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 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	184
0.1-0.2	1660
0.2-0.3	5616
0.3-0.4	11262
0.4-0.5	4110
0.5-0.6	3693
0.6-0.7	2947
0.7-0.8	1205
0.8-0.85	129
0.85-0.9	51
0.9-0.95	22
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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC207010
High Similarity	1.0	NPC317913
High Similarity	0.9859	NPC4209
High Similarity	0.9718	NPC212733
High Similarity	0.9589	NPC224802
High Similarity	0.9589	NPC324700
High Similarity	0.9589	NPC80089
High Similarity	0.9589	NPC34046
High Similarity	0.9589	NPC171426
High Similarity	0.9577	NPC167702
High Similarity	0.9577	NPC280026
High Similarity	0.9459	NPC80891
High Similarity	0.9459	NPC201276
High Similarity	0.9459	NPC320144
High Similarity	0.9452	NPC143133
High Similarity	0.9452	NPC298168
High Similarity	0.9342	NPC121121
High Similarity	0.9324	NPC185465
High Similarity	0.9211	NPC12933
High Similarity	0.9167	NPC232112
High Similarity	0.9091	NPC289486
High Similarity	0.9091	NPC30583
High Similarity	0.9091	NPC61107
High Similarity	0.9079	NPC261616
High Similarity	0.9067	NPC329117
High Similarity	0.9028	NPC151018
High Similarity	0.9028	NPC320549
High Similarity	0.9028	NPC156277
High Similarity	0.9028	NPC58057
High Similarity	0.9014	NPC469941
High Similarity	0.9014	NPC252032
High Similarity	0.9014	NPC319671
High Similarity	0.9014	NPC476734
High Similarity	0.8961	NPC58631
High Similarity	0.8933	NPC475031
High Similarity	0.8919	NPC174964
High Similarity	0.8919	NPC273366
High Similarity	0.8919	NPC195155
High Similarity	0.8919	NPC97534
High Similarity	0.8889	NPC477929
High Similarity	0.8875	NPC472272
High Similarity	0.8861	NPC473336
High Similarity	0.8861	NPC471044
High Similarity	0.8831	NPC477851
High Similarity	0.8816	NPC472608
High Similarity	0.88	NPC475742
High Similarity	0.88	NPC5767
High Similarity	0.88	NPC472486
High Similarity	0.88	NPC472487
High Similarity	0.8784	NPC254340
High Similarity	0.8784	NPC477930
High Similarity	0.8767	NPC469940
High Similarity	0.8767	NPC89310
High Similarity	0.875	NPC131892
High Similarity	0.875	NPC327728
High Similarity	0.875	NPC6120
High Similarity	0.875	NPC196197
High Similarity	0.875	NPC213178
High Similarity	0.8718	NPC469745
High Similarity	0.8684	NPC180199
High Similarity	0.8684	NPC221420
High Similarity	0.8684	NPC23884
High Similarity	0.8684	NPC477919
High Similarity	0.8667	NPC125767
High Similarity	0.8667	NPC472311
High Similarity	0.8667	NPC21220
High Similarity	0.8642	NPC302111
High Similarity	0.8642	NPC2783
High Similarity	0.863	NPC477850
High Similarity	0.8625	NPC319909
High Similarity	0.8592	NPC42060
High Similarity	0.8592	NPC268736
High Similarity	0.8592	NPC477931
High Similarity	0.8571	NPC476732
High Similarity	0.8571	NPC199965
High Similarity	0.8553	NPC477933
High Similarity	0.8553	NPC477932
High Similarity	0.8537	NPC33768
High Similarity	0.8537	NPC269360
High Similarity	0.8537	NPC264005
High Similarity	0.8537	NPC252714
High Similarity	0.8519	NPC294438
High Similarity	0.8519	NPC264317
High Similarity	0.85	NPC327451
Intermediate Similarity	0.8493	NPC64466
Intermediate Similarity	0.8452	NPC77756
Intermediate Similarity	0.8442	NPC477918
Intermediate Similarity	0.8434	NPC16377
Intermediate Similarity	0.8434	NPC474719
Intermediate Similarity	0.8421	NPC159789
Intermediate Similarity	0.8421	NPC477934
Intermediate Similarity	0.8415	NPC12774
Intermediate Similarity	0.84	NPC310766
Intermediate Similarity	0.8395	NPC50438
Intermediate Similarity	0.8395	NPC473299
Intermediate Similarity	0.8378	NPC108131
Intermediate Similarity	0.8375	NPC268040
Intermediate Similarity	0.8354	NPC470609
Intermediate Similarity	0.8353	NPC52756
Intermediate Similarity	0.8333	NPC31031
Intermediate Similarity	0.8333	NPC243594
Intermediate Similarity	0.8333	NPC56962
Intermediate Similarity	0.8333	NPC24705
Intermediate Similarity	0.8333	NPC213832
Intermediate Similarity	0.8333	NPC26029
Intermediate Similarity	0.8333	NPC220498
Intermediate Similarity	0.8333	NPC57954
Intermediate Similarity	0.8333	NPC471045
Intermediate Similarity	0.8312	NPC471046
Intermediate Similarity	0.8289	NPC133922
Intermediate Similarity	0.8272	NPC471037
Intermediate Similarity	0.8256	NPC291373
Intermediate Similarity	0.8256	NPC476189
Intermediate Similarity	0.8256	NPC472232
Intermediate Similarity	0.8256	NPC472231
Intermediate Similarity	0.825	NPC474870
Intermediate Similarity	0.825	NPC271572
Intermediate Similarity	0.825	NPC73515
Intermediate Similarity	0.825	NPC476071
Intermediate Similarity	0.825	NPC48756
Intermediate Similarity	0.825	NPC280781
Intermediate Similarity	0.8243	NPC321732
Intermediate Similarity	0.8243	NPC66407
Intermediate Similarity	0.8243	NPC474962
Intermediate Similarity	0.8243	NPC324607
Intermediate Similarity	0.8235	NPC169933
Intermediate Similarity	0.8228	NPC220379
Intermediate Similarity	0.8228	NPC472310
Intermediate Similarity	0.8228	NPC476176
Intermediate Similarity	0.8219	NPC41542
Intermediate Similarity	0.8219	NPC474221
Intermediate Similarity	0.8219	NPC130459
Intermediate Similarity	0.8219	NPC478180
Intermediate Similarity	0.8214	NPC471900
Intermediate Similarity	0.8214	NPC146937
Intermediate Similarity	0.8214	NPC4309
Intermediate Similarity	0.8205	NPC471151
Intermediate Similarity	0.8205	NPC212453
Intermediate Similarity	0.8205	NPC474404
Intermediate Similarity	0.8205	NPC307865
Intermediate Similarity	0.8205	NPC264602
Intermediate Similarity	0.8194	NPC230047
Intermediate Similarity	0.8194	NPC19311
Intermediate Similarity	0.8193	NPC476727
Intermediate Similarity	0.8193	NPC476726
Intermediate Similarity	0.8169	NPC114891
Intermediate Similarity	0.8161	NPC277399
Intermediate Similarity	0.8158	NPC68426
Intermediate Similarity	0.8158	NPC477229
Intermediate Similarity	0.8158	NPC282905
Intermediate Similarity	0.8148	NPC60018
Intermediate Similarity	0.8148	NPC328007
Intermediate Similarity	0.8148	NPC317066
Intermediate Similarity	0.8148	NPC154043
Intermediate Similarity	0.8148	NPC13494
Intermediate Similarity	0.8148	NPC477935
Intermediate Similarity	0.8148	NPC202688
Intermediate Similarity	0.814	NPC160506
Intermediate Similarity	0.8133	NPC232925
Intermediate Similarity	0.8133	NPC63588
Intermediate Similarity	0.8133	NPC251201
Intermediate Similarity	0.8125	NPC472853
Intermediate Similarity	0.8118	NPC271974
Intermediate Similarity	0.8118	NPC475921
Intermediate Similarity	0.8118	NPC247312
Intermediate Similarity	0.8118	NPC474704
Intermediate Similarity	0.8108	NPC472741
Intermediate Similarity	0.8095	NPC142361
Intermediate Similarity	0.8095	NPC263802
Intermediate Similarity	0.8095	NPC202937
Intermediate Similarity	0.8095	NPC239938
Intermediate Similarity	0.8095	NPC474684
Intermediate Similarity	0.8082	NPC44122
Intermediate Similarity	0.8082	NPC142712
Intermediate Similarity	0.8077	NPC108840
Intermediate Similarity	0.8072	NPC62572
Intermediate Similarity	0.8068	NPC287354
Intermediate Similarity	0.8068	NPC205173
Intermediate Similarity	0.8068	NPC62407
Intermediate Similarity	0.8052	NPC472854
Intermediate Similarity	0.8052	NPC168511
Intermediate Similarity	0.8052	NPC159325
Intermediate Similarity	0.8049	NPC477285
Intermediate Similarity	0.8049	NPC245866
Intermediate Similarity	0.8049	NPC472743
Intermediate Similarity	0.8049	NPC111582
Intermediate Similarity	0.8049	NPC259173
Intermediate Similarity	0.8049	NPC475726
Intermediate Similarity	0.8046	NPC473690
Intermediate Similarity	0.8046	NPC470375
Intermediate Similarity	0.8046	NPC287118
Intermediate Similarity	0.8046	NPC470376
Intermediate Similarity	0.8046	NPC471902
Intermediate Similarity	0.8046	NPC244356
Intermediate Similarity	0.8046	NPC224060
Intermediate Similarity	0.8028	NPC148174
Intermediate Similarity	0.8028	NPC71460
Intermediate Similarity	0.8028	NPC218585
Intermediate Similarity	0.8026	NPC157422
Intermediate Similarity	0.8026	NPC472309

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
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