NPASS drugs

Drug Information

Drug ID:	NPD6399
Drug Name:	Pregnenolone Succinate
Molecular Formula:	C25H36O5
Canonical SMILES:	O=C(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)CCC(=O)O
Standard InCHI:	InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h4,17-21H,5-14H2,1-3H3,(H,27,28)/t17-,18-,19+,20-,21-,24-,25+/m0/s1
Standard InCHIKey:	OZZAYJQNMKMUSD-DMISRAGPSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6399

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.

Range	Similarity Score Range
0-0.1	131
0.1-0.2	692
0.2-0.3	2749
0.3-0.4	6926
0.4-0.5	8898
0.5-0.6	3920
0.6-0.7	4269
0.7-0.8	2734
0.8-0.85	473
0.85-0.9	85
0.9-0.95	13
0.95-1	0

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	0.9333	NPC469599
High Similarity	0.9222	NPC159410
High Similarity	0.9213	NPC154101
High Similarity	0.9111	NPC141497
High Similarity	0.9111	NPC107674
High Similarity	0.9111	NPC170220
High Similarity	0.9101	NPC471896
High Similarity	0.908	NPC155011
High Similarity	0.9	NPC86266
High Similarity	0.9	NPC26888
High Similarity	0.9	NPC212301
High Similarity	0.9	NPC110657
High Similarity	0.9	NPC297265
High Similarity	0.8989	NPC474570
High Similarity	0.8977	NPC167877
High Similarity	0.8901	NPC470224
High Similarity	0.8901	NPC470376
High Similarity	0.8901	NPC470375
High Similarity	0.8889	NPC175628
High Similarity	0.8889	NPC111585
High Similarity	0.8889	NPC148414
High Similarity	0.8864	NPC264127
High Similarity	0.8851	NPC59453
High Similarity	0.8851	NPC221758
High Similarity	0.8837	NPC133391
High Similarity	0.8804	NPC49670
High Similarity	0.8778	NPC474889
High Similarity	0.8778	NPC474704
High Similarity	0.8778	NPC475921
High Similarity	0.8778	NPC54689
High Similarity	0.8764	NPC474684
High Similarity	0.8764	NPC142361
High Similarity	0.8764	NPC96496
High Similarity	0.875	NPC470223
High Similarity	0.875	NPC136289
High Similarity	0.8723	NPC107243
High Similarity	0.8723	NPC475894
High Similarity	0.8723	NPC57416
High Similarity	0.8723	NPC23680
High Similarity	0.8721	NPC147066
High Similarity	0.871	NPC69548
High Similarity	0.871	NPC184848
High Similarity	0.8696	NPC152897
High Similarity	0.8696	NPC66429
High Similarity	0.8681	NPC44240
High Similarity	0.8667	NPC294480
High Similarity	0.8667	NPC242864
High Similarity	0.8667	NPC472220
High Similarity	0.8667	NPC28227
High Similarity	0.8667	NPC97884
High Similarity	0.8652	NPC474732
High Similarity	0.8652	NPC474970
High Similarity	0.8652	NPC31564
High Similarity	0.8652	NPC474733
High Similarity	0.8652	NPC51014
High Similarity	0.8652	NPC145879
High Similarity	0.8652	NPC474778
High Similarity	0.8646	NPC474327
High Similarity	0.8646	NPC81530
High Similarity	0.8646	NPC473514
High Similarity	0.8636	NPC100391
High Similarity	0.8632	NPC477813
High Similarity	0.8621	NPC260956
High Similarity	0.8621	NPC240302
High Similarity	0.8621	NPC151519
High Similarity	0.8587	NPC189520
High Similarity	0.8587	NPC160506
High Similarity	0.8587	NPC150383
High Similarity	0.8587	NPC23434
High Similarity	0.8571	NPC474245
High Similarity	0.8571	NPC1015
High Similarity	0.8571	NPC31985
High Similarity	0.8571	NPC32830
High Similarity	0.8557	NPC22388
High Similarity	0.8556	NPC58063
High Similarity	0.8556	NPC477926
High Similarity	0.8556	NPC187376
High Similarity	0.8556	NPC312215
High Similarity	0.8556	NPC159046
High Similarity	0.8556	NPC233836
High Similarity	0.8556	NPC475740
High Similarity	0.8542	NPC167974
High Similarity	0.8542	NPC476274
High Similarity	0.8542	NPC218383
High Similarity	0.8539	NPC329738
High Similarity	0.8539	NPC474218
High Similarity	0.8526	NPC108078
High Similarity	0.8526	NPC226986
High Similarity	0.8511	NPC317586
High Similarity	0.8511	NPC263347
High Similarity	0.8511	NPC473648
High Similarity	0.8511	NPC45324
High Similarity	0.8511	NPC470016
High Similarity	0.8511	NPC279974
High Similarity	0.8511	NPC222845
High Similarity	0.8511	NPC162001
High Similarity	0.8506	NPC38350
High Similarity	0.8506	NPC201912
Intermediate Similarity	0.8495	NPC243866
Intermediate Similarity	0.8488	NPC44083
Intermediate Similarity	0.8488	NPC477371
Intermediate Similarity	0.8488	NPC153987
Intermediate Similarity	0.8485	NPC231530
Intermediate Similarity	0.8485	NPC278628
Intermediate Similarity	0.8478	NPC474728
Intermediate Similarity	0.8469	NPC140723
Intermediate Similarity	0.8469	NPC236390
Intermediate Similarity	0.8462	NPC328313
Intermediate Similarity	0.8462	NPC183546
Intermediate Similarity	0.8462	NPC470417
Intermediate Similarity	0.8454	NPC476223
Intermediate Similarity	0.8454	NPC476240
Intermediate Similarity	0.8454	NPC224720
Intermediate Similarity	0.8444	NPC6979
Intermediate Similarity	0.8444	NPC73038
Intermediate Similarity	0.8444	NPC325594
Intermediate Similarity	0.8444	NPC195640
Intermediate Similarity	0.8444	NPC212843
Intermediate Similarity	0.8444	NPC55309
Intermediate Similarity	0.8444	NPC28252
Intermediate Similarity	0.8427	NPC85774
Intermediate Similarity	0.8427	NPC165064
Intermediate Similarity	0.8427	NPC82902
Intermediate Similarity	0.8427	NPC214043
Intermediate Similarity	0.8421	NPC327179
Intermediate Similarity	0.8421	NPC155676
Intermediate Similarity	0.8421	NPC327788
Intermediate Similarity	0.8421	NPC120708
Intermediate Similarity	0.8421	NPC322063
Intermediate Similarity	0.8421	NPC42042
Intermediate Similarity	0.8409	NPC320514
Intermediate Similarity	0.8404	NPC174051
Intermediate Similarity	0.8404	NPC67831
Intermediate Similarity	0.8404	NPC166906
Intermediate Similarity	0.84	NPC59530
Intermediate Similarity	0.84	NPC220974
Intermediate Similarity	0.8387	NPC470590
Intermediate Similarity	0.8387	NPC38754
Intermediate Similarity	0.8387	NPC77099
Intermediate Similarity	0.8387	NPC187722
Intermediate Similarity	0.8387	NPC105189
Intermediate Similarity	0.8387	NPC285184
Intermediate Similarity	0.8387	NPC60755
Intermediate Similarity	0.8384	NPC472227
Intermediate Similarity	0.8384	NPC235889
Intermediate Similarity	0.8384	NPC472228
Intermediate Similarity	0.837	NPC84271
Intermediate Similarity	0.837	NPC26959
Intermediate Similarity	0.837	NPC477943
Intermediate Similarity	0.837	NPC215029
Intermediate Similarity	0.837	NPC476733
Intermediate Similarity	0.837	NPC102414
Intermediate Similarity	0.837	NPC474700
Intermediate Similarity	0.837	NPC268406
Intermediate Similarity	0.837	NPC477973
Intermediate Similarity	0.837	NPC128496
Intermediate Similarity	0.837	NPC77168
Intermediate Similarity	0.837	NPC76879
Intermediate Similarity	0.837	NPC186688
Intermediate Similarity	0.8367	NPC473928
Intermediate Similarity	0.8367	NPC204450
Intermediate Similarity	0.8367	NPC477054
Intermediate Similarity	0.8367	NPC195290
Intermediate Similarity	0.8352	NPC128644
Intermediate Similarity	0.8352	NPC317590
Intermediate Similarity	0.8352	NPC90652
Intermediate Similarity	0.8352	NPC136948
Intermediate Similarity	0.8351	NPC476303
Intermediate Similarity	0.8333	NPC471224
Intermediate Similarity	0.8333	NPC29447
Intermediate Similarity	0.8333	NPC469948
Intermediate Similarity	0.8333	NPC323765
Intermediate Similarity	0.8317	NPC94529
Intermediate Similarity	0.8316	NPC139459
Intermediate Similarity	0.8315	NPC477373
Intermediate Similarity	0.8315	NPC69279
Intermediate Similarity	0.8315	NPC278648
Intermediate Similarity	0.8315	NPC471037
Intermediate Similarity	0.8315	NPC83569
Intermediate Similarity	0.8315	NPC470948
Intermediate Similarity	0.8315	NPC476082
Intermediate Similarity	0.8315	NPC168188
Intermediate Similarity	0.8315	NPC470015
Intermediate Similarity	0.83	NPC475494
Intermediate Similarity	0.83	NPC181265
Intermediate Similarity	0.8298	NPC206810
Intermediate Similarity	0.8298	NPC229281
Intermediate Similarity	0.8298	NPC25750
Intermediate Similarity	0.8298	NPC475255
Intermediate Similarity	0.8298	NPC470254
Intermediate Similarity	0.8298	NPC63118
Intermediate Similarity	0.8298	NPC118519
Intermediate Similarity	0.8298	NPC202728
Intermediate Similarity	0.8298	NPC158059
Intermediate Similarity	0.8298	NPC49776
Intermediate Similarity	0.8298	NPC474436
Intermediate Similarity	0.8298	NPC476416
Intermediate Similarity	0.8295	NPC477372
Intermediate Similarity	0.8295	NPC327002
Intermediate Similarity	0.8283	NPC36688

Drug Structure

NPD6399 OpenBabel08211709092D 31 34 0 0 1 0 0 0 0 0999 V2000 -2.8127 3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 2.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6924 -0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2310 1.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2307 0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9183 -0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 -1.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 1.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 -1.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -0.9768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6927 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3860 1.9529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5392 0.4879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8465 0.4884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7149 0.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 -0.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5395 1.4646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3572 3.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4406 1.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7859 0.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0602 0.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -1.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 1.7534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 2 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 26 2 0 0 0 0 16 24 1 0 0 0 0 17 30 1 6 0 0 0 18 5 1 1 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 25 1 6 0 0 0 20 25 1 6 0 0 0 21 24 1 6 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 2 1 6 0 0 0 25 3 1 6 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	416.26
ALogP	0.46
MLogP	3.66
XLogP	4.943
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	80.67
RO5 Violation	0