NPASS drugs

Drug Information

Drug ID:	NPD6373
Drug Name:	Hydrocortisone Hemisuccinate
Molecular Formula:	C25H34O8
Canonical SMILES:	OC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1
Standard InCHIKey:	VWQWXZAWFPZJDA-CGVGKPPMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6373

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	161
0.1-0.2	873
0.2-0.3	3096
0.3-0.4	6233
0.4-0.5	9045
0.5-0.6	4288
0.6-0.7	4044
0.7-0.8	2764
0.8-0.85	322
0.85-0.9	60
0.9-0.95	4
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	NPC44063
High Similarity	0.9231	NPC2766
High Similarity	0.9057	NPC43775
High Similarity	0.9	NPC18509
High Similarity	0.8942	NPC196528
High Similarity	0.8899	NPC270958
High Similarity	0.8889	NPC202889
High Similarity	0.8889	NPC52634
High Similarity	0.8857	NPC220974
High Similarity	0.8846	NPC137657
High Similarity	0.8835	NPC22388
High Similarity	0.8824	NPC144956
High Similarity	0.8818	NPC471854
High Similarity	0.8796	NPC475524
High Similarity	0.8796	NPC100267
High Similarity	0.8796	NPC280782
High Similarity	0.8796	NPC71348
High Similarity	0.875	NPC33973
High Similarity	0.875	NPC70967
High Similarity	0.8739	NPC311554
High Similarity	0.8739	NPC257457
High Similarity	0.8739	NPC118638
High Similarity	0.8716	NPC962
High Similarity	0.8716	NPC250109
High Similarity	0.8692	NPC304495
High Similarity	0.8667	NPC235889
High Similarity	0.8667	NPC2436
High Similarity	0.8667	NPC216245
High Similarity	0.8667	NPC29705
High Similarity	0.8667	NPC470251
High Similarity	0.8667	NPC135854
High Similarity	0.8654	NPC473928
High Similarity	0.8624	NPC170487
High Similarity	0.8614	NPC477438
High Similarity	0.8614	NPC477437
High Similarity	0.8614	NPC469599
High Similarity	0.86	NPC470376
High Similarity	0.86	NPC470375
High Similarity	0.8598	NPC94529
High Similarity	0.8596	NPC222688
High Similarity	0.8585	NPC181265
High Similarity	0.8584	NPC109973
High Similarity	0.8571	NPC236390
High Similarity	0.8571	NPC140723
High Similarity	0.8559	NPC49492
High Similarity	0.8559	NPC148458
High Similarity	0.8559	NPC266728
High Similarity	0.8558	NPC124211
High Similarity	0.8545	NPC194100
High Similarity	0.8532	NPC214797
High Similarity	0.8532	NPC231589
High Similarity	0.8532	NPC118860
High Similarity	0.8529	NPC49371
High Similarity	0.8529	NPC305483
High Similarity	0.8529	NPC328162
High Similarity	0.8529	NPC96859
High Similarity	0.8529	NPC95565
High Similarity	0.8529	NPC192428
High Similarity	0.8519	NPC241927
High Similarity	0.8519	NPC258543
High Similarity	0.8515	NPC477439
High Similarity	0.85	NPC154101
High Similarity	0.85	NPC168027
High Similarity	0.85	NPC185936
Intermediate Similarity	0.8482	NPC239273
Intermediate Similarity	0.8476	NPC308726
Intermediate Similarity	0.8476	NPC119601
Intermediate Similarity	0.8476	NPC204450
Intermediate Similarity	0.8476	NPC53222
Intermediate Similarity	0.8476	NPC136289
Intermediate Similarity	0.8476	NPC195290
Intermediate Similarity	0.8468	NPC473798
Intermediate Similarity	0.8462	NPC476274
Intermediate Similarity	0.8462	NPC157787
Intermediate Similarity	0.8462	NPC88198
Intermediate Similarity	0.8455	NPC147180
Intermediate Similarity	0.8455	NPC221144
Intermediate Similarity	0.8455	NPC264634
Intermediate Similarity	0.8447	NPC23680
Intermediate Similarity	0.844	NPC197428
Intermediate Similarity	0.8431	NPC317586
Intermediate Similarity	0.8431	NPC184848
Intermediate Similarity	0.8431	NPC69548
Intermediate Similarity	0.8431	NPC470016
Intermediate Similarity	0.8426	NPC295244
Intermediate Similarity	0.8416	NPC141497
Intermediate Similarity	0.8416	NPC107674
Intermediate Similarity	0.8416	NPC477436
Intermediate Similarity	0.8416	NPC477435
Intermediate Similarity	0.8416	NPC109414
Intermediate Similarity	0.8416	NPC170220
Intermediate Similarity	0.8411	NPC475494
Intermediate Similarity	0.8411	NPC231530
Intermediate Similarity	0.8411	NPC475571
Intermediate Similarity	0.8411	NPC278628
Intermediate Similarity	0.8411	NPC60681
Intermediate Similarity	0.8411	NPC50535
Intermediate Similarity	0.8396	NPC191892
Intermediate Similarity	0.8396	NPC311612
Intermediate Similarity	0.8396	NPC117185
Intermediate Similarity	0.8396	NPC36321
Intermediate Similarity	0.8393	NPC251236
Intermediate Similarity	0.8393	NPC96312
Intermediate Similarity	0.8393	NPC40632
Intermediate Similarity	0.8393	NPC328374
Intermediate Similarity	0.8381	NPC476240
Intermediate Similarity	0.8381	NPC477053
Intermediate Similarity	0.8381	NPC224720
Intermediate Similarity	0.8381	NPC477051
Intermediate Similarity	0.8381	NPC302537
Intermediate Similarity	0.8381	NPC476223
Intermediate Similarity	0.8381	NPC163372
Intermediate Similarity	0.8381	NPC477052
Intermediate Similarity	0.8381	NPC474327
Intermediate Similarity	0.8381	NPC81530
Intermediate Similarity	0.8378	NPC472929
Intermediate Similarity	0.8378	NPC108721
Intermediate Similarity	0.8378	NPC73300
Intermediate Similarity	0.8365	NPC477813
Intermediate Similarity	0.8365	NPC176845
Intermediate Similarity	0.8365	NPC477854
Intermediate Similarity	0.8349	NPC214644
Intermediate Similarity	0.8348	NPC470921
Intermediate Similarity	0.8333	NPC166906
Intermediate Similarity	0.8333	NPC475294
Intermediate Similarity	0.8333	NPC251824
Intermediate Similarity	0.8333	NPC472933
Intermediate Similarity	0.8333	NPC201908
Intermediate Similarity	0.8333	NPC86852
Intermediate Similarity	0.8333	NPC176949
Intermediate Similarity	0.8333	NPC159410
Intermediate Similarity	0.8333	NPC111015
Intermediate Similarity	0.8333	NPC165873
Intermediate Similarity	0.8333	NPC185
Intermediate Similarity	0.8333	NPC83744
Intermediate Similarity	0.8319	NPC472934
Intermediate Similarity	0.8318	NPC472228
Intermediate Similarity	0.8318	NPC471293
Intermediate Similarity	0.8318	NPC28656
Intermediate Similarity	0.8318	NPC472227
Intermediate Similarity	0.8318	NPC47281
Intermediate Similarity	0.8317	NPC23434
Intermediate Similarity	0.8317	NPC86266
Intermediate Similarity	0.8317	NPC212301
Intermediate Similarity	0.8317	NPC297265
Intermediate Similarity	0.8317	NPC110657
Intermediate Similarity	0.8302	NPC56498
Intermediate Similarity	0.8302	NPC477915
Intermediate Similarity	0.8302	NPC87351
Intermediate Similarity	0.8302	NPC308351
Intermediate Similarity	0.8302	NPC477054
Intermediate Similarity	0.8302	NPC271266
Intermediate Similarity	0.83	NPC326627
Intermediate Similarity	0.83	NPC477943
Intermediate Similarity	0.83	NPC474704
Intermediate Similarity	0.83	NPC475921
Intermediate Similarity	0.83	NPC305039
Intermediate Similarity	0.83	NPC310010
Intermediate Similarity	0.8291	NPC473255
Intermediate Similarity	0.8288	NPC207251
Intermediate Similarity	0.8286	NPC472972
Intermediate Similarity	0.8286	NPC316964
Intermediate Similarity	0.8286	NPC474720
Intermediate Similarity	0.8286	NPC218383
Intermediate Similarity	0.8286	NPC154072
Intermediate Similarity	0.8286	NPC83709
Intermediate Similarity	0.8286	NPC205899
Intermediate Similarity	0.8286	NPC15390
Intermediate Similarity	0.8269	NPC57416
Intermediate Similarity	0.8269	NPC43747
Intermediate Similarity	0.8269	NPC226986
Intermediate Similarity	0.8269	NPC107243
Intermediate Similarity	0.8269	NPC216904
Intermediate Similarity	0.8257	NPC154608
Intermediate Similarity	0.8257	NPC192813
Intermediate Similarity	0.8257	NPC277017
Intermediate Similarity	0.8257	NPC329417
Intermediate Similarity	0.8257	NPC470269
Intermediate Similarity	0.8252	NPC162001
Intermediate Similarity	0.8252	NPC222845
Intermediate Similarity	0.8252	NPC255809
Intermediate Similarity	0.8252	NPC45324
Intermediate Similarity	0.8241	NPC50692
Intermediate Similarity	0.8241	NPC28791
Intermediate Similarity	0.8241	NPC152695
Intermediate Similarity	0.8241	NPC260268
Intermediate Similarity	0.8241	NPC470267
Intermediate Similarity	0.8241	NPC171137
Intermediate Similarity	0.8241	NPC265127
Intermediate Similarity	0.8241	NPC48733
Intermediate Similarity	0.8241	NPC319077
Intermediate Similarity	0.8241	NPC150531
Intermediate Similarity	0.8241	NPC97202
Intermediate Similarity	0.8241	NPC202167
Intermediate Similarity	0.8241	NPC296945
Intermediate Similarity	0.8241	NPC257353
Intermediate Similarity	0.8241	NPC476027
Intermediate Similarity	0.8241	NPC49958
Intermediate Similarity	0.8241	NPC214264
Intermediate Similarity	0.8241	NPC85829

Drug Structure

NPD6373 OpenBabel08211709092D 36 39 0 0 1 0 0 0 0 0999 V2000 -3.3929 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5448 -3.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 -2.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7214 2.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 1.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0882 -1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -1.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2406 -1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2406 -3.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 -2.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0882 -2.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 -1.9582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8483 -1.4685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5447 -0.4897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 1.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 2.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5447 -1.4685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3930 -1.9582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8482 -0.4897 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 -5.9673 -3.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 -0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7276 1.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 1.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 0.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 3.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 0.4892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 0.9786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9729 -0.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 0.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 23 1 0 0 0 0 10 25 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 14 23 1 0 0 0 0 15 26 2 0 0 0 0 16 4 1 6 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 24 1 1 0 0 0 18 22 1 0 0 0 0 18 27 1 1 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 31 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 1 0 0 0 23 1 1 1 0 0 0 24 25 1 6 0 0 0 25 19 1 1 0 0 0 25 32 1 0 0 0 0 27 34 1 0 0 0 0 30 35 1 0 0 0 0 32 36 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	462.23
ALogP	-0.9226
MLogP	3.33
XLogP	0.234
HDA	8
HBD	3
Rotatable Bonds	12
TPSA	138.2
RO5 Violation	0