NPASS drugs

Drug Information

Drug ID:	NPD6650
Drug Name:	Methylprednisolone Hemisuccinate
Molecular Formula:	C26H34O8
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]2C[C@@H](C2=CC(=O)C=C[C@]12C)C
Standard InCHI:	InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1
Standard InCHIKey:	IMBXEJJVJRTNOW-XYMSELFBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6650

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	170
0.1-0.2	831
0.2-0.3	2989
0.3-0.4	6005
0.4-0.5	9184
0.5-0.6	4491
0.6-0.7	4245
0.7-0.8	2629
0.8-0.85	295
0.85-0.9	46
0.9-0.95	4
0.95-1	1

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	0.9608	NPC44063
High Similarity	0.9423	NPC2766
High Similarity	0.9083	NPC270958
High Similarity	0.902	NPC144956
High Similarity	0.9	NPC471854
High Similarity	0.8981	NPC475524
High Similarity	0.8981	NPC100267
High Similarity	0.8981	NPC71348
High Similarity	0.8919	NPC118638
High Similarity	0.8919	NPC311554
High Similarity	0.8919	NPC257457
High Similarity	0.8899	NPC202889
High Similarity	0.8889	NPC43775
High Similarity	0.8857	NPC235889
High Similarity	0.8857	NPC137657
High Similarity	0.8824	NPC18509
High Similarity	0.8807	NPC170487
High Similarity	0.8774	NPC196528
High Similarity	0.8774	NPC181265
High Similarity	0.8739	NPC148458
High Similarity	0.8727	NPC52634
High Similarity	0.8716	NPC118860
High Similarity	0.8716	NPC231589
High Similarity	0.8716	NPC214797
High Similarity	0.8704	NPC241927
High Similarity	0.8704	NPC304495
High Similarity	0.8704	NPC258543
High Similarity	0.8692	NPC220974
High Similarity	0.8679	NPC29705
High Similarity	0.8667	NPC22388
High Similarity	0.8661	NPC239273
High Similarity	0.8636	NPC280782
High Similarity	0.8636	NPC221144
High Similarity	0.8636	NPC147180
High Similarity	0.8636	NPC264634
High Similarity	0.8624	NPC197428
High Similarity	0.8585	NPC33973
High Similarity	0.8585	NPC70967
High Similarity	0.8585	NPC311612
High Similarity	0.8571	NPC476240
High Similarity	0.8571	NPC476223
High Similarity	0.8571	NPC224720
High Similarity	0.8559	NPC962
High Similarity	0.8559	NPC250109
High Similarity	0.8532	NPC214644
High Similarity	0.8519	NPC475294
High Similarity	0.8519	NPC185
High Similarity	0.8505	NPC470251
High Similarity	0.8505	NPC2436
High Similarity	0.8505	NPC216245
High Similarity	0.8505	NPC135854
Intermediate Similarity	0.8491	NPC87351
Intermediate Similarity	0.8491	NPC308351
Intermediate Similarity	0.8491	NPC136289
Intermediate Similarity	0.8491	NPC473928
Intermediate Similarity	0.8491	NPC271266
Intermediate Similarity	0.8476	NPC476274
Intermediate Similarity	0.8462	NPC473255
Intermediate Similarity	0.8448	NPC222688
Intermediate Similarity	0.8447	NPC477437
Intermediate Similarity	0.8447	NPC469599
Intermediate Similarity	0.8447	NPC477438
Intermediate Similarity	0.844	NPC94529
Intermediate Similarity	0.844	NPC470269
Intermediate Similarity	0.844	NPC295244
Intermediate Similarity	0.8435	NPC109973
Intermediate Similarity	0.8431	NPC470376
Intermediate Similarity	0.8431	NPC470375
Intermediate Similarity	0.8426	NPC470267
Intermediate Similarity	0.8411	NPC140723
Intermediate Similarity	0.8411	NPC236390
Intermediate Similarity	0.8407	NPC266728
Intermediate Similarity	0.8407	NPC49492
Intermediate Similarity	0.8396	NPC477051
Intermediate Similarity	0.8396	NPC124211
Intermediate Similarity	0.8396	NPC81530
Intermediate Similarity	0.8396	NPC477052
Intermediate Similarity	0.8396	NPC477053
Intermediate Similarity	0.8393	NPC194100
Intermediate Similarity	0.8393	NPC472929
Intermediate Similarity	0.8381	NPC114274
Intermediate Similarity	0.8381	NPC477854
Intermediate Similarity	0.8365	NPC192428
Intermediate Similarity	0.8365	NPC49371
Intermediate Similarity	0.8365	NPC96859
Intermediate Similarity	0.8365	NPC95565
Intermediate Similarity	0.8365	NPC328162
Intermediate Similarity	0.8365	NPC305483
Intermediate Similarity	0.8364	NPC41405
Intermediate Similarity	0.835	NPC477439
Intermediate Similarity	0.8349	NPC201908
Intermediate Similarity	0.8349	NPC176949
Intermediate Similarity	0.8348	NPC61520
Intermediate Similarity	0.8348	NPC472933
Intermediate Similarity	0.8333	NPC185936
Intermediate Similarity	0.8333	NPC243065
Intermediate Similarity	0.8333	NPC154101
Intermediate Similarity	0.8333	NPC168027
Intermediate Similarity	0.8333	NPC472934
Intermediate Similarity	0.8319	NPC473265
Intermediate Similarity	0.8319	NPC470882
Intermediate Similarity	0.8319	NPC473798
Intermediate Similarity	0.8318	NPC308726
Intermediate Similarity	0.8318	NPC477054
Intermediate Similarity	0.8318	NPC119601
Intermediate Similarity	0.8318	NPC195290
Intermediate Similarity	0.8318	NPC204450
Intermediate Similarity	0.8318	NPC53222
Intermediate Similarity	0.8302	NPC474720
Intermediate Similarity	0.8302	NPC88198
Intermediate Similarity	0.8302	NPC157787
Intermediate Similarity	0.8288	NPC235077
Intermediate Similarity	0.8286	NPC226986
Intermediate Similarity	0.8286	NPC57416
Intermediate Similarity	0.8286	NPC107243
Intermediate Similarity	0.8286	NPC23680
Intermediate Similarity	0.8286	NPC108078
Intermediate Similarity	0.8273	NPC469844
Intermediate Similarity	0.8269	NPC470016
Intermediate Similarity	0.8269	NPC69548
Intermediate Similarity	0.8269	NPC184848
Intermediate Similarity	0.8269	NPC317586
Intermediate Similarity	0.8261	NPC329736
Intermediate Similarity	0.8257	NPC257353
Intermediate Similarity	0.8257	NPC278628
Intermediate Similarity	0.8257	NPC475494
Intermediate Similarity	0.8257	NPC50535
Intermediate Similarity	0.8257	NPC231530
Intermediate Similarity	0.8257	NPC60681
Intermediate Similarity	0.8257	NPC475571
Intermediate Similarity	0.8257	NPC265127
Intermediate Similarity	0.8252	NPC109414
Intermediate Similarity	0.8252	NPC170220
Intermediate Similarity	0.8252	NPC294263
Intermediate Similarity	0.8252	NPC477435
Intermediate Similarity	0.8252	NPC141497
Intermediate Similarity	0.8252	NPC477436
Intermediate Similarity	0.8252	NPC107674
Intermediate Similarity	0.8246	NPC96312
Intermediate Similarity	0.8246	NPC328374
Intermediate Similarity	0.8246	NPC251236
Intermediate Similarity	0.8246	NPC298278
Intermediate Similarity	0.8246	NPC40632
Intermediate Similarity	0.8241	NPC111323
Intermediate Similarity	0.8241	NPC191892
Intermediate Similarity	0.8241	NPC117185
Intermediate Similarity	0.8241	NPC36321
Intermediate Similarity	0.8241	NPC264048
Intermediate Similarity	0.823	NPC472926
Intermediate Similarity	0.823	NPC198539
Intermediate Similarity	0.823	NPC73300
Intermediate Similarity	0.823	NPC108721
Intermediate Similarity	0.8224	NPC474327
Intermediate Similarity	0.8224	NPC163372
Intermediate Similarity	0.8224	NPC302537
Intermediate Similarity	0.8214	NPC207689
Intermediate Similarity	0.8214	NPC470281
Intermediate Similarity	0.8208	NPC176845
Intermediate Similarity	0.8208	NPC477813
Intermediate Similarity	0.8205	NPC470921
Intermediate Similarity	0.8198	NPC475941
Intermediate Similarity	0.8198	NPC474901
Intermediate Similarity	0.8198	NPC470257
Intermediate Similarity	0.8197	NPC471855
Intermediate Similarity	0.819	NPC473203
Intermediate Similarity	0.819	NPC477853
Intermediate Similarity	0.8182	NPC86852
Intermediate Similarity	0.8182	NPC221414
Intermediate Similarity	0.8182	NPC470880
Intermediate Similarity	0.8182	NPC58370
Intermediate Similarity	0.8182	NPC251824
Intermediate Similarity	0.8182	NPC43285
Intermediate Similarity	0.8182	NPC83744
Intermediate Similarity	0.8182	NPC165873
Intermediate Similarity	0.8174	NPC472927
Intermediate Similarity	0.8174	NPC470959
Intermediate Similarity	0.8174	NPC476965
Intermediate Similarity	0.8173	NPC166906
Intermediate Similarity	0.8173	NPC111015
Intermediate Similarity	0.8173	NPC159410
Intermediate Similarity	0.8167	NPC473253
Intermediate Similarity	0.8165	NPC471293
Intermediate Similarity	0.8165	NPC472228
Intermediate Similarity	0.8165	NPC255309
Intermediate Similarity	0.8165	NPC28656
Intermediate Similarity	0.8165	NPC472227
Intermediate Similarity	0.8165	NPC96268
Intermediate Similarity	0.8165	NPC47281
Intermediate Similarity	0.8155	NPC110657
Intermediate Similarity	0.8155	NPC86266
Intermediate Similarity	0.8155	NPC297265
Intermediate Similarity	0.8155	NPC23434
Intermediate Similarity	0.8155	NPC212301
Intermediate Similarity	0.8148	NPC56498
Intermediate Similarity	0.8148	NPC477915
Intermediate Similarity	0.8142	NPC152117
Intermediate Similarity	0.8142	NPC234042
Intermediate Similarity	0.8142	NPC90769
Intermediate Similarity	0.8142	NPC207251
Intermediate Similarity	0.8142	NPC475970

Drug Structure

NPD6650 OpenBabel08211710072D 37 40 0 0 1 0 0 0 0 0999 V2000 2.5450 -4.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 -0.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 3.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 2.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 -1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 -1.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2394 -1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 -2.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 -3.4253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0871 -2.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 -1.9570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8483 -1.4677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3925 -2.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 -0.4888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 2.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 -1.4672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3922 -1.9565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8481 -0.4893 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 5.9660 -3.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 1.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 3.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 1.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 3.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 0.4888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 2.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3908 0.9791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 1.6805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7772 0.1863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 24 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 12 25 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 1 1 1 0 0 0 14 18 1 0 0 0 0 15 27 2 0 0 0 0 16 10 1 1 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 25 1 6 0 0 0 18 24 1 0 0 0 0 19 23 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 32 2 0 0 0 0 22 34 1 0 0 0 0 23 24 1 6 0 0 0 24 2 1 6 0 0 0 25 26 1 1 0 0 0 26 20 1 6 0 0 0 26 33 1 0 0 0 0 28 35 1 0 0 0 0 31 36 1 0 0 0 0 33 37 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	474.23
ALogP	-0.7809
MLogP	3.44
XLogP	1.206
HDA	8
HBD	3
Rotatable Bonds	13
TPSA	138.2
RO5 Violation	0