.8556 NPC247406
High Similarity 0.8556 NPC48866
High Similarity 0.8526 NPC235464
High Similarity 0.8526 NPC166745
High Similarity 0.8526 NPC186810
High Similarity 0.8523 NPC144258
High Similarity 0.8506 NPC320514
High Similarity 0.8506 NPC260956
High Similarity 0.8506 NPC133391
Intermediate Similarity 0.8478 NPC45269
Intermediate Similarity 0.8478 NPC19114
Intermediate Similarity 0.8478 NPC154101
Intermediate Similarity 0.8444 NPC312215
Intermediate Similarity 0.8427 NPC94531
Intermediate Similarity 0.8427 NPC311702
Intermediate Similarity 0.8427 NPC123319
Intermediate Similarity 0.8427 NPC11711
Intermediate Similarity 0.8421 NPC57416
Intermediate Similarity 0.8421 NPC107243
Intermediate Similarity 0.8409 NPC310470
Intermediate Similarity 0.8409 NPC477373
Intermediate Similarity 0.8391 NPC147066
Intermediate Similarity 0.8372 NPC477371
Intermediate Similarity 0.8372 NPC196827
Intermediate Similarity 0.8372 NPC274996
Intermediate Similarity 0.837 NPC123854
Intermediate Similarity 0.837 NPC129913
Intermediate Similarity 0.8352 NPC72397
Intermediate Similarity 0.8352 NPC294480
Intermediate Similarity 0.8352 NPC320665
Intermediate Similarity 0.8351 NPC99411
Intermediate Similarity 0.8333 NPC6247
Intermediate Similarity 0.8333 NPC48647
Intermediate Similarity 0.8333 NPC212843
Intermediate Similarity 0.8333 NPC477813
Intermediate Similarity 0.8315 NPC209882
Intermediate Similarity 0.8298 NPC7165
Intermediate Similarity 0.828 NPC23434
Intermediate Similarity 0.828 NPC150383
Intermediate Similarity 0.8265 NPC204450
Intermediate Similarity 0.8265 NPC195290
Intermediate Similarity 0.8261 NPC326627
Intermediate Similarity 0.8261 NPC305039
Intermediate Similarity 0.8261 NPC477943
Intermediate Similarity 0.8261 NPC310010
Intermediate Similarity 0.8261 NPC155479
Intermediate Similarity 0.8256 NPC74410
Intermediate Similarity 0.8235 NPC309399
Intermediate Similarity 0.8235 NPC180886
Intermediate Similarity 0.8222 NPC473038
Intermediate Similarity 0.8211 NPC20546
Intermediate Similarity 0.8191 NPC470376
Intermediate Similarity 0.8191 NPC25750
Intermediate Similarity 0.8191 NPC470375
Intermediate Similarity 0.8191 NPC233118
Intermediate Similarity 0.8191 NPC474807
Intermediate Similarity 0.8191 NPC250575
Intermediate Similarity 0.8182 NPC278459
Intermediate Similarity 0.8182 NPC236390
Intermediate Similarity 0.8152 NPC183546
Intermediate Similarity 0.8144 NPC197386
Intermediate Similarity 0.814 NPC165711
Intermediate Similarity 0.8111 NPC227064
Intermediate Similarity 0.8111 NPC472480
Intermediate Similarity 0.8111 NPC161423
Intermediate Similarity 0.8111 NPC473246
Intermediate Similarity 0.8111 NPC329043
Intermediate Similarity 0.8111 NPC164577
Intermediate Similarity 0.8111 NPC87552
Intermediate Similarity 0.8111 NPC58841
Intermediate Similarity 0.8111 NPC321187
Intermediate Similarity 0.8105 NPC56525
Intermediate Similarity 0.809 NPC327969
Intermediate Similarity 0.809 NPC321289
Intermediate Similarity 0.809 NPC296367
Intermediate Similarity 0.8085 NPC473986
Intermediate Similarity 0.8085 NPC474018
Intermediate Similarity 0.8081 NPC22388
Intermediate Similarity 0.8068 NPC26139
Intermediate Similarity 0.8065 NPC476733
Intermediate Similarity 0.8065 NPC84271
Intermediate Similarity 0.8065 NPC102414
Intermediate Similarity 0.8065 NPC36668
Intermediate Similarity 0.8065 NPC118011
Intermediate Similarity 0.8065 NPC215029
Intermediate Similarity 0.8065 NPC77168
Intermediate Similarity 0.8046 NPC189485
Intermediate Similarity 0.8043 NPC96496
Intermediate Similarity 0.8041 NPC469432
Intermediate Similarity 0.8022 NPC269638
Intermediate Similarity 0.8022 NPC474537
Intermediate Similarity 0.8022 NPC142649
Intermediate Similarity 0.8022 NPC323765
Intermediate Similarity 0.8022 NPC474218
Intermediate Similarity 0.8021 NPC241156
Intermediate Similarity 0.8021 NPC469599
Intermediate Similarity 0.8021 NPC69548
Intermediate Similarity 0.8021 NPC184848
Intermediate Similarity 0.8 NPC206810
Intermediate Similarity 0.8 NPC134826
Intermediate Similarity 0.8 NPC301065
Intermediate Similarity 0.8 NPC472226
Intermediate Similarity 0.8 NPC167103
Intermediate Similarity 0.8 NPC102197
Intermediate Similarity 0.8 NPC472492
Intermediate Similarity 0.8 NPC49019
Intermediate Similarity 0.8 NPC472225
Intermediate Similarity 0.8 NPC97913
Intermediate Similarity 0.8 NPC472942
Intermediate Similarity 0.7979 NPC320026
Intermediate Similarity 0.7979 NPC171441
Intermediate Similarity 0.7979 NPC69622
Intermediate Similarity 0.7978 NPC150506
Intermediate Similarity 0.7978 NPC225515
Intermediate Similarity 0.7978 NPC471898
Intermediate Similarity 0.7978 NPC142244
Intermediate Similarity 0.7959 NPC471717
Intermediate Similarity 0.7959 NPC10364
Intermediate Similarity 0.7957 NPC44181
Intermediate Similarity 0.7957 NPC48107
Intermediate Similarity 0.7957 NPC117122
Intermediate Similarity 0.7955 NPC215843
Intermediate Similarity 0.7941 NPC44063
Intermediate Similarity 0.7938 NPC472941
Intermediate Similarity 0.7938 NPC456
Intermediate Similarity 0.7938 NPC125622
Intermediate Similarity 0.7938 NPC322063
Intermediate Similarity 0.7938 NPC95565
Intermediate Similarity 0.7935 NPC195640
Intermediate Similarity 0.7935 NPC89077
Intermediate Similarity 0.7935 NPC222613
Intermediate Similarity 0.7935 NPC475022
Intermediate Similarity 0.7935 NPC118648
Intermediate Similarity 0.7935 NPC472869
Intermediate Similarity 0.7921 NPC477812
Intermediate Similarity 0.7921 NPC235889
Intermediate Similarity 0.7917 NPC472224
Intermediate Similarity 0.7917 NPC49670
Intermediate Similarity 0.7917 NPC111015
Intermediate Similarity 0.7917 NPC472223
Intermediate Similarity 0.7917 NPC469406
Intermediate Similarity 0.7917 NPC166906
Intermediate Similarity 0.7912 NPC96095
Intermediate Similarity 0.7912 NPC85774
Intermediate Similarity 0.7912 NPC237712
Intermediate Similarity 0.7912 NPC320801
Intermediate Similarity 0.7912 NPC472865
Intermediate Similarity 0.7912 NPC214043
Intermediate Similarity 0.7912 NPC82902
Intermediate Similarity 0.7907 NPC192540
Intermediate Similarity 0.7907 NPC279666
Intermediate Similarity 0.7895 NPC297265
Intermediate Similarity 0.7889 NPC240302
Intermediate Similarity 0.7889 NPC100297
Intermediate Similarity 0.7889 NPC3511
Intermediate Similarity 0.7889 NPC469799
Intermediate Similarity 0.7889 NPC302661
Intermediate Similarity 0.7889 NPC142253
Intermediate Similarity 0.7889 NPC469806
Intermediate Similarity 0.7889 NPC238991
Intermediate Similarity 0.7879 NPC474720
Intermediate Similarity 0.7879 NPC144956
Intermediate Similarity 0.7879 NPC154072
Intermediate Similarity 0.7879 NPC51370
Intermediate Similarity 0.7879 NPC287833
Intermediate Similarity 0.7879 NPC205899
Intermediate Similarity 0.7879 NPC218383
Intermediate Similarity 0.7879 NPC316964
Intermediate Similarity 0.7872 NPC173042
Intermediate Similarity 0.7872 NPC112454
Intermediate Similarity 0.7872 NPC474570
Intermediate Similarity 0.7872 NPC2983
Intermediate Similarity 0.7872 NPC214387
Intermediate Similarity 0.7865 NPC37038
Intermediate Similarity 0.7865 NPC476809

Drug Structure

External Identifiers

TTD  
DrugBank   DB09015
ChEMBL   CHEMBL1616951
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI   50156
CAS Number  4138-96-9

Drug Properties

Molecular Weight  358.21
ALogP  1.0428
MLogP  3.44
XLogP  3.409
HDA  4
HBD  2
Rotatable Bonds  7
TPSA  74.6
RO5 Violation  0