NPASS drugs

Drug Information

Drug ID:	NPD5696
Drug Name:	Cortisone Acetate
Molecular Formula:	C23H30O6
Canonical SMILES:	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
Standard InCHIKey:	ITRJWOMZKQRYTA-RFZYENFJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5696

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	141
0.1-0.2	791
0.2-0.3	3349
0.3-0.4	8161
0.4-0.5	7791
0.5-0.6	4151
0.6-0.7	4554
0.7-0.8	1844
0.8-0.85	98
0.85-0.9	9
0.9-0.95	1
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	0.9239	NPC233118
High Similarity	0.8913	NPC326627
High Similarity	0.8913	NPC310010
High Similarity	0.8913	NPC305039
High Similarity	0.8713	NPC44063
High Similarity	0.8571	NPC144258
High Similarity	0.8558	NPC43775
High Similarity	0.8544	NPC2766
High Similarity	0.8526	NPC154101
High Similarity	0.85	NPC22388
Intermediate Similarity	0.8478	NPC323765
Intermediate Similarity	0.8454	NPC469599
Intermediate Similarity	0.8431	NPC196528
Intermediate Similarity	0.8387	NPC195640
Intermediate Similarity	0.837	NPC237712
Intermediate Similarity	0.8365	NPC304495
Intermediate Similarity	0.8352	NPC193347
Intermediate Similarity	0.8333	NPC235889
Intermediate Similarity	0.8333	NPC137657
Intermediate Similarity	0.8316	NPC476733
Intermediate Similarity	0.8316	NPC215029
Intermediate Similarity	0.8316	NPC474570
Intermediate Similarity	0.8316	NPC477943
Intermediate Similarity	0.8302	NPC100267
Intermediate Similarity	0.8302	NPC475524
Intermediate Similarity	0.8298	NPC136948
Intermediate Similarity	0.8283	NPC57416
Intermediate Similarity	0.8283	NPC475894
Intermediate Similarity	0.8283	NPC18509
Intermediate Similarity	0.8283	NPC107243
Intermediate Similarity	0.8252	NPC181265
Intermediate Similarity	0.8218	NPC124211
Intermediate Similarity	0.8211	NPC28227
Intermediate Similarity	0.8208	NPC231589
Intermediate Similarity	0.8208	NPC118860
Intermediate Similarity	0.8208	NPC214797
Intermediate Similarity	0.8191	NPC327115
Intermediate Similarity	0.819	NPC258543
Intermediate Similarity	0.819	NPC241927
Intermediate Similarity	0.8182	NPC125622
Intermediate Similarity	0.8182	NPC322063
Intermediate Similarity	0.8182	NPC49371
Intermediate Similarity	0.8173	NPC220974
Intermediate Similarity	0.8173	NPC185
Intermediate Similarity	0.8172	NPC58841
Intermediate Similarity	0.8172	NPC161423
Intermediate Similarity	0.8172	NPC227064
Intermediate Similarity	0.8172	NPC329043
Intermediate Similarity	0.8172	NPC321187
Intermediate Similarity	0.8163	NPC124207
Intermediate Similarity	0.8152	NPC320514
Intermediate Similarity	0.8144	NPC150383
Intermediate Similarity	0.8137	NPC53222
Intermediate Similarity	0.8137	NPC87351
Intermediate Similarity	0.8137	NPC308351
Intermediate Similarity	0.8137	NPC271266
Intermediate Similarity	0.8137	NPC473928
Intermediate Similarity	0.8131	NPC221144
Intermediate Similarity	0.8131	NPC264634
Intermediate Similarity	0.8131	NPC170487
Intermediate Similarity	0.8131	NPC147180
Intermediate Similarity	0.8125	NPC76879
Intermediate Similarity	0.8125	NPC262043
Intermediate Similarity	0.8125	NPC54689
Intermediate Similarity	0.8119	NPC144956
Intermediate Similarity	0.8119	NPC474720
Intermediate Similarity	0.8105	NPC167877
Intermediate Similarity	0.8105	NPC96496
Intermediate Similarity	0.81	NPC43747
Intermediate Similarity	0.8095	NPC472825
Intermediate Similarity	0.8085	NPC474218
Intermediate Similarity	0.8085	NPC123319
Intermediate Similarity	0.8085	NPC11711
Intermediate Similarity	0.8085	NPC470223
Intermediate Similarity	0.8085	NPC94531
Intermediate Similarity	0.8085	NPC474680
Intermediate Similarity	0.8085	NPC29447
Intermediate Similarity	0.8085	NPC311702
Intermediate Similarity	0.8081	NPC241156
Intermediate Similarity	0.8073	NPC148458
Intermediate Similarity	0.8065	NPC477852
Intermediate Similarity	0.8061	NPC152897
Intermediate Similarity	0.8061	NPC109414
Intermediate Similarity	0.8061	NPC470375
Intermediate Similarity	0.8061	NPC66429
Intermediate Similarity	0.8061	NPC470376
Intermediate Similarity	0.8061	NPC243866
Intermediate Similarity	0.8058	NPC33973
Intermediate Similarity	0.8058	NPC70967
Intermediate Similarity	0.8058	NPC311612
Intermediate Similarity	0.8043	NPC477372
Intermediate Similarity	0.8043	NPC147066
Intermediate Similarity	0.8041	NPC471896
Intermediate Similarity	0.8041	NPC171441
Intermediate Similarity	0.8039	NPC477053
Intermediate Similarity	0.8039	NPC99411
Intermediate Similarity	0.8039	NPC474327
Intermediate Similarity	0.8039	NPC477051
Intermediate Similarity	0.8039	NPC477052
Intermediate Similarity	0.8036	NPC470921
Intermediate Similarity	0.8021	NPC294480
Intermediate Similarity	0.802	NPC147954
Intermediate Similarity	0.8	NPC239273
Intermediate Similarity	0.8	NPC155676
Intermediate Similarity	0.8	NPC472941
Intermediate Similarity	0.8	NPC456
Intermediate Similarity	0.8	NPC475294
Intermediate Similarity	0.8	NPC471854
Intermediate Similarity	0.7981	NPC2436
Intermediate Similarity	0.7981	NPC13385
Intermediate Similarity	0.7981	NPC135854
Intermediate Similarity	0.7981	NPC470251
Intermediate Similarity	0.7981	NPC216245
Intermediate Similarity	0.798	NPC159410
Intermediate Similarity	0.798	NPC56525
Intermediate Similarity	0.798	NPC294266
Intermediate Similarity	0.7979	NPC85774
Intermediate Similarity	0.7979	NPC209882
Intermediate Similarity	0.7979	NPC320801
Intermediate Similarity	0.7979	NPC214043
Intermediate Similarity	0.7979	NPC82902
Intermediate Similarity	0.7963	NPC71348
Intermediate Similarity	0.7963	NPC280782
Intermediate Similarity	0.7961	NPC477054
Intermediate Similarity	0.7959	NPC185936
Intermediate Similarity	0.7959	NPC168027
Intermediate Similarity	0.7957	NPC133391
Intermediate Similarity	0.7946	NPC109973
Intermediate Similarity	0.7941	NPC218383
Intermediate Similarity	0.7941	NPC51370
Intermediate Similarity	0.7941	NPC167974
Intermediate Similarity	0.7941	NPC88198
Intermediate Similarity	0.7941	NPC287833
Intermediate Similarity	0.7938	NPC475921
Intermediate Similarity	0.7938	NPC31985
Intermediate Similarity	0.7938	NPC474704
Intermediate Similarity	0.7938	NPC1015
Intermediate Similarity	0.7938	NPC474245
Intermediate Similarity	0.7928	NPC311554
Intermediate Similarity	0.7928	NPC257457
Intermediate Similarity	0.7925	NPC470269
Intermediate Similarity	0.7921	NPC226986
Intermediate Similarity	0.7921	NPC121339
Intermediate Similarity	0.7921	NPC23680
Intermediate Similarity	0.7921	NPC216904
Intermediate Similarity	0.7917	NPC317590
Intermediate Similarity	0.7917	NPC472484
Intermediate Similarity	0.7917	NPC312215
Intermediate Similarity	0.7917	NPC472482
Intermediate Similarity	0.7917	NPC472481
Intermediate Similarity	0.7917	NPC90652
Intermediate Similarity	0.7909	NPC270958
Intermediate Similarity	0.7905	NPC470267
Intermediate Similarity	0.7905	NPC257353
Intermediate Similarity	0.7905	NPC472935
Intermediate Similarity	0.79	NPC171395
Intermediate Similarity	0.79	NPC184848
Intermediate Similarity	0.79	NPC69548
Intermediate Similarity	0.79	NPC263347
Intermediate Similarity	0.7895	NPC142649
Intermediate Similarity	0.7895	NPC6185
Intermediate Similarity	0.7895	NPC469948
Intermediate Similarity	0.7895	NPC473038
Intermediate Similarity	0.7895	NPC241512
Intermediate Similarity	0.789	NPC194100
Intermediate Similarity	0.789	NPC202889
Intermediate Similarity	0.789	NPC472929
Intermediate Similarity	0.7885	NPC275583
Intermediate Similarity	0.7885	NPC111323
Intermediate Similarity	0.7885	NPC140723
Intermediate Similarity	0.7885	NPC236390
Intermediate Similarity	0.7879	NPC476416
Intermediate Similarity	0.7879	NPC141497
Intermediate Similarity	0.7879	NPC170220
Intermediate Similarity	0.7879	NPC107674
Intermediate Similarity	0.7879	NPC474807
Intermediate Similarity	0.7879	NPC470224
Intermediate Similarity	0.7879	NPC25750
Intermediate Similarity	0.7872	NPC469561
Intermediate Similarity	0.7872	NPC271784
Intermediate Similarity	0.7872	NPC477373
Intermediate Similarity	0.7872	NPC168188
Intermediate Similarity	0.7872	NPC470015
Intermediate Similarity	0.7872	NPC105803
Intermediate Similarity	0.787	NPC207689
Intermediate Similarity	0.7857	NPC476369
Intermediate Similarity	0.7857	NPC175628
Intermediate Similarity	0.7857	NPC472933
Intermediate Similarity	0.7857	NPC320026
Intermediate Similarity	0.7857	NPC129913
Intermediate Similarity	0.7857	NPC111585
Intermediate Similarity	0.7857	NPC476437
Intermediate Similarity	0.7857	NPC148414
Intermediate Similarity	0.7849	NPC38350
Intermediate Similarity	0.7849	NPC201912
Intermediate Similarity	0.7849	NPC327002
Intermediate Similarity	0.7849	NPC278459
Intermediate Similarity	0.7843	NPC235464
Intermediate Similarity	0.7843	NPC166745
Intermediate Similarity	0.7843	NPC197386

Drug Structure

NPD5696 OpenBabel08211708292D 30 33 0 0 1 0 0 0 0 0999 V2000 2.7766 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 -0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 0.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0634 -1.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -1.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 -3.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 1.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 2.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 -2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 -2.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 -1.9480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8444 -1.4610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5321 -0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 -1.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3766 -1.9475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8441 -0.4870 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 2.2545 3.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9385 -3.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 0.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 1.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 0.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.2273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 0.1854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 6 8 1 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 21 1 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 12 29 1 0 0 0 0 13 24 2 0 0 0 0 13 29 1 0 0 0 0 14 21 1 0 0 0 0 15 25 2 0 0 0 0 16 5 1 1 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 6 0 0 0 18 20 1 0 0 0 0 18 26 2 0 0 0 0 19 27 2 0 0 0 0 20 21 1 6 0 0 0 21 2 1 6 0 0 0 22 23 1 1 0 0 0 23 19 1 6 0 0 0 23 28 1 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB01380
ChEMBL	CHEMBL1650
IUPHAR/BPS
PharmaGKB	PA449130
KEGG Drug	D00973
PubChem CID
ChEBI	3897
CAS Number	50-04-4

Drug Properties

Molecular Weight	402.20
ALogP	-0.6336
MLogP	3.33
XLogP	0.451
HDA	6
HBD	1
Rotatable Bonds	8
TPSA	97.74
RO5 Violation	0