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:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6117

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	178
0.1-0.2	1657
0.2-0.3	5958
0.3-0.4	11047
0.4-0.5	4089
0.5-0.6	3737
0.6-0.7	2809
0.7-0.8	1188
0.8-0.85	136
0.85-0.9	52
0.9-0.95	23
0.95-1	16

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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC4209
High Similarity	0.9859	NPC207010
High Similarity	0.9859	NPC317913
High Similarity	0.9857	NPC212733
High Similarity	0.9722	NPC324700
High Similarity	0.9722	NPC171426
High Similarity	0.9722	NPC224802
High Similarity	0.9722	NPC80089
High Similarity	0.9722	NPC34046
High Similarity	0.9714	NPC280026
High Similarity	0.9714	NPC167702
High Similarity	0.9589	NPC320144
High Similarity	0.9589	NPC80891
High Similarity	0.9589	NPC201276
High Similarity	0.9583	NPC298168
High Similarity	0.9583	NPC143133
High Similarity	0.9452	NPC185465
High Similarity	0.9333	NPC12933
High Similarity	0.9296	NPC232112
High Similarity	0.9211	NPC289486
High Similarity	0.9211	NPC121121
High Similarity	0.9211	NPC61107
High Similarity	0.9211	NPC30583
High Similarity	0.92	NPC261616
High Similarity	0.9189	NPC329117
High Similarity	0.9155	NPC151018
High Similarity	0.9155	NPC58057
High Similarity	0.9155	NPC156277
High Similarity	0.9155	NPC320549
High Similarity	0.9143	NPC252032
High Similarity	0.9143	NPC469941
High Similarity	0.9143	NPC476734
High Similarity	0.9143	NPC319671
High Similarity	0.9079	NPC58631
High Similarity	0.9041	NPC174964
High Similarity	0.9041	NPC273366
High Similarity	0.9041	NPC195155
High Similarity	0.9041	NPC97534
High Similarity	0.9014	NPC477929
High Similarity	0.8974	NPC473336
High Similarity	0.8974	NPC471044
High Similarity	0.8947	NPC477851
High Similarity	0.8919	NPC472486
High Similarity	0.8919	NPC5767
High Similarity	0.8919	NPC475742
High Similarity	0.8919	NPC472487
High Similarity	0.8904	NPC477930
High Similarity	0.8904	NPC254340
High Similarity	0.8889	NPC469940
High Similarity	0.8889	NPC89310
High Similarity	0.8873	NPC6120
High Similarity	0.8873	NPC327728
High Similarity	0.8873	NPC131892
High Similarity	0.8873	NPC213178
High Similarity	0.8873	NPC196197
High Similarity	0.88	NPC23884
High Similarity	0.88	NPC180199
High Similarity	0.88	NPC475031
High Similarity	0.88	NPC221420
High Similarity	0.88	NPC477919
High Similarity	0.8784	NPC125767
High Similarity	0.8784	NPC472311
High Similarity	0.8784	NPC21220
High Similarity	0.875	NPC302111
High Similarity	0.875	NPC477850
High Similarity	0.875	NPC2783
High Similarity	0.875	NPC472272
High Similarity	0.8734	NPC319909
High Similarity	0.8714	NPC42060
High Similarity	0.8714	NPC268736
High Similarity	0.8714	NPC477931
High Similarity	0.8684	NPC476732
High Similarity	0.8684	NPC472608
High Similarity	0.8684	NPC199965
High Similarity	0.8667	NPC477932
High Similarity	0.8667	NPC477933
High Similarity	0.8642	NPC264005
High Similarity	0.8642	NPC269360
High Similarity	0.8642	NPC33768
High Similarity	0.8642	NPC252714
High Similarity	0.8625	NPC294438
High Similarity	0.8625	NPC264317
High Similarity	0.8611	NPC64466
High Similarity	0.859	NPC469745
High Similarity	0.8553	NPC477918
High Similarity	0.8537	NPC474719
High Similarity	0.8537	NPC16377
High Similarity	0.8533	NPC159789
High Similarity	0.8533	NPC477934
High Similarity	0.8519	NPC12774
High Similarity	0.8514	NPC310766
Intermediate Similarity	0.8493	NPC108131
Intermediate Similarity	0.8481	NPC268040
Intermediate Similarity	0.8462	NPC470609
Intermediate Similarity	0.8442	NPC243594
Intermediate Similarity	0.8442	NPC31031
Intermediate Similarity	0.8442	NPC26029
Intermediate Similarity	0.8434	NPC24705
Intermediate Similarity	0.8434	NPC56962
Intermediate Similarity	0.8434	NPC213832
Intermediate Similarity	0.8434	NPC220498
Intermediate Similarity	0.8434	NPC57954
Intermediate Similarity	0.8421	NPC471046
Intermediate Similarity	0.84	NPC133922
Intermediate Similarity	0.8375	NPC327451
Intermediate Similarity	0.8375	NPC471037
Intermediate Similarity	0.8356	NPC474962
Intermediate Similarity	0.8356	NPC324607
Intermediate Similarity	0.8356	NPC321732
Intermediate Similarity	0.8354	NPC476071
Intermediate Similarity	0.8354	NPC48756
Intermediate Similarity	0.8354	NPC280781
Intermediate Similarity	0.8333	NPC169933
Intermediate Similarity	0.8333	NPC474221
Intermediate Similarity	0.8333	NPC130459
Intermediate Similarity	0.8333	NPC478180
Intermediate Similarity	0.8333	NPC77756
Intermediate Similarity	0.8333	NPC41542
Intermediate Similarity	0.8333	NPC472310
Intermediate Similarity	0.8333	NPC220379
Intermediate Similarity	0.8313	NPC146937
Intermediate Similarity	0.8313	NPC471900
Intermediate Similarity	0.8313	NPC4309
Intermediate Similarity	0.8312	NPC474404
Intermediate Similarity	0.8312	NPC471151
Intermediate Similarity	0.8312	NPC212453
Intermediate Similarity	0.8312	NPC264602
Intermediate Similarity	0.831	NPC230047
Intermediate Similarity	0.831	NPC19311
Intermediate Similarity	0.8286	NPC114891
Intermediate Similarity	0.8272	NPC473299
Intermediate Similarity	0.8272	NPC50438
Intermediate Similarity	0.8267	NPC282905
Intermediate Similarity	0.8267	NPC68426
Intermediate Similarity	0.8267	NPC477229
Intermediate Similarity	0.825	NPC317066
Intermediate Similarity	0.825	NPC328007
Intermediate Similarity	0.825	NPC477935
Intermediate Similarity	0.825	NPC13494
Intermediate Similarity	0.8235	NPC52756
Intermediate Similarity	0.8228	NPC472853
Intermediate Similarity	0.8214	NPC271974
Intermediate Similarity	0.8214	NPC475921
Intermediate Similarity	0.8214	NPC474704
Intermediate Similarity	0.8214	NPC247312
Intermediate Similarity	0.8205	NPC471045
Intermediate Similarity	0.8194	NPC142712
Intermediate Similarity	0.8193	NPC474684
Intermediate Similarity	0.8193	NPC142361
Intermediate Similarity	0.8182	NPC108840
Intermediate Similarity	0.8171	NPC62572
Intermediate Similarity	0.8158	NPC159325
Intermediate Similarity	0.8158	NPC168511
Intermediate Similarity	0.8158	NPC472854
Intermediate Similarity	0.8148	NPC259173
Intermediate Similarity	0.8148	NPC475726
Intermediate Similarity	0.8148	NPC245866
Intermediate Similarity	0.8148	NPC472743
Intermediate Similarity	0.8143	NPC71460
Intermediate Similarity	0.8143	NPC148174
Intermediate Similarity	0.8143	NPC218585
Intermediate Similarity	0.814	NPC473690
Intermediate Similarity	0.814	NPC287118
Intermediate Similarity	0.814	NPC472232
Intermediate Similarity	0.814	NPC472231
Intermediate Similarity	0.814	NPC224060
Intermediate Similarity	0.814	NPC476189
Intermediate Similarity	0.814	NPC291373
Intermediate Similarity	0.814	NPC471902
Intermediate Similarity	0.814	NPC244356
Intermediate Similarity	0.8133	NPC473267
Intermediate Similarity	0.8133	NPC472309
Intermediate Similarity	0.8133	NPC126642
Intermediate Similarity	0.8125	NPC474870
Intermediate Similarity	0.8125	NPC271572
Intermediate Similarity	0.8125	NPC73515
Intermediate Similarity	0.8108	NPC107919
Intermediate Similarity	0.8108	NPC66407
Intermediate Similarity	0.8101	NPC476176
Intermediate Similarity	0.8095	NPC242864
Intermediate Similarity	0.8082	NPC472984
Intermediate Similarity	0.8082	NPC473230
Intermediate Similarity	0.8082	NPC48079
Intermediate Similarity	0.8082	NPC475884
Intermediate Similarity	0.8077	NPC307865
Intermediate Similarity	0.8077	NPC171658
Intermediate Similarity	0.8072	NPC476727
Intermediate Similarity	0.8072	NPC80700
Intermediate Similarity	0.8072	NPC92139
Intermediate Similarity	0.8072	NPC476726
Intermediate Similarity	0.8072	NPC55309
Intermediate Similarity	0.8072	NPC28252
Intermediate Similarity	0.8072	NPC80590
Intermediate Similarity	0.8072	NPC70661
Intermediate Similarity	0.8056	NPC474380
Intermediate Similarity	0.8056	NPC473276
Intermediate Similarity	0.8056	NPC41577
Intermediate Similarity	0.8052	NPC27349
Intermediate Similarity	0.8052	NPC179858
Intermediate Similarity	0.8052	NPC267753

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