NPASS drugs

Drug Information

Drug ID:	NPD6402
Drug Name:	Hydrocortisone Butyrate
Molecular Formula:	C25H36O6
Canonical SMILES:	CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)CO
Standard InCHI:	InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1
Standard InCHIKey:	BMCQMVFGOVHVNG-TUFAYURCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6402

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	153
0.1-0.2	825
0.2-0.3	2952
0.3-0.4	6118
0.4-0.5	9302
0.5-0.6	4125
0.6-0.7	3955
0.7-0.8	2946
0.8-0.85	434
0.85-0.9	74
0.9-0.95	4
0.95-1	2

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	0.9697	NPC44063
High Similarity	0.9505	NPC2766
High Similarity	0.9278	NPC18509
High Similarity	0.9135	NPC43775
High Similarity	0.91	NPC22388
High Similarity	0.9091	NPC144956
High Similarity	0.8922	NPC235889
High Similarity	0.8922	NPC137657
High Similarity	0.8868	NPC71348
High Similarity	0.8846	NPC94529
High Similarity	0.8835	NPC181265
High Similarity	0.8835	NPC196528
High Similarity	0.8796	NPC270958
High Similarity	0.8788	NPC328162
High Similarity	0.8788	NPC96859
High Similarity	0.8788	NPC305483
High Similarity	0.8785	NPC202889
High Similarity	0.8785	NPC194100
High Similarity	0.8763	NPC185936
High Similarity	0.8763	NPC168027
High Similarity	0.875	NPC220974
High Similarity	0.8738	NPC29705
High Similarity	0.8725	NPC119601
High Similarity	0.8725	NPC473928
High Similarity	0.8725	NPC308726
High Similarity	0.8716	NPC471854
High Similarity	0.8692	NPC475524
High Similarity	0.8692	NPC100267
High Similarity	0.8692	NPC280782
High Similarity	0.8687	NPC469599
High Similarity	0.8687	NPC470016
High Similarity	0.8687	NPC477437
High Similarity	0.8687	NPC317586
High Similarity	0.8687	NPC477438
High Similarity	0.8679	NPC197428
High Similarity	0.8673	NPC470376
High Similarity	0.8673	NPC477436
High Similarity	0.8673	NPC470375
High Similarity	0.8673	NPC109414
High Similarity	0.8673	NPC477435
High Similarity	0.8654	NPC278628
High Similarity	0.8654	NPC231530
High Similarity	0.8641	NPC140723
High Similarity	0.8636	NPC257457
High Similarity	0.8636	NPC118638
High Similarity	0.8636	NPC311554
High Similarity	0.8627	NPC163372
High Similarity	0.8627	NPC302537
High Similarity	0.8614	NPC477854
High Similarity	0.8611	NPC250109
High Similarity	0.8611	NPC52634
High Similarity	0.8611	NPC962
High Similarity	0.86	NPC49371
High Similarity	0.8598	NPC231589
High Similarity	0.8598	NPC118860
High Similarity	0.8598	NPC214797
High Similarity	0.8586	NPC111015
High Similarity	0.8586	NPC477439
High Similarity	0.8586	NPC166906
High Similarity	0.8585	NPC304495
High Similarity	0.8585	NPC241927
High Similarity	0.8585	NPC258543
High Similarity	0.8571	NPC154101
High Similarity	0.8571	NPC475294
High Similarity	0.8557	NPC475921
High Similarity	0.8557	NPC474704
High Similarity	0.8557	NPC326627
High Similarity	0.8557	NPC305039
High Similarity	0.8557	NPC310010
High Similarity	0.8544	NPC271266
High Similarity	0.8544	NPC136289
High Similarity	0.8544	NPC308351
High Similarity	0.8529	NPC15390
High Similarity	0.8529	NPC476274
High Similarity	0.8529	NPC472972
High Similarity	0.8529	NPC83709
High Similarity	0.8519	NPC170487
High Similarity	0.8515	NPC43747
High Similarity	0.85	NPC184848
High Similarity	0.85	NPC69548
Intermediate Similarity	0.8496	NPC222688
Intermediate Similarity	0.8482	NPC109973
Intermediate Similarity	0.8476	NPC265127
Intermediate Similarity	0.8476	NPC475571
Intermediate Similarity	0.8476	NPC60681
Intermediate Similarity	0.8469	NPC471896
Intermediate Similarity	0.8462	NPC33973
Intermediate Similarity	0.8462	NPC70967
Intermediate Similarity	0.8462	NPC236390
Intermediate Similarity	0.8462	NPC191892
Intermediate Similarity	0.8462	NPC311612
Intermediate Similarity	0.8455	NPC266728
Intermediate Similarity	0.8455	NPC49492
Intermediate Similarity	0.8455	NPC148458
Intermediate Similarity	0.8454	NPC328539
Intermediate Similarity	0.8447	NPC476240
Intermediate Similarity	0.8447	NPC474327
Intermediate Similarity	0.8447	NPC81530
Intermediate Similarity	0.8447	NPC477053
Intermediate Similarity	0.8447	NPC476223
Intermediate Similarity	0.8447	NPC224720
Intermediate Similarity	0.8447	NPC477052
Intermediate Similarity	0.8447	NPC477051
Intermediate Similarity	0.8431	NPC114274
Intermediate Similarity	0.8431	NPC477813
Intermediate Similarity	0.8431	NPC176845
Intermediate Similarity	0.8416	NPC95565
Intermediate Similarity	0.8416	NPC173272
Intermediate Similarity	0.8416	NPC477853
Intermediate Similarity	0.8416	NPC192428
Intermediate Similarity	0.8411	NPC41405
Intermediate Similarity	0.8411	NPC214644
Intermediate Similarity	0.84	NPC196485
Intermediate Similarity	0.84	NPC245972
Intermediate Similarity	0.8396	NPC83744
Intermediate Similarity	0.8396	NPC185
Intermediate Similarity	0.8384	NPC23434
Intermediate Similarity	0.8381	NPC216245
Intermediate Similarity	0.8381	NPC470251
Intermediate Similarity	0.8381	NPC75531
Intermediate Similarity	0.8381	NPC472228
Intermediate Similarity	0.8381	NPC472227
Intermediate Similarity	0.8381	NPC2436
Intermediate Similarity	0.8381	NPC149124
Intermediate Similarity	0.8381	NPC135854
Intermediate Similarity	0.8381	NPC471293
Intermediate Similarity	0.8378	NPC239273
Intermediate Similarity	0.8367	NPC31985
Intermediate Similarity	0.8367	NPC474245
Intermediate Similarity	0.8367	NPC1015
Intermediate Similarity	0.8367	NPC477943
Intermediate Similarity	0.8367	NPC86319
Intermediate Similarity	0.8367	NPC76879
Intermediate Similarity	0.8367	NPC275740
Intermediate Similarity	0.8365	NPC477915
Intermediate Similarity	0.8365	NPC204450
Intermediate Similarity	0.8365	NPC477054
Intermediate Similarity	0.8365	NPC185530
Intermediate Similarity	0.8365	NPC195290
Intermediate Similarity	0.8365	NPC87351
Intermediate Similarity	0.8364	NPC473798
Intermediate Similarity	0.8351	NPC142361
Intermediate Similarity	0.8351	NPC474684
Intermediate Similarity	0.835	NPC474720
Intermediate Similarity	0.835	NPC154072
Intermediate Similarity	0.835	NPC316964
Intermediate Similarity	0.835	NPC218383
Intermediate Similarity	0.835	NPC88198
Intermediate Similarity	0.8349	NPC221144
Intermediate Similarity	0.8349	NPC264634
Intermediate Similarity	0.8349	NPC207251
Intermediate Similarity	0.8349	NPC147180
Intermediate Similarity	0.8333	NPC69385
Intermediate Similarity	0.8333	NPC107243
Intermediate Similarity	0.8333	NPC18319
Intermediate Similarity	0.8333	NPC108078
Intermediate Similarity	0.8333	NPC190554
Intermediate Similarity	0.8333	NPC57416
Intermediate Similarity	0.8333	NPC235077
Intermediate Similarity	0.8333	NPC470834
Intermediate Similarity	0.8333	NPC23680
Intermediate Similarity	0.8318	NPC329417
Intermediate Similarity	0.8318	NPC177064
Intermediate Similarity	0.8317	NPC45324
Intermediate Similarity	0.8317	NPC279974
Intermediate Similarity	0.8317	NPC222845
Intermediate Similarity	0.8317	NPC48330
Intermediate Similarity	0.8317	NPC139570
Intermediate Similarity	0.8317	NPC473170
Intermediate Similarity	0.8317	NPC162001
Intermediate Similarity	0.8302	NPC50535
Intermediate Similarity	0.8302	NPC470267
Intermediate Similarity	0.8302	NPC49958
Intermediate Similarity	0.8302	NPC85829
Intermediate Similarity	0.8302	NPC97202
Intermediate Similarity	0.8302	NPC171137
Intermediate Similarity	0.8302	NPC476027
Intermediate Similarity	0.8302	NPC202167
Intermediate Similarity	0.8302	NPC214264
Intermediate Similarity	0.8302	NPC302607
Intermediate Similarity	0.8302	NPC150531
Intermediate Similarity	0.8302	NPC48733
Intermediate Similarity	0.8302	NPC319077
Intermediate Similarity	0.8302	NPC296945
Intermediate Similarity	0.8302	NPC257353
Intermediate Similarity	0.8302	NPC50692
Intermediate Similarity	0.8302	NPC260268
Intermediate Similarity	0.8302	NPC152695
Intermediate Similarity	0.83	NPC233118
Intermediate Similarity	0.83	NPC470224
Intermediate Similarity	0.83	NPC141497
Intermediate Similarity	0.83	NPC107674
Intermediate Similarity	0.83	NPC475255
Intermediate Similarity	0.83	NPC170220
Intermediate Similarity	0.83	NPC294263
Intermediate Similarity	0.8288	NPC40632
Intermediate Similarity	0.8288	NPC152199
Intermediate Similarity	0.8288	NPC328374
Intermediate Similarity	0.8288	NPC298278
Intermediate Similarity	0.8288	NPC235539

Drug Structure

NPD6402 OpenBabel08211709092D 33 36 0 0 1 0 0 0 0 0999 V2000 -3.0239 2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 1.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -3.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0796 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 -3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 -2.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0799 -2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 -1.9542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8471 -1.4656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5403 -0.4881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -1.4652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3874 -1.9537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8468 -0.4886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1306 2.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9575 -3.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 1.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 0.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 2.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.9777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 23 1 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 24 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 15 23 1 0 0 0 0 16 27 2 0 0 0 0 17 7 1 1 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 24 1 6 0 0 0 19 22 1 0 0 0 0 19 28 1 6 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 21 31 1 0 0 0 0 22 23 1 6 0 0 0 23 2 1 6 0 0 0 24 25 1 1 0 0 0 25 20 1 6 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 28 33 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	432.25
ALogP	-0.9543
MLogP	3.55
XLogP	1.686
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	100.9
RO5 Violation	0