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:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD6700

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	51
0.1-0.2	1574
0.2-0.3	14062
0.3-0.4	8089
0.4-0.5	4699
0.5-0.6	2045
0.6-0.7	336
0.7-0.8	22
0.8-0.85	5
0.85-0.9	1
0.9-0.95	1
0.95-1	5

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC159390
High Similarity	1.0	NPC133995
High Similarity	1.0	NPC247891
High Similarity	0.9762	NPC283751
High Similarity	0.9643	NPC320478
High Similarity	0.9302	NPC317363
High Similarity	0.8571	NPC478053
Intermediate Similarity	0.8022	NPC321340
Intermediate Similarity	0.8022	NPC270957
Intermediate Similarity	0.8022	NPC323958

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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
ChEBI	80774
CAS Number	14605-22-2

Drug Properties

Molecular Weight	499.30
ALogP	-0.4776
MLogP	3.44
XLogP	5.274
HDA	7
HBD	4
Rotatable Bonds	14
TPSA	135.8
RO5 Violation	1