NPASS drugs

Drug Information

Drug ID:	NPD6882
Drug Name:	Prednicarbate
Molecular Formula:	C27H36O8
Canonical SMILES:	CCOC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC
Standard InCHI:	InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1
Standard InCHIKey:	FNPXMHRZILFCKX-KAJVQRHHSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6882

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	861
0.2-0.3	2965
0.3-0.4	5959
0.4-0.5	9366
0.5-0.6	4383
0.6-0.7	3983
0.7-0.8	2996
0.8-0.85	185
0.85-0.9	20
0.9-0.95	1
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	0.9515	NPC44063
High Similarity	0.9333	NPC2766
High Similarity	0.8932	NPC144956
High Similarity	0.8829	NPC270958
High Similarity	0.8774	NPC235889
High Similarity	0.875	NPC471854
High Similarity	0.8738	NPC18509
High Similarity	0.8727	NPC475524
High Similarity	0.8727	NPC100267
High Similarity	0.8727	NPC71348
High Similarity	0.8692	NPC181265
High Similarity	0.8673	NPC257457
High Similarity	0.8673	NPC118638
High Similarity	0.8673	NPC311554
High Similarity	0.8649	NPC202889
High Similarity	0.8636	NPC43775
High Similarity	0.8598	NPC137657
High Similarity	0.8585	NPC22388
High Similarity	0.8559	NPC170487
High Similarity	0.8545	NPC197428
High Similarity	0.8534	NPC313528
High Similarity	0.8519	NPC196528
Intermediate Similarity	0.8496	NPC148458
Intermediate Similarity	0.8468	NPC118860
Intermediate Similarity	0.8468	NPC231589
Intermediate Similarity	0.8468	NPC214797
Intermediate Similarity	0.8455	NPC258543
Intermediate Similarity	0.8455	NPC304495
Intermediate Similarity	0.8455	NPC241927
Intermediate Similarity	0.844	NPC475294
Intermediate Similarity	0.843	NPC471855
Intermediate Similarity	0.8426	NPC472228
Intermediate Similarity	0.8426	NPC29705
Intermediate Similarity	0.8426	NPC472227
Intermediate Similarity	0.8421	NPC239273
Intermediate Similarity	0.8411	NPC308351
Intermediate Similarity	0.8411	NPC473928
Intermediate Similarity	0.8411	NPC271266
Intermediate Similarity	0.8393	NPC264634
Intermediate Similarity	0.8393	NPC280782
Intermediate Similarity	0.8393	NPC147180
Intermediate Similarity	0.8393	NPC221144
Intermediate Similarity	0.8365	NPC477437
Intermediate Similarity	0.8365	NPC477438
Intermediate Similarity	0.8364	NPC94529
Intermediate Similarity	0.8364	NPC469844
Intermediate Similarity	0.8333	NPC311612
Intermediate Similarity	0.8333	NPC152199
Intermediate Similarity	0.8333	NPC235539
Intermediate Similarity	0.8333	NPC134869
Intermediate Similarity	0.8319	NPC962
Intermediate Similarity	0.8319	NPC194100
Intermediate Similarity	0.8319	NPC250109
Intermediate Similarity	0.8319	NPC52634
Intermediate Similarity	0.8319	NPC255017
Intermediate Similarity	0.8318	NPC224720
Intermediate Similarity	0.8318	NPC476223
Intermediate Similarity	0.8318	NPC476240
Intermediate Similarity	0.8302	NPC114274
Intermediate Similarity	0.8302	NPC477854
Intermediate Similarity	0.8288	NPC214644
Intermediate Similarity	0.8288	NPC41405
Intermediate Similarity	0.8286	NPC305483
Intermediate Similarity	0.8286	NPC96859
Intermediate Similarity	0.8286	NPC328162
Intermediate Similarity	0.8276	NPC319570
Intermediate Similarity	0.8273	NPC185
Intermediate Similarity	0.8273	NPC220974
Intermediate Similarity	0.8269	NPC477439
Intermediate Similarity	0.8264	NPC471407
Intermediate Similarity	0.8252	NPC185936
Intermediate Similarity	0.8252	NPC168027
Intermediate Similarity	0.8246	NPC18547
Intermediate Similarity	0.8246	NPC471398
Intermediate Similarity	0.8246	NPC474906
Intermediate Similarity	0.8241	NPC119601
Intermediate Similarity	0.8241	NPC136289
Intermediate Similarity	0.8241	NPC87351
Intermediate Similarity	0.8241	NPC308726
Intermediate Similarity	0.8235	NPC473255
Intermediate Similarity	0.8235	NPC475194
Intermediate Similarity	0.8224	NPC476274
Intermediate Similarity	0.822	NPC222688
Intermediate Similarity	0.8214	NPC163314
Intermediate Similarity	0.8214	NPC235077
Intermediate Similarity	0.8208	NPC108078
Intermediate Similarity	0.8205	NPC471406
Intermediate Similarity	0.8205	NPC241192
Intermediate Similarity	0.8205	NPC109973
Intermediate Similarity	0.8198	NPC470269
Intermediate Similarity	0.819	NPC469599
Intermediate Similarity	0.819	NPC317586
Intermediate Similarity	0.819	NPC297179
Intermediate Similarity	0.819	NPC470016
Intermediate Similarity	0.8182	NPC231530
Intermediate Similarity	0.8182	NPC473888
Intermediate Similarity	0.8182	NPC278628
Intermediate Similarity	0.8182	NPC265127
Intermediate Similarity	0.8182	NPC470267
Intermediate Similarity	0.8182	NPC475571
Intermediate Similarity	0.8174	NPC266728
Intermediate Similarity	0.8174	NPC49492
Intermediate Similarity	0.8173	NPC109414
Intermediate Similarity	0.8173	NPC477435
Intermediate Similarity	0.8173	NPC470376
Intermediate Similarity	0.8173	NPC470375
Intermediate Similarity	0.8173	NPC477436
Intermediate Similarity	0.8165	NPC70967
Intermediate Similarity	0.8165	NPC33973
Intermediate Similarity	0.8165	NPC140723
Intermediate Similarity	0.8158	NPC472926
Intermediate Similarity	0.8158	NPC178981
Intermediate Similarity	0.8158	NPC471627
Intermediate Similarity	0.8158	NPC260665
Intermediate Similarity	0.8158	NPC471173
Intermediate Similarity	0.8148	NPC302537
Intermediate Similarity	0.8148	NPC477051
Intermediate Similarity	0.8148	NPC163372
Intermediate Similarity	0.8148	NPC477053
Intermediate Similarity	0.8148	NPC477052
Intermediate Similarity	0.8148	NPC81530
Intermediate Similarity	0.8136	NPC42675
Intermediate Similarity	0.812	NPC61520
Intermediate Similarity	0.812	NPC161065
Intermediate Similarity	0.812	NPC472933
Intermediate Similarity	0.8113	NPC477853
Intermediate Similarity	0.8113	NPC49371
Intermediate Similarity	0.8099	NPC473265
Intermediate Similarity	0.8099	NPC470882
Intermediate Similarity	0.8095	NPC166906
Intermediate Similarity	0.8095	NPC111015
Intermediate Similarity	0.8091	NPC470251
Intermediate Similarity	0.8091	NPC135854
Intermediate Similarity	0.8091	NPC2436
Intermediate Similarity	0.8091	NPC216245
Intermediate Similarity	0.8087	NPC473798
Intermediate Similarity	0.8083	NPC241456
Intermediate Similarity	0.8083	NPC32868
Intermediate Similarity	0.8077	NPC154101
Intermediate Similarity	0.8073	NPC477054
Intermediate Similarity	0.807	NPC11252
Intermediate Similarity	0.807	NPC234042
Intermediate Similarity	0.807	NPC289312
Intermediate Similarity	0.807	NPC152117
Intermediate Similarity	0.807	NPC90769
Intermediate Similarity	0.8067	NPC28532
Intermediate Similarity	0.8058	NPC474704
Intermediate Similarity	0.8058	NPC310010
Intermediate Similarity	0.8058	NPC475921
Intermediate Similarity	0.8058	NPC305039
Intermediate Similarity	0.8058	NPC326627
Intermediate Similarity	0.8056	NPC83709
Intermediate Similarity	0.8056	NPC472972
Intermediate Similarity	0.8056	NPC474720
Intermediate Similarity	0.8056	NPC15390
Intermediate Similarity	0.8053	NPC5284
Intermediate Similarity	0.8051	NPC107338
Intermediate Similarity	0.8051	NPC109607
Intermediate Similarity	0.8049	NPC213634
Intermediate Similarity	0.8037	NPC57416
Intermediate Similarity	0.8037	NPC43747
Intermediate Similarity	0.8037	NPC107243
Intermediate Similarity	0.8037	NPC473456
Intermediate Similarity	0.8036	NPC472825
Intermediate Similarity	0.8036	NPC295244
Intermediate Similarity	0.8036	NPC177064
Intermediate Similarity	0.8036	NPC258323
Intermediate Similarity	0.8034	NPC329736
Intermediate Similarity	0.8033	NPC168899
Intermediate Similarity	0.8033	NPC293623
Intermediate Similarity	0.8033	NPC311534
Intermediate Similarity	0.8033	NPC69273
Intermediate Similarity	0.8019	NPC184848
Intermediate Similarity	0.8019	NPC69548
Intermediate Similarity	0.8018	NPC60681
Intermediate Similarity	0.8018	NPC50535
Intermediate Similarity	0.8018	NPC257353
Intermediate Similarity	0.8018	NPC470309
Intermediate Similarity	0.8017	NPC328374
Intermediate Similarity	0.8017	NPC302471
Intermediate Similarity	0.8017	NPC174367
Intermediate Similarity	0.8017	NPC96312
Intermediate Similarity	0.8017	NPC251236
Intermediate Similarity	0.8017	NPC47113
Intermediate Similarity	0.8017	NPC298278
Intermediate Similarity	0.8017	NPC40632
Intermediate Similarity	0.8017	NPC93368
Intermediate Similarity	0.8	NPC473979
Intermediate Similarity	0.8	NPC117185
Intermediate Similarity	0.8	NPC472929
Intermediate Similarity	0.8	NPC236390
Intermediate Similarity	0.8	NPC73300
Intermediate Similarity	0.8	NPC264048
Intermediate Similarity	0.8	NPC112009
Intermediate Similarity	0.8	NPC79117
Intermediate Similarity	0.8	NPC179208
Intermediate Similarity	0.8	NPC198539
Intermediate Similarity	0.8	NPC238005
Intermediate Similarity	0.8	NPC470839
Intermediate Similarity	0.8	NPC108721

Drug Structure

NPD6882 OpenBabel08211710072D 36 39 0 0 1 0 0 0 0 0999 V2000 3.7208 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 -0.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 -0.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 1.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9115 -1.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5457 -3.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 -2.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 -1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -1.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2415 -3.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -2.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 -2.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -1.9577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8486 -1.4683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5448 -0.4890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 2.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 -1.4678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7779 0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3935 -1.9573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8484 -0.4895 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 5.9682 -3.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3924 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 1.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 3.4985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 0.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1326 2.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 0.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 0.9795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 26 1 0 0 0 0 5 22 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 15 21 1 0 0 0 0 15 34 1 0 0 0 0 16 25 1 0 0 0 0 17 28 2 0 0 0 0 18 8 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 34 1 0 0 0 0 23 25 1 6 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 24 35 1 0 0 0 0 25 3 1 6 0 0 0 26 27 1 1 0 0 0 27 21 1 6 0 0 0 27 35 1 0 0 0 0 29 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001189
DrugBank	DB01130
ChEMBL	CHEMBL1200386
IUPHAR/BPS	7605
PharmaGKB	PA164749394
KEGG Drug
PubChem CID	6714002
ChEBI	135791
CAS Number	73771-04-7

Drug Properties

Molecular Weight	488.24
ALogP	0.8703
MLogP	3.55
XLogP	2.919
HDA	8
HBD	1
Rotatable Bonds	14
TPSA	116.2
RO5 Violation	0