Drug Information

Drug ID:  NPD6115
Drug Name:  Ursodeoxycholic Acid; Ursodiol
Molecular Formula:  C24H40O4
Canonical SMILES:  O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C
Standard InCHI:  InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
Standard InCHIKey:  RUDATBOHQWOJDD-UZVSRGJWSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD6115

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 NPC171426
High Similarity 1.0 NPC324700
High Similarity 1.0 NPC224802
High Similarity 1.0 NPC34046
High Similarity 1.0 NPC80089
High Similarity 0.9863 NPC201276
High Similarity 0.9863 NPC80891
High Similarity 0.9722 NPC4209
High Similarity 0.9589 NPC207010
High Similarity 0.9589 NPC317913
High Similarity 0.9583 NPC212733
High Similarity 0.9474 NPC121121
High Similarity 0.9444 NPC280026
High Similarity 0.9444 NPC167702
High Similarity 0.9333 NPC320144
High Similarity 0.9324 NPC143133
High Similarity 0.9324 NPC298168
High Similarity 0.9231 NPC473336
High Similarity 0.9231 NPC471044
High Similarity 0.9211 NPC477851
High Similarity 0.92 NPC185465
High Similarity 0.9091 NPC12933
High Similarity 0.9041 NPC232112
High Similarity 0.9 NPC472272
High Similarity 0.9 NPC302111
High Similarity 0.8974 NPC61107
High Similarity 0.8974 NPC30583
High Similarity 0.8974 NPC289486
High Similarity 0.8961 NPC261616
High Similarity 0.8947 NPC329117
High Similarity 0.8904 NPC320549
High Similarity 0.8904 NPC156277
High Similarity 0.8904 NPC58057
High Similarity 0.8904 NPC151018
High Similarity 0.8889 NPC476734
High Similarity 0.8889 NPC319671
High Similarity 0.8889 NPC469941
High Similarity 0.8889 NPC252032
High Similarity 0.8846 NPC58631
High Similarity 0.8846 NPC469745
High Similarity 0.88 NPC195155
High Similarity 0.88 NPC174964
High Similarity 0.88 NPC273366
High Similarity 0.88 NPC159789
High Similarity 0.88 NPC97534
High Similarity 0.8767 NPC477929
High Similarity 0.8734 NPC268040
High Similarity 0.8718 NPC470609
High Similarity 0.8684 NPC5767
High Similarity 0.8684 NPC472487
High Similarity 0.8684 NPC475742
High Similarity 0.8684 NPC472486
High Similarity 0.8675 NPC56962
High Similarity 0.8675 NPC24705
High Similarity 0.8667 NPC254340
High Similarity 0.8667 NPC477930
High Similarity 0.8649 NPC469940
High Similarity 0.8649 NPC89310
High Similarity 0.863 NPC213178
High Similarity 0.863 NPC131892
High Similarity 0.863 NPC327728
High Similarity 0.863 NPC196197
High Similarity 0.863 NPC6120
High Similarity 0.8608 NPC476071
High Similarity 0.859 NPC220379
High Similarity 0.8571 NPC221420
High Similarity 0.8571 NPC180199
High Similarity 0.8571 NPC77756
High Similarity 0.8571 NPC475031
High Similarity 0.8571 NPC212453
High Similarity 0.8571 NPC477919
High Similarity 0.8571 NPC23884
High Similarity 0.8553 NPC125767
High Similarity 0.8553 NPC472311
High Similarity 0.8553 NPC21220
High Similarity 0.8537 NPC2783
High Similarity 0.8519 NPC50438
High Similarity 0.8519 NPC473299
High Similarity 0.8519 NPC319909
High Similarity 0.8514 NPC477850
Intermediate Similarity 0.8472 NPC268736
Intermediate Similarity 0.8472 NPC42060
Intermediate Similarity 0.8472 NPC477931
Intermediate Similarity 0.8471 NPC52756
Intermediate Similarity 0.8462 NPC472608
Intermediate Similarity 0.8462 NPC471045
Intermediate Similarity 0.8462 NPC476732
Intermediate Similarity 0.8462 NPC199965
Intermediate Similarity 0.8442 NPC477932
Intermediate Similarity 0.8442 NPC477933
Intermediate Similarity 0.8434 NPC264005
Intermediate Similarity 0.8434 NPC269360
Intermediate Similarity 0.8434 NPC252714
Intermediate Similarity 0.8434 NPC33768
Intermediate Similarity 0.8415 NPC264317
Intermediate Similarity 0.8415 NPC294438
Intermediate Similarity 0.8378 NPC66407
Intermediate Similarity 0.8378 NPC64466
Intermediate Similarity 0.8375 NPC73515
Intermediate Similarity 0.8372 NPC291373
Intermediate Similarity 0.8372 NPC244356
Intermediate Similarity 0.8372 NPC224060
Intermediate Similarity 0.8372 NPC476189
Intermediate Similarity 0.8354 NPC476176
Intermediate Similarity 0.8333 NPC477918
Intermediate Similarity 0.8333 NPC16377
Intermediate Similarity 0.8333 NPC474719
Intermediate Similarity 0.8313 NPC476727
Intermediate Similarity 0.8313 NPC12774
Intermediate Similarity 0.8313 NPC476726
Intermediate Similarity 0.8313 NPC80700
Intermediate Similarity 0.8312 NPC477934
Intermediate Similarity 0.8293 NPC237938
Intermediate Similarity 0.8293 NPC219535
Intermediate Similarity 0.8289 NPC310766
Intermediate Similarity 0.8276 NPC277399
Intermediate Similarity 0.8272 NPC100366
Intermediate Similarity 0.8272 NPC154043
Intermediate Similarity 0.8272 NPC164289
Intermediate Similarity 0.8272 NPC202688
Intermediate Similarity 0.8272 NPC242771
Intermediate Similarity 0.8272 NPC60018
Intermediate Similarity 0.8272 NPC311642
Intermediate Similarity 0.8267 NPC251201
Intermediate Similarity 0.8267 NPC108131
Intermediate Similarity 0.8267 NPC63588
Intermediate Similarity 0.8267 NPC232925
Intermediate Similarity 0.8267 NPC192192
Intermediate Similarity 0.8235 NPC213832
Intermediate Similarity 0.8235 NPC220498
Intermediate Similarity 0.8235 NPC57954
Intermediate Similarity 0.8228 NPC31031
Intermediate Similarity 0.8228 NPC243594
Intermediate Similarity 0.8228 NPC26029
Intermediate Similarity 0.8214 NPC263802
Intermediate Similarity 0.8214 NPC239938
Intermediate Similarity 0.8214 NPC202937
Intermediate Similarity 0.8205 NPC471046
Intermediate Similarity 0.8193 NPC131350
Intermediate Similarity 0.8193 NPC473350
Intermediate Similarity 0.8182 NPC62407
Intermediate Similarity 0.8182 NPC133922
Intermediate Similarity 0.8182 NPC287354
Intermediate Similarity 0.8182 NPC279974
Intermediate Similarity 0.8182 NPC263135
Intermediate Similarity 0.8182 NPC288906
Intermediate Similarity 0.8171 NPC477285
Intermediate Similarity 0.8171 NPC111582
Intermediate Similarity 0.8171 NPC327451
Intermediate Similarity 0.8171 NPC471037
Intermediate Similarity 0.8158 NPC1340
Intermediate Similarity 0.8158 NPC127094
Intermediate Similarity 0.8158 NPC470071
Intermediate Similarity 0.8158 NPC252182
Intermediate Similarity 0.8158 NPC187471
Intermediate Similarity 0.8148 NPC280781
Intermediate Similarity 0.8148 NPC48756
Intermediate Similarity 0.8148 NPC190940
Intermediate Similarity 0.814 NPC169933
Intermediate Similarity 0.8133 NPC129829
Intermediate Similarity 0.8133 NPC324607
Intermediate Similarity 0.8133 NPC254037
Intermediate Similarity 0.8133 NPC474962
Intermediate Similarity 0.8133 NPC321732
Intermediate Similarity 0.8133 NPC477820
Intermediate Similarity 0.8125 NPC472310
Intermediate Similarity 0.8118 NPC146937
Intermediate Similarity 0.8118 NPC4309
Intermediate Similarity 0.8118 NPC471900
Intermediate Similarity 0.8108 NPC474221
Intermediate Similarity 0.8108 NPC130459
Intermediate Similarity 0.8108 NPC41542
Intermediate Similarity 0.8108 NPC478180
Intermediate Similarity 0.8101 NPC474404
Intermediate Similarity 0.8101 NPC471151
Intermediate Similarity 0.8101 NPC264602
Intermediate Similarity 0.8095 NPC83242
Intermediate Similarity 0.809 NPC116683
Intermediate Similarity 0.809 NPC234564
Intermediate Similarity 0.8082 NPC230047
Intermediate Similarity 0.8082 NPC19311
Intermediate Similarity 0.8077 NPC186851
Intermediate Similarity 0.8072 NPC477434
Intermediate Similarity 0.8068 NPC47853
Intermediate Similarity 0.8056 NPC114891
Intermediate Similarity 0.8052 NPC477229
Intermediate Similarity 0.8052 NPC282905
Intermediate Similarity 0.8052 NPC470610
Intermediate Similarity 0.8052 NPC68426
Intermediate Similarity 0.8052 NPC153719
Intermediate Similarity 0.8049 NPC102156
Intermediate Similarity 0.8049 NPC317066
Intermediate Similarity 0.8049 NPC13494
Intermediate Similarity 0.8049 NPC148740
Intermediate Similarity 0.8049 NPC477935
Intermediate Similarity 0.8049 NPC328007
Intermediate Similarity 0.8049 NPC286719
Intermediate Similarity 0.8049 NPC477286
Intermediate Similarity 0.8046 NPC211403
Intermediate Similarity 0.8046 NPC198242

Drug Structure

External Identifiers

TTD   DNC000420; DAP000873
DrugBank   DB01586
ChEMBL   CHEMBL1551
IUPHAR/BPS   7104
PharmaGKB   PA451837
KEGG Drug   D00734
PubChem CID   31401
ChEBI   9907
CAS Number  128-13-2

Drug Properties

Molecular Weight  392.29
ALogP  0.1067
MLogP  3.66
XLogP  6.178
HDA  4
HBD  3
Rotatable Bonds  10
TPSA  77.76
RO5 Violation  1