NPASS drugs

Drug Information

Drug ID:	NPD6117
Drug Name:	Deoxycholic Acid
Molecular Formula:	C24H40O4
Canonical SMILES:	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
Standard InCHI:	"InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/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:	KXGVEGMKQFWNSR-LLQZFEROSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6117

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	111453
0.1-0.2	88998
0.2-0.3	10493
0.3-0.4	519
0.4-0.5	166
0.5-0.6	54
0.6-0.7	22
0.7-0.8	22
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	NPC157337
High Similarity	1.0	NPC4209
High Similarity	1.0	NPC322144
High Similarity	1.0	NPC10589
High Similarity	1.0	NPC599839
Intermediate Similarity	0.7778	NPC92496
Intermediate Similarity	0.7736	NPC317194
Intermediate Similarity	0.7692	NPC242396
Intermediate Similarity	0.7692	NPC167702
Intermediate Similarity	0.7692	NPC239511
Intermediate Similarity	0.7692	NPC280026
Intermediate Similarity	0.7692	NPC323508
Intermediate Similarity	0.7692	NPC547968
Intermediate Similarity	0.7692	NPC608481
Intermediate Similarity	0.7455	NPC562877
Intermediate Similarity	0.7407	NPC321391
Intermediate Similarity	0.7407	NPC182184
Intermediate Similarity	0.7407	NPC324700
Intermediate Similarity	0.7407	NPC80089
Intermediate Similarity	0.7407	NPC15342
Intermediate Similarity	0.7407	NPC612028
Intermediate Similarity	0.7222	NPC325589
Intermediate Similarity	0.7193	NPC327626
Intermediate Similarity	0.7193	NPC597521
Intermediate Similarity	0.7069	NPC536821
Intermediate Similarity	0.7018	NPC504551
Intermediate Similarity	0.7	NPC175419
Remote Similarity	0.6885	NPC539218
Remote Similarity	0.6667	NPC283751
Remote Similarity	0.6667	NPC316776
Remote Similarity	0.6667	NPC13898
Remote Similarity	0.6667	NPC565531
Remote Similarity	0.6667	NPC611214
Remote Similarity	0.6349	NPC319663
Remote Similarity	0.6349	NPC323554
Remote Similarity	0.6308	NPC323781
Remote Similarity	0.6207	NPC322259
Remote Similarity	0.614	NPC224463
Remote Similarity	0.614	NPC279066
Remote Similarity	0.614	NPC325493
Remote Similarity	0.614	NPC126287
Remote Similarity	0.614	NPC74105
Remote Similarity	0.614	NPC171426
Remote Similarity	0.614	NPC34046
Remote Similarity	0.614	NPC163969
Remote Similarity	0.614	NPC186084
Remote Similarity	0.614	NPC91780
Remote Similarity	0.614	NPC611939
Remote Similarity	0.614	NPC611972
Remote Similarity	0.5806	NPC320282
Remote Similarity	0.5806	NPC184483
Remote Similarity	0.5806	NPC74495
Remote Similarity	0.5738	NPC185465
Remote Similarity	0.569	NPC227550
Remote Similarity	0.569	NPC324193
Remote Similarity	0.5667	NPC316863
Remote Similarity	0.5667	NPC522946
Remote Similarity	0.5667	NPC528245
Remote Similarity	0.5645	NPC184586
Remote Similarity	0.5593	NPC207010
Remote Similarity	0.5593	NPC288832
Remote Similarity	0.5593	NPC41698
Remote Similarity	0.5593	NPC317913
Remote Similarity	0.5593	NPC611813
Remote Similarity	0.5556	NPC212686
Remote Similarity	0.5556	NPC106654
Remote Similarity	0.5556	NPC510915
Remote Similarity	0.5556	NPC517962
Remote Similarity	0.5517	NPC505405
Remote Similarity	0.5517	NPC578844
Remote Similarity	0.5469	NPC188848
Remote Similarity	0.5424	NPC477820
Remote Similarity	0.5424	NPC523083
Remote Similarity	0.5385	NPC540591
Remote Similarity	0.5373	NPC171698
Remote Similarity	0.5373	NPC288680
Remote Similarity	0.5373	NPC146975
Remote Similarity	0.5333	NPC1916
Remote Similarity	0.5312	NPC323180
Remote Similarity	0.5303	NPC169383
Remote Similarity	0.5303	NPC280224
Remote Similarity	0.5294	NPC321067
Remote Similarity	0.5246	NPC143134
Remote Similarity	0.5246	NPC121121
Remote Similarity	0.5231	NPC70951
Remote Similarity	0.5172	NPC605648
Remote Similarity	0.5167	NPC493467
Remote Similarity	0.5161	NPC477819
Remote Similarity	0.5161	NPC477817
Remote Similarity	0.5161	NPC551305
Remote Similarity	0.5161	NPC575343
Remote Similarity	0.5152	NPC24656
Remote Similarity	0.5147	NPC115767
Remote Similarity	0.5143	NPC159390
Remote Similarity	0.5143	NPC319440
Remote Similarity	0.5143	NPC602196
Remote Similarity	0.5091	NPC493040
Remote Similarity	0.5088	NPC258026
Remote Similarity	0.5079	NPC329117
Remote Similarity	0.5075	NPC326814
Remote Similarity	0.5075	NPC320478
Remote Similarity	0.5075	NPC326216
Remote Similarity	0.5072	NPC496679

Drug Structure

NPD6117 OpenBabel08211708292D 31 34 0 0 1 0 0 0 0 0999 V2000 -0.2732 2.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -0.4518 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 -1.8178 1.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -2.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 -2.4424 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 -1.6913 -0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 2.4583 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 3.3853 -0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 -2.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 1.4647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5399 -2.4419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2315 -2.4414 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 -0.8465 0.4884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6931 -0.9762 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 -1.6415 3.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 -1.4646 0.0000 C 0 0 2 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 5.0776 -2.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 1.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 3.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 4.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8033 -2.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 1.7680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4652 4.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 1 1 1 0 0 0 14 18 1 0 0 0 0 15 23 1 1 0 0 0 16 25 1 1 0 0 0 17 6 1 1 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 24 1 6 0 0 0 19 24 1 6 0 0 0 20 23 1 6 0 0 0 21 24 1 1 0 0 0 21 26 1 0 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	DIB008107
DrugBank	DB03619
ChEMBL	CHEMBL406393
IUPHAR/BPS	610
PharmaGKB
KEGG Drug
PubChem CID	222528
ChEBI	28834
CAS Number	83-44-3

Drug Properties

Molecular Weight	392.29
ALogP	0.2999
MLogP	3.66
XLogP	5.756
HDA	4
HBD	3
Rotatable Bonds	10
TPSA	77.76
RO5 Violation	1