NPASS drugs

Drug Information

Drug ID:	NPD6116
Drug Name:	Hyodeoxycholic_Acid
Molecular Formula:	C24H40O4
Canonical SMILES:	O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
Standard InCHI:	"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1"
Standard InCHIKey:	DGABKXLVXPYZII-SIBKNCMHSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6116

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	87705
0.1-0.2	106480
0.2-0.3	15539
0.3-0.4	1768
0.4-0.5	181
0.5-0.6	29
0.6-0.7	16
0.7-0.8	11
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	5

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	NPC207010
High Similarity	1.0	NPC288832
High Similarity	1.0	NPC41698
High Similarity	1.0	NPC317913
High Similarity	1.0	NPC611813
Intermediate Similarity	0.75	NPC143134
Intermediate Similarity	0.75	NPC121121
Intermediate Similarity	0.7451	NPC317914
Intermediate Similarity	0.7451	NPC207009
Intermediate Similarity	0.7308	NPC242396
Intermediate Similarity	0.7308	NPC167702
Intermediate Similarity	0.7308	NPC239511
Intermediate Similarity	0.7308	NPC280026
Intermediate Similarity	0.7308	NPC323508
Intermediate Similarity	0.7308	NPC547968
Intermediate Similarity	0.7308	NPC608481
Remote Similarity	0.6735	NPC569221
Remote Similarity	0.6667	NPC224463
Remote Similarity	0.6667	NPC279066
Remote Similarity	0.6667	NPC325493
Remote Similarity	0.6667	NPC126287
Remote Similarity	0.6667	NPC74105
Remote Similarity	0.6667	NPC171426
Remote Similarity	0.6667	NPC34046
Remote Similarity	0.6667	NPC163969
Remote Similarity	0.6667	NPC186084
Remote Similarity	0.6667	NPC91780
Remote Similarity	0.6667	NPC611939
Remote Similarity	0.6667	NPC611972
Remote Similarity	0.6346	NPC169392
Remote Similarity	0.6207	NPC185465
Remote Similarity	0.6	NPC155011
Remote Similarity	0.5965	NPC587036
Remote Similarity	0.5636	NPC605648
Remote Similarity	0.5593	NPC157337
Remote Similarity	0.5593	NPC4209
Remote Similarity	0.5593	NPC322144
Remote Similarity	0.5593	NPC10589
Remote Similarity	0.5593	NPC599839
Remote Similarity	0.5577	NPC290443
Remote Similarity	0.5577	NPC311422
Remote Similarity	0.5345	NPC227550
Remote Similarity	0.5345	NPC324193
Remote Similarity	0.5333	NPC321391
Remote Similarity	0.5333	NPC182184
Remote Similarity	0.5333	NPC324700
Remote Similarity	0.5333	NPC80089
Remote Similarity	0.5333	NPC15342
Remote Similarity	0.5333	NPC612028
Remote Similarity	0.5283	NPC261405
Remote Similarity	0.5283	NPC309135
Remote Similarity	0.5283	NPC50125
Remote Similarity	0.5283	NPC270831
Remote Similarity	0.5179	NPC6875
Remote Similarity	0.5179	NPC63588
Remote Similarity	0.5179	NPC63743
Remote Similarity	0.5179	NPC521543
Remote Similarity	0.5172	NPC470610
Remote Similarity	0.5161	NPC320144
Remote Similarity	0.5156	NPC318201
Remote Similarity	0.5079	NPC504551

Drug Structure

NPD6116 OpenBabel08211708292D 31 34 0 0 1 0 0 0 0 0999 V2000 -2.5411 3.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5399 2.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 3.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2312 1.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2309 0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2323 4.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 -1.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 -0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 2.9293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6919 -0.9768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6928 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3861 1.9530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5393 0.4879 0.0000 C 0 0 1 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 0.0003 -0.9773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8460 -1.4662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0780 4.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5396 1.4646 0.0000 C 0 0 1 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 2.5380 -1.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 -2.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0783 5.8577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9233 4.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 -0.7387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.6463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7690 4.8810 0.0000 H 0 0 0 0 0 0 0 0 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 22 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 24 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 1 1 1 0 0 0 14 17 1 0 0 0 0 15 25 1 1 0 0 0 16 13 1 1 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 23 1 6 0 0 0 18 23 1 6 0 0 0 19 24 1 6 0 0 0 20 21 1 0 0 0 0 20 24 1 1 0 0 0 21 26 1 1 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 2 1 6 0 0 0 24 3 1 6 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
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	392.29
ALogP	0.1067
MLogP	3.66
XLogP	6.389
HDA	4
HBD	3
Rotatable Bonds	10
TPSA	77.76
RO5 Violation	1