NPASS drugs

Drug Information

Drug ID:	NPD6115
Drug Name:	Ursodeoxycholic Acid; Ursodiol
Molecular Formula:	C24H40O4
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(=O)O)C)C)O)C
Standard InCHI:	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
Standard InCHIKey:	RUDATBOHQWOJDD-UZVSRGJWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6115

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	188
0.1-0.2	1669
0.2-0.3	5227
0.3-0.4	11484
0.4-0.5	4207
0.5-0.6	3576
0.6-0.7	3148
0.7-0.8	1178
0.8-0.85	133
0.85-0.9	55
0.9-0.95	14
0.95-1	11

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	NPC171426
High Similarity	1.0	NPC324700
High Similarity	1.0	NPC224802
High Similarity	1.0	NPC34046
High Similarity	1.0	NPC80089
High Similarity	0.9863	NPC201276
High Similarity	0.9863	NPC80891
High Similarity	0.9722	NPC4209
High Similarity	0.9589	NPC207010
High Similarity	0.9589	NPC317913

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Drug Structure

NPD6115 OpenBabel08211708292D 31 34 0 0 1 0 0 0 0 0999 V2000 -0.8483 3.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5393 3.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5396 4.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 1.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 -1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -1.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 2.9298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6931 -0.9768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3847 -0.9763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6934 1.9535 0.0000 C 0 0 2 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 0.8463 0.4889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3852 4.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6928 0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8468 1.4651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2308 -1.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -1.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3855 5.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2306 4.3935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 -0.7382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 -2.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0762 4.8815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 1 1 1 0 0 0 14 17 1 0 0 0 0 15 23 1 1 0 0 0 16 25 1 1 0 0 0 17 24 1 6 0 0 0 18 22 1 0 0 0 0 18 24 1 6 0 0 0 19 22 1 0 0 0 0 19 23 1 6 0 0 0 20 22 1 0 0 0 0 20 26 1 6 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000420; DAP000873
DrugBank	DB01586
ChEMBL	CHEMBL1551
IUPHAR/BPS	7104
PharmaGKB	PA451837
KEGG Drug	D00734
PubChem CID	31401
ChEBI	9907
CAS Number	128-13-2

Drug Properties

Molecular Weight	392.29
ALogP	0.1067
MLogP	3.66
XLogP	6.178
HDA	4
HBD	3
Rotatable Bonds	10
TPSA	77.76
RO5 Violation	1