NPASS drugs

Drug Information

Drug ID:	NPD6703
Drug Name:	Selenium (75Se) 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[76Se]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/i36-4"
Standard InCHIKey:	JCMLWGQJPSGGEI-DJQDYNOGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6703

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	99745
0.1-0.2	105832
0.2-0.3	5838
0.3-0.4	192
0.4-0.5	64
0.5-0.6	40
0.6-0.7	20
0.7-0.8	6
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9048	NPC159390
Intermediate Similarity	0.7246	NPC283751
Intermediate Similarity	0.7246	NPC13898
Intermediate Similarity	0.7206	NPC233575
Intermediate Similarity	0.7206	NPC133995
Intermediate Similarity	0.7206	NPC289326
Intermediate Similarity	0.7206	NPC247891
Remote Similarity	0.6806	NPC63474
Remote Similarity	0.6479	NPC171698
Remote Similarity	0.6479	NPC288680
Remote Similarity	0.6479	NPC146975
Remote Similarity	0.6471	NPC320282
Remote Similarity	0.6471	NPC184483
Remote Similarity	0.6471	NPC74495
Remote Similarity	0.6438	NPC319440
Remote Similarity	0.6438	NPC602196
Remote Similarity	0.6364	NPC321391
Remote Similarity	0.6364	NPC182184
Remote Similarity	0.6364	NPC324700
Remote Similarity	0.6364	NPC80089
Remote Similarity	0.6364	NPC15342
Remote Similarity	0.6364	NPC612028
Remote Similarity	0.6232	NPC212686
Remote Similarity	0.6197	NPC320478
Remote Similarity	0.6143	NPC70951
Remote Similarity	0.6094	NPC322346
Remote Similarity	0.6087	NPC184586
Remote Similarity	0.5946	NPC321067
Remote Similarity	0.5909	NPC317310
Remote Similarity	0.5909	NPC161252
Remote Similarity	0.5882	NPC316863
Remote Similarity	0.5882	NPC328353
Remote Similarity	0.5821	NPC199467
Remote Similarity	0.5821	NPC212638
Remote Similarity	0.5821	NPC9065
Remote Similarity	0.5821	NPC325717
Remote Similarity	0.5821	NPC193262
Remote Similarity	0.5789	NPC316961
Remote Similarity	0.5735	NPC60653
Remote Similarity	0.5733	NPC319029
Remote Similarity	0.5733	NPC509088
Remote Similarity	0.5733	NPC592252
Remote Similarity	0.5694	NPC188848
Remote Similarity	0.5694	NPC114884
Remote Similarity	0.5652	NPC201276
Remote Similarity	0.5634	NPC123342
Remote Similarity	0.5634	NPC58424
Remote Similarity	0.5634	NPC545367
Remote Similarity	0.5634	NPC568720
Remote Similarity	0.5606	NPC21050
Remote Similarity	0.5606	NPC16257
Remote Similarity	0.5541	NPC169383
Remote Similarity	0.5541	NPC280224
Remote Similarity	0.5441	NPC321324
Remote Similarity	0.5441	NPC134070
Remote Similarity	0.5441	NPC48899
Remote Similarity	0.5441	NPC116938
Remote Similarity	0.5405	NPC20620
Remote Similarity	0.5375	NPC531465
Remote Similarity	0.5211	NPC322259
Remote Similarity	0.52	NPC24656
Remote Similarity	0.5067	NPC270957
Remote Similarity	0.5067	NPC119633
Remote Similarity	0.5065	NPC175419
Remote Similarity	0.5063	NPC316776
Remote Similarity	0.5063	NPC565531
Remote Similarity	0.5063	NPC611214

Drug Structure

NPD6703 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 ISO 1 36 76 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
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