Drug Information

Drug ID:  NPD4786
Drug Name:  pregnenolone
Molecular Formula:  C21H32O2
Canonical SMILES:  O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C
Standard InCHI:  InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
Standard InCHIKey:  ORNBQBCIOKFOEO-QGVNFLHTSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD4786

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 NPC59453
High Similarity 1.0 NPC221758
High Similarity 0.975 NPC474733
High Similarity 0.975 NPC51014
High Similarity 0.975 NPC474732
High Similarity 0.975 NPC474778
High Similarity 0.975 NPC31564
High Similarity 0.975 NPC145879
High Similarity 0.9744 NPC151519
High Similarity 0.963 NPC58063
High Similarity 0.963 NPC475740
High Similarity 0.9512 NPC328313
High Similarity 0.9506 NPC155011
High Similarity 0.95 NPC214043
High Similarity 0.95 NPC82902
High Similarity 0.95 NPC85774
High Similarity 0.9398 NPC32830
High Similarity 0.9398 NPC186688
High Similarity 0.9398 NPC76879
High Similarity 0.9398 NPC31985
High Similarity 0.9398 NPC26959
High Similarity 0.9398 NPC474245
High Similarity 0.9398 NPC268406
High Similarity 0.9398 NPC1015
High Similarity 0.9383 NPC474218
High Similarity 0.9383 NPC471224
High Similarity 0.9383 NPC469948
High Similarity 0.9375 NPC476082
High Similarity 0.9375 NPC278648
High Similarity 0.9286 NPC48010
High Similarity 0.9277 NPC53911
High Similarity 0.9277 NPC471722
High Similarity 0.9268 NPC118648
High Similarity 0.9268 NPC475022
High Similarity 0.9268 NPC20688
High Similarity 0.9268 NPC222613
High Similarity 0.9268 NPC469994
High Similarity 0.9259 NPC473246
High Similarity 0.9259 NPC472265
High Similarity 0.9167 NPC473999
High Similarity 0.9167 NPC309603
High Similarity 0.9157 NPC474684
High Similarity 0.9157 NPC317590
High Similarity 0.9157 NPC90652
High Similarity 0.9157 NPC142361
High Similarity 0.9146 NPC470574
High Similarity 0.9146 NPC202868
High Similarity 0.9146 NPC474083
High Similarity 0.9048 NPC328539
High Similarity 0.9048 NPC470417
High Similarity 0.9048 NPC193360
High Similarity 0.9036 NPC473168
High Similarity 0.9036 NPC72133
High Similarity 0.9036 NPC94755
High Similarity 0.9024 NPC180834
High Similarity 0.9024 NPC33913
High Similarity 0.9024 NPC329043
High Similarity 0.9024 NPC58841
High Similarity 0.9024 NPC161423
High Similarity 0.9024 NPC227064
High Similarity 0.9024 NPC237712
High Similarity 0.9024 NPC321187
High Similarity 0.9 NPC2482
High Similarity 0.9 NPC472478
High Similarity 0.8987 NPC82635
High Similarity 0.8974 NPC321381
High Similarity 0.8974 NPC107059
High Similarity 0.8974 NPC321016
High Similarity 0.8966 NPC245972
High Similarity 0.8966 NPC196485
High Similarity 0.8953 NPC272746
High Similarity 0.8953 NPC475806
High Similarity 0.8953 NPC473998
High Similarity 0.8941 NPC86319
High Similarity 0.8941 NPC474704
High Similarity 0.8941 NPC477943
High Similarity 0.8941 NPC119416
High Similarity 0.8941 NPC475921
High Similarity 0.8941 NPC2983
High Similarity 0.8941 NPC275740
High Similarity 0.8929 NPC472482
High Similarity 0.8929 NPC96496
High Similarity 0.8929 NPC159046
High Similarity 0.8929 NPC233836
High Similarity 0.8929 NPC472481
High Similarity 0.8929 NPC187376
High Similarity 0.8929 NPC472484
High Similarity 0.8929 NPC93778
High Similarity 0.8889 NPC147066
High Similarity 0.8889 NPC14151
High Similarity 0.8875 NPC215843
High Similarity 0.8864 NPC469599
High Similarity 0.8861 NPC318495
High Similarity 0.8861 NPC155986
High Similarity 0.8861 NPC198968
High Similarity 0.8851 NPC475255
High Similarity 0.8851 NPC12722
High Similarity 0.8851 NPC474736
High Similarity 0.8846 NPC288035
High Similarity 0.8846 NPC304309
High Similarity 0.8846 NPC28657
High Similarity 0.8846 NPC162742
High Similarity 0.8846 NPC136188
High Similarity 0.8846 NPC230301
High Similarity 0.8846 NPC22105
High Similarity 0.8846 NPC285893
High Similarity 0.8846 NPC134847
High Similarity 0.8837 NPC320026
High Similarity 0.8837 NPC85173
High Similarity 0.8837 NPC171441
High Similarity 0.8837 NPC191684
High Similarity 0.8837 NPC69622
High Similarity 0.8837 NPC126993
High Similarity 0.8824 NPC471724
High Similarity 0.8824 NPC143767
High Similarity 0.8824 NPC131470
High Similarity 0.8824 NPC242864
High Similarity 0.881 NPC89077
High Similarity 0.881 NPC327115
High Similarity 0.881 NPC55309
High Similarity 0.881 NPC28252
High Similarity 0.8795 NPC25833
High Similarity 0.8795 NPC165064
High Similarity 0.878 NPC212083
High Similarity 0.878 NPC48362
High Similarity 0.878 NPC260956
High Similarity 0.878 NPC328351
High Similarity 0.878 NPC310989
High Similarity 0.8765 NPC164999
High Similarity 0.875 NPC292793
High Similarity 0.875 NPC477522
High Similarity 0.875 NPC87604
High Similarity 0.875 NPC474216
High Similarity 0.875 NPC8993
High Similarity 0.875 NPC111015
High Similarity 0.875 NPC473943
High Similarity 0.8736 NPC189520
High Similarity 0.8736 NPC110657
High Similarity 0.8736 NPC168027
High Similarity 0.8736 NPC131872
High Similarity 0.8736 NPC212301
High Similarity 0.8736 NPC154101
High Similarity 0.8736 NPC185936
High Similarity 0.8736 NPC262870
High Similarity 0.8736 NPC86266
High Similarity 0.8734 NPC300324
High Similarity 0.8734 NPC113733
High Similarity 0.8734 NPC240604
High Similarity 0.8721 NPC128496
High Similarity 0.8721 NPC84271
High Similarity 0.8721 NPC102414
High Similarity 0.8721 NPC77168
High Similarity 0.8706 NPC136548
High Similarity 0.8706 NPC141292
High Similarity 0.8706 NPC73064
High Similarity 0.869 NPC197823
High Similarity 0.869 NPC133954
High Similarity 0.8675 NPC470047
High Similarity 0.8675 NPC475726
High Similarity 0.8675 NPC472743
High Similarity 0.8675 NPC470046
High Similarity 0.8667 NPC108078
High Similarity 0.8667 NPC190554
High Similarity 0.8659 NPC121984
High Similarity 0.8659 NPC136150
High Similarity 0.8659 NPC3915
High Similarity 0.8659 NPC38350
High Similarity 0.8659 NPC201912
High Similarity 0.8652 NPC271195
High Similarity 0.8652 NPC127063
High Similarity 0.8642 NPC47982
High Similarity 0.8642 NPC143182
High Similarity 0.8642 NPC84694
High Similarity 0.8642 NPC472490
High Similarity 0.8642 NPC81306
High Similarity 0.8642 NPC477371
High Similarity 0.8642 NPC109546
High Similarity 0.8642 NPC328714
High Similarity 0.8642 NPC201459
High Similarity 0.8642 NPC28862
High Similarity 0.8636 NPC470376
High Similarity 0.8636 NPC472942
High Similarity 0.8636 NPC470224
High Similarity 0.8636 NPC109305
High Similarity 0.8636 NPC170220
High Similarity 0.8636 NPC250575
High Similarity 0.8636 NPC141497
High Similarity 0.8636 NPC470375
High Similarity 0.8636 NPC107674
High Similarity 0.8636 NPC69454
High Similarity 0.8625 NPC34019
High Similarity 0.8621 NPC471896
High Similarity 0.8621 NPC183283
High Similarity 0.8608 NPC141071
High Similarity 0.8608 NPC257347
High Similarity 0.8608 NPC471723
High Similarity 0.8605 NPC44181
High Similarity 0.8605 NPC472483
High Similarity 0.8605 NPC474677
High Similarity 0.8605 NPC292491

Drug Structure

External Identifiers

TTD   DIB016240
DrugBank  
ChEMBL  
IUPHAR/BPS   2376
PharmaGKB  
KEGG Drug  
PubChem CID   8955
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  316.24
ALogP  0.261
MLogP  3.55
XLogP  4.833
HDA  2
HBD  1
Rotatable Bonds  5
TPSA  37.3
RO5 Violation  0