NPASS drugs

Drug Information

Drug ID:	NPD6081
Drug Name:	Dehydrocholic Acid
Molecular Formula:	C24H34O5
Canonical SMILES:	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C(=O)C[C@H]2[C@]1(C)CCC(=O)C2)C
Standard InCHI:	InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
Standard InCHIKey:	OHXPGWPVLFPUSM-KLRNGDHRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6081

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	162
0.1-0.2	1860
0.2-0.3	9543
0.3-0.4	8427
0.4-0.5	4509
0.5-0.6	4056
0.6-0.7	1895
0.7-0.8	339
0.8-0.85	65
0.85-0.9	27
0.9-0.95	7
0.95-1	0

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	0.9412	NPC472309
High Similarity	0.9286	NPC472311
High Similarity	0.9265	NPC108131
High Similarity	0.9242	NPC268736
High Similarity	0.9242	NPC42060
High Similarity	0.9242	NPC477931
High Similarity	0.9118	NPC474962
High Similarity	0.8971	NPC470956
High Similarity	0.8857	NPC469940
High Similarity	0.8841	NPC196197
High Similarity	0.8841	NPC469941
High Similarity	0.8841	NPC476734
High Similarity	0.8841	NPC319671
High Similarity	0.8841	NPC252032
High Similarity	0.8824	NPC478180
High Similarity	0.8824	NPC474221
High Similarity	0.8824	NPC130459
High Similarity	0.8806	NPC469791
High Similarity	0.8767	NPC477918
High Similarity	0.8714	NPC477929
High Similarity	0.8696	NPC473225
High Similarity	0.8684	NPC30583
High Similarity	0.8649	NPC185465
High Similarity	0.863	NPC4209
High Similarity	0.8611	NPC477930
High Similarity	0.8611	NPC167702
High Similarity	0.8611	NPC280026
High Similarity	0.8571	NPC64466
High Similarity	0.8533	NPC320144
High Similarity	0.8533	NPC472310
High Similarity	0.8514	NPC180199
High Similarity	0.8514	NPC207010
High Similarity	0.8514	NPC477919
High Similarity	0.8514	NPC317913
Intermediate Similarity	0.8493	NPC212733
Intermediate Similarity	0.8493	NPC477934
Intermediate Similarity	0.8451	NPC477850
Intermediate Similarity	0.8429	NPC100917
Intermediate Similarity	0.8429	NPC31187
Intermediate Similarity	0.8429	NPC281203
Intermediate Similarity	0.8429	NPC469724
Intermediate Similarity	0.8421	NPC472853
Intermediate Similarity	0.84	NPC34046
Intermediate Similarity	0.84	NPC80089
Intermediate Similarity	0.84	NPC199965
Intermediate Similarity	0.84	NPC224802
Intermediate Similarity	0.84	NPC171426
Intermediate Similarity	0.84	NPC329117
Intermediate Similarity	0.84	NPC476732
Intermediate Similarity	0.84	NPC324700
Intermediate Similarity	0.8378	NPC477933
Intermediate Similarity	0.8378	NPC477932
Intermediate Similarity	0.8378	NPC246445
Intermediate Similarity	0.8333	NPC156277
Intermediate Similarity	0.8333	NPC197701
Intermediate Similarity	0.8333	NPC320549
Intermediate Similarity	0.8333	NPC151018
Intermediate Similarity	0.8333	NPC58057
Intermediate Similarity	0.8289	NPC192744
Intermediate Similarity	0.8289	NPC80891
Intermediate Similarity	0.8289	NPC201276
Intermediate Similarity	0.8267	NPC66105
Intermediate Similarity	0.8267	NPC143133
Intermediate Similarity	0.8267	NPC298168
Intermediate Similarity	0.8219	NPC232112
Intermediate Similarity	0.8219	NPC310766
Intermediate Similarity	0.8205	NPC61107
Intermediate Similarity	0.8205	NPC289486
Intermediate Similarity	0.8182	NPC261616
Intermediate Similarity	0.8108	NPC472854
Intermediate Similarity	0.8108	NPC254340
Intermediate Similarity	0.8108	NPC133922
Intermediate Similarity	0.8082	NPC473267
Intermediate Similarity	0.8077	NPC12933
Intermediate Similarity	0.8056	NPC324607
Intermediate Similarity	0.8056	NPC131892
Intermediate Similarity	0.8056	NPC321732
Intermediate Similarity	0.8056	NPC327728
Intermediate Similarity	0.8056	NPC213178
Intermediate Similarity	0.8056	NPC6120
Intermediate Similarity	0.8026	NPC212661
Intermediate Similarity	0.8026	NPC169389
Intermediate Similarity	0.8026	NPC474404
Intermediate Similarity	0.8026	NPC264602
Intermediate Similarity	0.8026	NPC471035
Intermediate Similarity	0.8026	NPC68828
Intermediate Similarity	0.8	NPC125767
Intermediate Similarity	0.8	NPC174964
Intermediate Similarity	0.8	NPC97534
Intermediate Similarity	0.8	NPC179858
Intermediate Similarity	0.8	NPC471044
Intermediate Similarity	0.8	NPC230047
Intermediate Similarity	0.8	NPC19311
Intermediate Similarity	0.8	NPC132064
Intermediate Similarity	0.8	NPC195155
Intermediate Similarity	0.8	NPC319909
Intermediate Similarity	0.8	NPC473336
Intermediate Similarity	0.8	NPC273366
Intermediate Similarity	0.8	NPC21220
Intermediate Similarity	0.7975	NPC328007
Intermediate Similarity	0.7975	NPC477935
Intermediate Similarity	0.7975	NPC121121
Intermediate Similarity	0.7975	NPC477936
Intermediate Similarity	0.7973	NPC161187
Intermediate Similarity	0.7973	NPC244708
Intermediate Similarity	0.7973	NPC330659
Intermediate Similarity	0.7945	NPC476731
Intermediate Similarity	0.7901	NPC201655
Intermediate Similarity	0.7901	NPC473038
Intermediate Similarity	0.7895	NPC475742
Intermediate Similarity	0.7895	NPC471046
Intermediate Similarity	0.7895	NPC20466
Intermediate Similarity	0.7895	NPC472486
Intermediate Similarity	0.7895	NPC472487
Intermediate Similarity	0.7895	NPC5767
Intermediate Similarity	0.7879	NPC143597
Intermediate Similarity	0.7879	NPC151464
Intermediate Similarity	0.7875	NPC472740
Intermediate Similarity	0.7848	NPC58631
Intermediate Similarity	0.7848	NPC147066
Intermediate Similarity	0.7838	NPC89310
Intermediate Similarity	0.7838	NPC290058
Intermediate Similarity	0.7821	NPC52951
Intermediate Similarity	0.7805	NPC92139
Intermediate Similarity	0.7805	NPC70661
Intermediate Similarity	0.7792	NPC221420
Intermediate Similarity	0.7792	NPC475031
Intermediate Similarity	0.7792	NPC112463
Intermediate Similarity	0.7792	NPC23884
Intermediate Similarity	0.7778	NPC41542
Intermediate Similarity	0.7778	NPC209882
Intermediate Similarity	0.7763	NPC24014
Intermediate Similarity	0.7763	NPC27349
Intermediate Similarity	0.7733	NPC177826
Intermediate Similarity	0.7727	NPC184819
Intermediate Similarity	0.7722	NPC477851
Intermediate Similarity	0.7722	NPC470609
Intermediate Similarity	0.7692	NPC63020
Intermediate Similarity	0.7692	NPC321690
Intermediate Similarity	0.7692	NPC26029
Intermediate Similarity	0.7683	NPC94531
Intermediate Similarity	0.7683	NPC123319
Intermediate Similarity	0.7683	NPC62572
Intermediate Similarity	0.7683	NPC311702
Intermediate Similarity	0.7671	NPC260319
Intermediate Similarity	0.7671	NPC2568
Intermediate Similarity	0.7671	NPC180777
Intermediate Similarity	0.7671	NPC474954
Intermediate Similarity	0.7671	NPC103647
Intermediate Similarity	0.7654	NPC259173
Intermediate Similarity	0.7654	NPC471037
Intermediate Similarity	0.7654	NPC167103
Intermediate Similarity	0.7654	NPC15821
Intermediate Similarity	0.7654	NPC472847
Intermediate Similarity	0.7654	NPC245866
Intermediate Similarity	0.7625	NPC469745
Intermediate Similarity	0.7625	NPC472230
Intermediate Similarity	0.7625	NPC38350
Intermediate Similarity	0.7625	NPC232625
Intermediate Similarity	0.7625	NPC201912
Intermediate Similarity	0.7625	NPC472229
Intermediate Similarity	0.7619	NPC474719
Intermediate Similarity	0.7606	NPC128608
Intermediate Similarity	0.76	NPC126642
Intermediate Similarity	0.76	NPC478227
Intermediate Similarity	0.7595	NPC245029
Intermediate Similarity	0.7595	NPC215843
Intermediate Similarity	0.7595	NPC477371
Intermediate Similarity	0.7595	NPC201459
Intermediate Similarity	0.7595	NPC31302
Intermediate Similarity	0.759	NPC472272
Intermediate Similarity	0.759	NPC2783
Intermediate Similarity	0.759	NPC80590
Intermediate Similarity	0.759	NPC302111
Intermediate Similarity	0.7576	NPC288296
Intermediate Similarity	0.7576	NPC53245
Intermediate Similarity	0.7564	NPC74685
Intermediate Similarity	0.7564	NPC471151
Intermediate Similarity	0.7532	NPC159789
Intermediate Similarity	0.7531	NPC469325
Intermediate Similarity	0.7531	NPC164289
Intermediate Similarity	0.7531	NPC148740
Intermediate Similarity	0.7531	NPC317066
Intermediate Similarity	0.7531	NPC260956
Intermediate Similarity	0.7531	NPC102156
Intermediate Similarity	0.7531	NPC100366
Intermediate Similarity	0.7531	NPC320514
Intermediate Similarity	0.7531	NPC242771
Intermediate Similarity	0.7531	NPC133391
Intermediate Similarity	0.7531	NPC311642
Intermediate Similarity	0.75	NPC266431
Intermediate Similarity	0.75	NPC252714
Intermediate Similarity	0.75	NPC264005
Intermediate Similarity	0.75	NPC474123
Intermediate Similarity	0.75	NPC279241
Intermediate Similarity	0.75	NPC33768
Intermediate Similarity	0.75	NPC36310
Intermediate Similarity	0.75	NPC248567
Intermediate Similarity	0.75	NPC134197
Intermediate Similarity	0.75	NPC96496

Drug Structure

NPD6081 OpenBabel08211708292D 30 33 0 0 1 0 0 0 0 0999 V2000 -0.0015 1.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5316 -0.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 1.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 -0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 2.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -1.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 -2.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 -2.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 1.4602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5321 -2.4345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2186 -2.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 0.4869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6879 -0.9732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8445 -2.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 3.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 -1.4606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5319 -1.4602 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 5.0848 -2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 -2.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 1.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 4.3797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 2.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2165 3.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 1 1 1 0 0 0 13 16 1 0 0 0 0 14 23 1 1 0 0 0 15 25 2 0 0 0 0 16 24 1 6 0 0 0 17 22 1 0 0 0 0 17 24 1 6 0 0 0 18 22 1 0 0 0 0 18 23 1 6 0 0 0 19 26 2 0 0 0 0 20 24 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 19 1 1 0 0 0 23 2 1 6 0 0 0 24 3 1 6 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015637
DrugBank	DB11622
ChEMBL	CHEMBL514446
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	31459
CAS Number	81-23-2

Drug Properties

Molecular Weight	402.24
ALogP	0.0961
MLogP	3.55
XLogP	2.664
HDA	5
HBD	1
Rotatable Bonds	8
TPSA	88.51
RO5 Violation	0