NPASS drugs

Drug Information

Drug ID:	NPD6899
Drug Name:	Prednisolone Tebutate
Molecular Formula:	C27H38O6
Canonical SMILES:	O=C(CC(C)(C)C)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
Standard InCHI:	InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1
Standard InCHIKey:	HUMXXHTVHHLNRO-KAJVQRHHSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6899

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	156
0.1-0.2	783
0.2-0.3	2914
0.3-0.4	5839
0.4-0.5	9380
0.5-0.6	4378
0.6-0.7	4215
0.7-0.8	2784
0.8-0.85	369
0.85-0.9	65
0.9-0.95	5
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	0.9899	NPC44063
High Similarity	0.9703	NPC2766
High Similarity	0.9293	NPC144956
High Similarity	0.9118	NPC235889
High Similarity	0.9091	NPC18509
High Similarity	0.9057	NPC71348
High Similarity	0.9029	NPC181265
High Similarity	0.8981	NPC270958
High Similarity	0.8962	NPC43775
High Similarity	0.8932	NPC137657
High Similarity	0.8922	NPC22388
High Similarity	0.8899	NPC471854
High Similarity	0.8879	NPC100267
High Similarity	0.8879	NPC475524
High Similarity	0.8868	NPC197428
High Similarity	0.8818	NPC118638
High Similarity	0.8818	NPC257457
High Similarity	0.8818	NPC311554
High Similarity	0.8796	NPC202889
High Similarity	0.8785	NPC118860
High Similarity	0.8785	NPC214797
High Similarity	0.8785	NPC231589
High Similarity	0.8774	NPC241927
High Similarity	0.8774	NPC258543
High Similarity	0.8762	NPC475294
High Similarity	0.875	NPC29705
High Similarity	0.8738	NPC271266
High Similarity	0.8738	NPC308351
High Similarity	0.8704	NPC170487
High Similarity	0.8679	NPC94529
High Similarity	0.8667	NPC196528
High Similarity	0.8654	NPC311612
High Similarity	0.8641	NPC476240
High Similarity	0.8641	NPC224720
High Similarity	0.8641	NPC476223
High Similarity	0.8636	NPC148458
High Similarity	0.8627	NPC114274
High Similarity	0.8627	NPC477854
High Similarity	0.8624	NPC194100
High Similarity	0.8614	NPC328162
High Similarity	0.8614	NPC305483
High Similarity	0.8614	NPC96859
High Similarity	0.8598	NPC41405
High Similarity	0.8598	NPC214644
High Similarity	0.8598	NPC304495
High Similarity	0.8586	NPC168027
High Similarity	0.8586	NPC185936
High Similarity	0.8585	NPC185
High Similarity	0.8585	NPC220974
High Similarity	0.8559	NPC239273
High Similarity	0.8558	NPC308726
High Similarity	0.8558	NPC87351
High Similarity	0.8558	NPC119601
High Similarity	0.8558	NPC136289
High Similarity	0.8558	NPC473928
High Similarity	0.8544	NPC476274
High Similarity	0.8532	NPC147180
High Similarity	0.8532	NPC221144
High Similarity	0.8532	NPC264634
High Similarity	0.8532	NPC280782
High Similarity	0.8529	NPC108078
High Similarity	0.8519	NPC235077
High Similarity	0.8515	NPC317586
High Similarity	0.8515	NPC470016
High Similarity	0.8515	NPC477438
High Similarity	0.8515	NPC477437
High Similarity	0.8515	NPC469599
High Similarity	0.85	NPC477435
High Similarity	0.85	NPC470375
High Similarity	0.85	NPC477436
High Similarity	0.85	NPC470376
High Similarity	0.85	NPC109414
Intermediate Similarity	0.8491	NPC470267
Intermediate Similarity	0.8491	NPC265127
Intermediate Similarity	0.8491	NPC231530
Intermediate Similarity	0.8491	NPC278628
Intermediate Similarity	0.8476	NPC140723
Intermediate Similarity	0.8462	NPC81530
Intermediate Similarity	0.8462	NPC477053
Intermediate Similarity	0.8462	NPC477052
Intermediate Similarity	0.8462	NPC163372
Intermediate Similarity	0.8462	NPC477051
Intermediate Similarity	0.8462	NPC302537
Intermediate Similarity	0.8455	NPC52634
Intermediate Similarity	0.8455	NPC962
Intermediate Similarity	0.8455	NPC250109
Intermediate Similarity	0.8431	NPC477853
Intermediate Similarity	0.8431	NPC49371
Intermediate Similarity	0.8416	NPC477439
Intermediate Similarity	0.8416	NPC166906
Intermediate Similarity	0.8416	NPC111015
Intermediate Similarity	0.8407	NPC61520
Intermediate Similarity	0.84	NPC154101
Intermediate Similarity	0.8384	NPC310010
Intermediate Similarity	0.8384	NPC305039
Intermediate Similarity	0.8384	NPC474704
Intermediate Similarity	0.8384	NPC475921
Intermediate Similarity	0.8384	NPC326627
Intermediate Similarity	0.8381	NPC477054
Intermediate Similarity	0.8365	NPC474720
Intermediate Similarity	0.8365	NPC15390
Intermediate Similarity	0.8365	NPC472972
Intermediate Similarity	0.8365	NPC83709
Intermediate Similarity	0.8364	NPC152117
Intermediate Similarity	0.8364	NPC234042
Intermediate Similarity	0.8362	NPC473255
Intermediate Similarity	0.835	NPC473456
Intermediate Similarity	0.835	NPC43747
Intermediate Similarity	0.835	NPC57416
Intermediate Similarity	0.835	NPC107243
Intermediate Similarity	0.8349	NPC5284
Intermediate Similarity	0.8348	NPC313528
Intermediate Similarity	0.8348	NPC222688
Intermediate Similarity	0.8333	NPC184848
Intermediate Similarity	0.8333	NPC109973
Intermediate Similarity	0.8333	NPC469844
Intermediate Similarity	0.8333	NPC69548
Intermediate Similarity	0.8333	NPC472825
Intermediate Similarity	0.8333	NPC470269
Intermediate Similarity	0.8333	NPC177064
Intermediate Similarity	0.8319	NPC329736
Intermediate Similarity	0.8318	NPC257353
Intermediate Similarity	0.8318	NPC475571
Intermediate Similarity	0.8318	NPC60681
Intermediate Similarity	0.8317	NPC79117
Intermediate Similarity	0.8317	NPC294263
Intermediate Similarity	0.8304	NPC49492
Intermediate Similarity	0.8304	NPC298278
Intermediate Similarity	0.8304	NPC266728
Intermediate Similarity	0.8302	NPC470839
Intermediate Similarity	0.8302	NPC236390
Intermediate Similarity	0.8302	NPC179208
Intermediate Similarity	0.8302	NPC264048
Intermediate Similarity	0.8302	NPC111323
Intermediate Similarity	0.8302	NPC191892
Intermediate Similarity	0.8302	NPC70967
Intermediate Similarity	0.8302	NPC112009
Intermediate Similarity	0.8302	NPC33973
Intermediate Similarity	0.83	NPC471896
Intermediate Similarity	0.8288	NPC255017
Intermediate Similarity	0.8288	NPC472926
Intermediate Similarity	0.8286	NPC474327
Intermediate Similarity	0.8283	NPC328539
Intermediate Similarity	0.8276	NPC473979
Intermediate Similarity	0.8273	NPC207689
Intermediate Similarity	0.8269	NPC176845
Intermediate Similarity	0.8269	NPC477813
Intermediate Similarity	0.8269	NPC197386
Intermediate Similarity	0.8269	NPC222011
Intermediate Similarity	0.8257	NPC475941
Intermediate Similarity	0.8257	NPC474901
Intermediate Similarity	0.8252	NPC471039
Intermediate Similarity	0.8252	NPC249954
Intermediate Similarity	0.8252	NPC173272
Intermediate Similarity	0.8252	NPC95565
Intermediate Similarity	0.8252	NPC192428
Intermediate Similarity	0.8252	NPC471153
Intermediate Similarity	0.8246	NPC472933
Intermediate Similarity	0.8241	NPC472925
Intermediate Similarity	0.8241	NPC83744
Intermediate Similarity	0.8235	NPC169751
Intermediate Similarity	0.8235	NPC272635
Intermediate Similarity	0.8235	NPC245972
Intermediate Similarity	0.8235	NPC196485
Intermediate Similarity	0.823	NPC243065
Intermediate Similarity	0.823	NPC476965
Intermediate Similarity	0.823	NPC470959
Intermediate Similarity	0.8224	NPC96268
Intermediate Similarity	0.8224	NPC255309
Intermediate Similarity	0.8224	NPC2436
Intermediate Similarity	0.8224	NPC216245
Intermediate Similarity	0.8224	NPC472228
Intermediate Similarity	0.8224	NPC472227
Intermediate Similarity	0.8224	NPC149124
Intermediate Similarity	0.8224	NPC75531
Intermediate Similarity	0.8224	NPC471293
Intermediate Similarity	0.8224	NPC135854
Intermediate Similarity	0.8224	NPC470251
Intermediate Similarity	0.822	NPC470882
Intermediate Similarity	0.822	NPC473253
Intermediate Similarity	0.822	NPC473265
Intermediate Similarity	0.8218	NPC23434
Intermediate Similarity	0.8218	NPC272746
Intermediate Similarity	0.8218	NPC218301
Intermediate Similarity	0.8214	NPC470953
Intermediate Similarity	0.8214	NPC473798
Intermediate Similarity	0.8208	NPC477915
Intermediate Similarity	0.8208	NPC473424
Intermediate Similarity	0.8208	NPC204450
Intermediate Similarity	0.8208	NPC185530
Intermediate Similarity	0.8208	NPC195290
Intermediate Similarity	0.8208	NPC473163
Intermediate Similarity	0.82	NPC31985
Intermediate Similarity	0.82	NPC86319
Intermediate Similarity	0.82	NPC1015
Intermediate Similarity	0.82	NPC477943
Intermediate Similarity	0.82	NPC275740
Intermediate Similarity	0.82	NPC76879
Intermediate Similarity	0.82	NPC474245
Intermediate Similarity	0.8198	NPC475970

Drug Structure

NPD6899 OpenBabel08211710072D 35 38 0 0 1 0 0 0 0 0999 V2000 4.3726 2.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 3.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 1.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 -3.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 -2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0859 -1.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 -1.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 -1.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 -3.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 1.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 -2.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0861 -2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6961 -1.9566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8482 -1.4674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5434 -0.4887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 2.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 -1.4670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7187 2.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 -1.9562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8479 -0.4892 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 5.9649 -3.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7277 1.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 3.4965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 2.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 0.9789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 0.1862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 25 1 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 25 1 0 0 0 0 17 28 2 0 0 0 0 18 7 1 1 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 26 1 6 0 0 0 20 23 1 0 0 0 0 20 29 1 6 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 22 33 1 0 0 0 0 23 25 1 6 0 0 0 25 4 1 6 0 0 0 26 27 1 1 0 0 0 27 21 1 6 0 0 0 27 32 1 0 0 0 0 29 34 1 0 0 0 0 32 35 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	458.27
ALogP	1.1025
MLogP	3.77
XLogP	3.268
HDA	6
HBD	2
Rotatable Bonds	13
TPSA	100.9
RO5 Violation	0