NPASS drugs

Drug Information

Drug ID:	NPD6700
Drug Name:	Tauroursodeoxycholic acid
Molecular Formula:	C26H45NO6S
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(=NCCS(=O)(=O)O)O)C)C)O)C
Standard InCHI:	"InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1"
Standard InCHIKey:	BHTRKEVKTKCXOH-LBSADWJPSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD6700

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	92278
0.1-0.2	110546
0.2-0.3	8061
0.3-0.4	651
0.4-0.5	150
0.5-0.6	27
0.6-0.7	19
0.7-0.8	3
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	4

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	1.0	NPC233575
High Similarity	1.0	NPC133995
High Similarity	1.0	NPC289326
High Similarity	1.0	NPC247891
Intermediate Similarity	0.8333	NPC320478
Intermediate Similarity	0.7969	NPC159390
Intermediate Similarity	0.7143	NPC270957
Intermediate Similarity	0.7143	NPC119633
Remote Similarity	0.6765	NPC283751
Remote Similarity	0.6765	NPC13898
Remote Similarity	0.6716	NPC320166
Remote Similarity	0.6716	NPC611831
Remote Similarity	0.629	NPC224463
Remote Similarity	0.629	NPC279066
Remote Similarity	0.629	NPC325493
Remote Similarity	0.629	NPC126287
Remote Similarity	0.629	NPC74105
Remote Similarity	0.629	NPC171426
Remote Similarity	0.629	NPC34046
Remote Similarity	0.629	NPC163969
Remote Similarity	0.629	NPC186084
Remote Similarity	0.629	NPC91780
Remote Similarity	0.629	NPC611939
Remote Similarity	0.629	NPC611972
Remote Similarity	0.6176	NPC605452
Remote Similarity	0.6	NPC258174
Remote Similarity	0.6	NPC317975
Remote Similarity	0.597	NPC323180
Remote Similarity	0.5942	NPC321340
Remote Similarity	0.5942	NPC323562
Remote Similarity	0.5915	NPC325957
Remote Similarity	0.589	NPC63474
Remote Similarity	0.5873	NPC57462
Remote Similarity	0.5873	NPC318987
Remote Similarity	0.5775	NPC171698
Remote Similarity	0.5775	NPC288680
Remote Similarity	0.5775	NPC317363
Remote Similarity	0.5775	NPC146975
Remote Similarity	0.5574	NPC316931
Remote Similarity	0.5538	NPC1916
Remote Similarity	0.5493	NPC326814
Remote Similarity	0.5397	NPC327468
Remote Similarity	0.5385	NPC323652
Remote Similarity	0.5342	NPC27209
Remote Similarity	0.5333	NPC319440
Remote Similarity	0.5333	NPC602196
Remote Similarity	0.5303	NPC242396
Remote Similarity	0.5303	NPC167702
Remote Similarity	0.5303	NPC239511
Remote Similarity	0.5303	NPC280026
Remote Similarity	0.5303	NPC323508
Remote Similarity	0.5303	NPC547968
Remote Similarity	0.5303	NPC608481
Remote Similarity	0.5067	NPC328871

Drug Structure

NPD6700 OpenBabel08211710072D 38 41 0 0 1 0 0 0 0 0999 V2000 5.8816 -1.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2980 -2.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3544 -2.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4112 -2.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3919 -4.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8823 -5.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 -1.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2774 -2.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3348 -2.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2966 -2.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3535 -2.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2779 -4.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8064 -5.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3914 -2.5469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2971 -4.2451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7680 -3.3958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8816 -3.3958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3532 -4.2451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8252 -3.3953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8251 -5.0949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9408 -1.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3345 -4.2451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8065 -3.3952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8629 -3.3958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4507 -0.8490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7488 -3.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3345 -5.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 -2.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9803 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9803 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 12.9526 -2.4363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6377 -6.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 -2.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 1.4704 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 7 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 1 1 1 0 0 0 16 19 1 0 0 0 0 17 25 1 1 0 0 0 18 28 1 1 0 0 0 19 26 1 6 0 0 0 20 24 1 0 0 0 0 20 26 1 6 0 0 0 21 24 1 0 0 0 0 21 25 1 6 0 0 0 22 24 1 0 0 0 0 22 29 1 6 0 0 0 23 27 2 3 0 0 0 23 30 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 31 34 1 0 0 0 0 31 38 1 0 0 0 0 32 34 2 0 0 0 0 33 34 2 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB08834
ChEMBL	CHEMBL272427
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI	80774
CAS Number	14605-22-2

Drug Properties

Molecular Weight	499.3
ALogP	-0.4776
MLogP	3.44
XLogP	5.274
HDA	7
HBD	4
Rotatable Bonds	14
TPSA	135.8
RO5 Violation	1