NPASS drugs

Drug Information

Drug ID:	NPD6702
Drug Name:	Tauroselcholic Acid
Molecular Formula:	C26H45NO7SSe
Canonical SMILES:	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](C[Se]CC(=NCCS(=O)(=O)O)O)C)C)O)C
Standard InCHI:	InChI=1S/C26H45NO7SSe/c1-15(13-36-14-23(31)27-8-9-35(32,33)34)18-4-5-19-24-20(12-22(30)26(18,19)3)25(2)7-6-17(28)10-16(25)11-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
Standard InCHIKey:	JCMLWGQJPSGGEI-HZAMXZRMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6702

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	53
0.1-0.2	1765
0.2-0.3	14355
0.3-0.4	7793
0.4-0.5	4664
0.5-0.6	1927
0.6-0.7	308
0.7-0.8	18
0.8-0.85	1
0.85-0.9	1
0.9-0.95	2
0.95-1	3

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	0.9651	NPC247891
High Similarity	0.9651	NPC159390
High Similarity	0.9651	NPC133995
High Similarity	0.9419	NPC283751
High Similarity	0.9302	NPC320478
High Similarity	0.8977	NPC317363
Intermediate Similarity	0.83	NPC478053
Intermediate Similarity	0.7742	NPC119633
Intermediate Similarity	0.7742	NPC323958
Intermediate Similarity	0.7742	NPC321340
Intermediate Similarity	0.7742	NPC270957
Intermediate Similarity	0.7742	NPC171698
Intermediate Similarity	0.7527	NPC175419
Intermediate Similarity	0.7419	NPC323180
Intermediate Similarity	0.7222	NPC473916
Intermediate Similarity	0.7222	NPC477602
Intermediate Similarity	0.7222	NPC477601
Intermediate Similarity	0.7204	NPC192456
Intermediate Similarity	0.7159	NPC478103
Intermediate Similarity	0.7126	NPC66407
Intermediate Similarity	0.7045	NPC251201
Intermediate Similarity	0.7045	NPC63588
Intermediate Similarity	0.7045	NPC192192
Intermediate Similarity	0.7045	NPC232925
Intermediate Similarity	0.7	NPC478130
Remote Similarity	0.6966	NPC187471
Remote Similarity	0.6966	NPC1340
Remote Similarity	0.6966	NPC252182
Remote Similarity	0.6966	NPC127094
Remote Similarity	0.6966	NPC470071
Remote Similarity	0.6932	NPC254037
Remote Similarity	0.6932	NPC129829
Remote Similarity	0.6932	NPC477820
Remote Similarity	0.6917	NPC473549
Remote Similarity	0.6889	NPC470610
Remote Similarity	0.6889	NPC153719
Remote Similarity	0.6857	NPC201712
Remote Similarity	0.6842	NPC109533
Remote Similarity	0.6824	NPC114891
Remote Similarity	0.6813	NPC48795
Remote Similarity	0.6813	NPC304499
Remote Similarity	0.6782	NPC142712
Remote Similarity	0.6778	NPC323900
Remote Similarity	0.6778	NPC477821
Remote Similarity	0.6778	NPC477823
Remote Similarity	0.6778	NPC473552
Remote Similarity	0.6778	NPC477822
Remote Similarity	0.6778	NPC324984
Remote Similarity	0.6742	NPC107919
Remote Similarity	0.6739	NPC243027
Remote Similarity	0.6739	NPC196136
Remote Similarity	0.6739	NPC158208
Remote Similarity	0.6739	NPC317242
Remote Similarity	0.6706	NPC71460
Remote Similarity	0.6706	NPC218585
Remote Similarity	0.6706	NPC148174
Remote Similarity	0.6705	NPC48079
Remote Similarity	0.6705	NPC473230
Remote Similarity	0.6705	NPC475884
Remote Similarity	0.6701	NPC478054
Remote Similarity	0.6667	NPC41577
Remote Similarity	0.6667	NPC473276
Remote Similarity	0.6667	NPC477603
Remote Similarity	0.6667	NPC473537
Remote Similarity	0.6667	NPC474380
Remote Similarity	0.6667	NPC163597
Remote Similarity	0.6633	NPC320824
Remote Similarity	0.663	NPC192501
Remote Similarity	0.663	NPC10476
Remote Similarity	0.663	NPC228994
Remote Similarity	0.6629	NPC472741
Remote Similarity	0.6604	NPC252564
Remote Similarity	0.6604	NPC475249
Remote Similarity	0.6596	NPC474574
Remote Similarity	0.6596	NPC302578
Remote Similarity	0.6596	NPC185915
Remote Similarity	0.6596	NPC11907
Remote Similarity	0.6596	NPC477227
Remote Similarity	0.6596	NPC192046
Remote Similarity	0.6596	NPC133596
Remote Similarity	0.6596	NPC128951
Remote Similarity	0.6596	NPC105208
Remote Similarity	0.6596	NPC64081
Remote Similarity	0.6593	NPC157422
Remote Similarity	0.6593	NPC100586
Remote Similarity	0.6593	NPC109457
Remote Similarity	0.6591	NPC44122
Remote Similarity	0.6559	NPC270306
Remote Similarity	0.6559	NPC231680
Remote Similarity	0.6559	NPC91387
Remote Similarity	0.6556	NPC470830
Remote Similarity	0.6556	NPC299948
Remote Similarity	0.6556	NPC241085
Remote Similarity	0.6552	NPC69149
Remote Similarity	0.6552	NPC159654
Remote Similarity	0.6552	NPC281540
Remote Similarity	0.6552	NPC118937
Remote Similarity	0.6552	NPC167995
Remote Similarity	0.6531	NPC246956
Remote Similarity	0.6526	NPC67657
Remote Similarity	0.6526	NPC34046
Remote Similarity	0.6526	NPC80089
Remote Similarity	0.6526	NPC18857
Remote Similarity	0.6526	NPC329117
Remote Similarity	0.6526	NPC324700
Remote Similarity	0.6526	NPC147993
Remote Similarity	0.6526	NPC171426
Remote Similarity	0.6526	NPC224802
Remote Similarity	0.6517	NPC475172
Remote Similarity	0.6484	NPC282454
Remote Similarity	0.6484	NPC231945
Remote Similarity	0.6481	NPC475518
Remote Similarity	0.6458	NPC80891
Remote Similarity	0.6458	NPC287452
Remote Similarity	0.6458	NPC477282
Remote Similarity	0.6458	NPC201276
Remote Similarity	0.6458	NPC220379
Remote Similarity	0.6458	NPC81074
Remote Similarity	0.6452	NPC472503
Remote Similarity	0.6452	NPC308440
Remote Similarity	0.6444	NPC474756
Remote Similarity	0.6437	NPC249078
Remote Similarity	0.6437	NPC209686
Remote Similarity	0.6437	NPC236099
Remote Similarity	0.6436	NPC477600
Remote Similarity	0.6429	NPC477599
Remote Similarity	0.6421	NPC202540
Remote Similarity	0.6421	NPC212453
Remote Similarity	0.6421	NPC476233
Remote Similarity	0.6413	NPC131506
Remote Similarity	0.6413	NPC195530
Remote Similarity	0.6413	NPC473279
Remote Similarity	0.6413	NPC157777
Remote Similarity	0.6392	NPC71535
Remote Similarity	0.6392	NPC78545
Remote Similarity	0.6383	NPC103822
Remote Similarity	0.6374	NPC470833
Remote Similarity	0.6354	NPC477819
Remote Similarity	0.6354	NPC31828
Remote Similarity	0.6354	NPC471769
Remote Similarity	0.6354	NPC471045
Remote Similarity	0.6354	NPC477817
Remote Similarity	0.6353	NPC476735
Remote Similarity	0.6344	NPC232112
Remote Similarity	0.6344	NPC473238
Remote Similarity	0.6344	NPC472341
Remote Similarity	0.6333	NPC63190
Remote Similarity	0.6327	NPC73515
Remote Similarity	0.6327	NPC469745
Remote Similarity	0.6316	NPC4209
Remote Similarity	0.6289	NPC80297
Remote Similarity	0.6289	NPC476176
Remote Similarity	0.6289	NPC472742
Remote Similarity	0.6289	NPC116119
Remote Similarity	0.6289	NPC475727
Remote Similarity	0.6277	NPC477508
Remote Similarity	0.6277	NPC475458
Remote Similarity	0.6264	NPC469987
Remote Similarity	0.6263	NPC202688
Remote Similarity	0.6263	NPC60018
Remote Similarity	0.6263	NPC268040
Remote Similarity	0.6263	NPC470611
Remote Similarity	0.6263	NPC121121
Remote Similarity	0.6263	NPC154043
Remote Similarity	0.6263	NPC475388
Remote Similarity	0.6263	NPC296734
Remote Similarity	0.625	NPC317913
Remote Similarity	0.625	NPC207010
Remote Similarity	0.6237	NPC126642
Remote Similarity	0.6237	NPC156277
Remote Similarity	0.6237	NPC320549
Remote Similarity	0.6237	NPC151018
Remote Similarity	0.6237	NPC58057
Remote Similarity	0.6237	NPC111234
Remote Similarity	0.6224	NPC16449
Remote Similarity	0.6224	NPC475679
Remote Similarity	0.6224	NPC470609
Remote Similarity	0.6211	NPC478105
Remote Similarity	0.6211	NPC97534
Remote Similarity	0.6211	NPC212733
Remote Similarity	0.6211	NPC174964
Remote Similarity	0.6211	NPC230704
Remote Similarity	0.6211	NPC3403
Remote Similarity	0.6211	NPC240235
Remote Similarity	0.6211	NPC231256
Remote Similarity	0.6211	NPC70982
Remote Similarity	0.6211	NPC195155
Remote Similarity	0.6211	NPC212879
Remote Similarity	0.6211	NPC104387
Remote Similarity	0.6211	NPC178383
Remote Similarity	0.6211	NPC159789
Remote Similarity	0.6211	NPC185536
Remote Similarity	0.6211	NPC273366
Remote Similarity	0.62	NPC85095
Remote Similarity	0.62	NPC111582
Remote Similarity	0.62	NPC110778
Remote Similarity	0.62	NPC477285
Remote Similarity	0.62	NPC470070
Remote Similarity	0.62	NPC211135
Remote Similarity	0.62	NPC232023

Drug Structure

NPD6702 OpenBabel08211710072D 41 44 0 0 1 0 0 0 0 0999 V2000 5.3985 2.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8171 5.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3438 2.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3621 0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3440 0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8353 6.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3440 5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9815 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3091 5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3091 4.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3621 4.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9262 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8893 1.7001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8178 5.1038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8178 6.8045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8708 1.7001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3440 2.5510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3440 4.2529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8178 3.4020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8708 3.4020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9446 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8353 3.4020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8353 5.1038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3621 2.5510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4539 0.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3087 7.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3091 2.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8882 3.4020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4169 0.8500 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 9.5788 8.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2702 2.3468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6839 4.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 -0.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 1.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 35 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 23 1 0 0 0 0 14 36 1 0 0 0 0 15 1 1 1 0 0 0 15 18 1 0 0 0 0 16 25 1 1 0 0 0 17 28 1 1 0 0 0 18 26 1 6 0 0 0 19 24 1 0 0 0 0 19 26 1 6 0 0 0 20 24 1 0 0 0 0 20 25 1 6 0 0 0 21 24 1 0 0 0 0 21 29 1 1 0 0 0 22 26 1 1 0 0 0 22 30 1 0 0 0 0 23 27 2 3 0 0 0 23 31 1 0 0 0 0 28 37 1 0 0 0 0 29 38 1 0 0 0 0 30 39 1 0 0 0 0 31 40 1 0 0 0 0 32 35 1 0 0 0 0 32 41 1 0 0 0 0 33 35 2 0 0 0 0 34 35 2 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	595.21
ALogP	-1.5313
MLogP	3.22
XLogP	2.767
HDA	8
HBD	5
Rotatable Bonds	16
TPSA	156.03
RO5 Violation	0