NPASS drugs

Drug Information

Drug ID:	NPD6009
Drug Name:	Loteprednol Etabonate
Molecular Formula:	C24H31ClO7
Canonical SMILES:	ClCOC(=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)OC(=O)OCC
Standard InCHI:	InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1
Standard InCHIKey:	DMKSVUSAATWOCU-HROMYWEYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6009

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	175
0.1-0.2	933
0.2-0.3	3081
0.3-0.4	5835
0.4-0.5	9586
0.5-0.6	4756
0.6-0.7	4256
0.7-0.8	2188
0.8-0.85	75
0.85-0.9	5
0.9-0.95	0
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	0.8807	NPC44063
High Similarity	0.8718	NPC313528
High Similarity	0.8649	NPC2766
High Similarity	0.8522	NPC270958
High Similarity	0.8509	NPC194100
Intermediate Similarity	0.8435	NPC471398
Intermediate Similarity	0.8426	NPC144956
Intermediate Similarity	0.8421	NPC71348
Intermediate Similarity	0.8407	NPC197428
Intermediate Similarity	0.8376	NPC118638
Intermediate Similarity	0.8348	NPC202889
Intermediate Similarity	0.8333	NPC214797
Intermediate Similarity	0.8333	NPC118860
Intermediate Similarity	0.8333	NPC231589
Intermediate Similarity	0.8333	NPC114274
Intermediate Similarity	0.8306	NPC471855
Intermediate Similarity	0.8288	NPC29705
Intermediate Similarity	0.8273	NPC22388
Intermediate Similarity	0.8261	NPC170487
Intermediate Similarity	0.8246	NPC235077
Intermediate Similarity	0.8241	NPC18509
Intermediate Similarity	0.823	NPC94529
Intermediate Similarity	0.8211	NPC473888
Intermediate Similarity	0.8205	NPC152199
Intermediate Similarity	0.8205	NPC235539
Intermediate Similarity	0.8205	NPC134869
Intermediate Similarity	0.819	NPC471173
Intermediate Similarity	0.819	NPC178981
Intermediate Similarity	0.819	NPC250109
Intermediate Similarity	0.819	NPC255017
Intermediate Similarity	0.819	NPC962
Intermediate Similarity	0.819	NPC471627
Intermediate Similarity	0.8174	NPC201992
Intermediate Similarity	0.8165	NPC477854
Intermediate Similarity	0.8158	NPC241927
Intermediate Similarity	0.8158	NPC258543
Intermediate Similarity	0.8151	NPC161065
Intermediate Similarity	0.8151	NPC319570
Intermediate Similarity	0.8148	NPC477853
Intermediate Similarity	0.8145	NPC471407
Intermediate Similarity	0.8142	NPC3316
Intermediate Similarity	0.8142	NPC144854
Intermediate Similarity	0.8125	NPC235889
Intermediate Similarity	0.812	NPC474906
Intermediate Similarity	0.812	NPC243354
Intermediate Similarity	0.812	NPC18547
Intermediate Similarity	0.8115	NPC473255
Intermediate Similarity	0.8103	NPC152117
Intermediate Similarity	0.8103	NPC11252
Intermediate Similarity	0.8103	NPC289312
Intermediate Similarity	0.8103	NPC280782
Intermediate Similarity	0.8103	NPC234042
Intermediate Similarity	0.8091	NPC472972
Intermediate Similarity	0.8087	NPC163314
Intermediate Similarity	0.8083	NPC109973
Intermediate Similarity	0.8083	NPC471406
Intermediate Similarity	0.8083	NPC241192
Intermediate Similarity	0.8073	NPC108078
Intermediate Similarity	0.807	NPC192813
Intermediate Similarity	0.807	NPC154608
Intermediate Similarity	0.807	NPC277017
Intermediate Similarity	0.8067	NPC297179
Intermediate Similarity	0.8053	NPC96377
Intermediate Similarity	0.8053	NPC196528
Intermediate Similarity	0.8053	NPC181265
Intermediate Similarity	0.8053	NPC231530
Intermediate Similarity	0.8053	NPC278628
Intermediate Similarity	0.8051	NPC266728
Intermediate Similarity	0.8051	NPC302471
Intermediate Similarity	0.8051	NPC49492
Intermediate Similarity	0.8051	NPC190286
Intermediate Similarity	0.8047	NPC245017
Intermediate Similarity	0.8036	NPC140723
Intermediate Similarity	0.8034	NPC260665
Intermediate Similarity	0.8034	NPC51978
Intermediate Similarity	0.8017	NPC42675
Intermediate Similarity	0.8	NPC304495
Intermediate Similarity	0.8	NPC473203
Intermediate Similarity	0.8	NPC475041
Intermediate Similarity	0.8	NPC469488
Intermediate Similarity	0.7984	NPC470882
Intermediate Similarity	0.7984	NPC473265
Intermediate Similarity	0.7984	NPC287423
Intermediate Similarity	0.7984	NPC473253
Intermediate Similarity	0.7983	NPC471854
Intermediate Similarity	0.7983	NPC218970
Intermediate Similarity	0.7967	NPC475194
Intermediate Similarity	0.7966	NPC473798
Intermediate Similarity	0.7966	NPC477580
Intermediate Similarity	0.7965	NPC255309
Intermediate Similarity	0.7963	NPC111015
Intermediate Similarity	0.7951	NPC222688
Intermediate Similarity	0.7951	NPC28532
Intermediate Similarity	0.7949	NPC474516
Intermediate Similarity	0.7949	NPC205534
Intermediate Similarity	0.7944	NPC168027
Intermediate Similarity	0.7944	NPC185936
Intermediate Similarity	0.7937	NPC213634
Intermediate Similarity	0.7934	NPC107338
Intermediate Similarity	0.7934	NPC79579
Intermediate Similarity	0.7934	NPC109607
Intermediate Similarity	0.7931	NPC474567
Intermediate Similarity	0.7931	NPC5284
Intermediate Similarity	0.7931	NPC101450
Intermediate Similarity	0.7928	NPC218383
Intermediate Similarity	0.7928	NPC15390
Intermediate Similarity	0.792	NPC311534
Intermediate Similarity	0.792	NPC69273
Intermediate Similarity	0.792	NPC168899
Intermediate Similarity	0.792	NPC293623
Intermediate Similarity	0.7917	NPC257457
Intermediate Similarity	0.7917	NPC204552
Intermediate Similarity	0.7917	NPC153440
Intermediate Similarity	0.7917	NPC311554
Intermediate Similarity	0.7917	NPC188667
Intermediate Similarity	0.7913	NPC258323
Intermediate Similarity	0.7913	NPC293850
Intermediate Similarity	0.7913	NPC472825
Intermediate Similarity	0.7913	NPC470269
Intermediate Similarity	0.7903	NPC47113
Intermediate Similarity	0.7903	NPC174367
Intermediate Similarity	0.7903	NPC93368
Intermediate Similarity	0.7899	NPC251236
Intermediate Similarity	0.7899	NPC148458
Intermediate Similarity	0.7899	NPC328374
Intermediate Similarity	0.7899	NPC298278
Intermediate Similarity	0.7899	NPC96312
Intermediate Similarity	0.7899	NPC40632
Intermediate Similarity	0.7895	NPC102352
Intermediate Similarity	0.7895	NPC48733
Intermediate Similarity	0.7895	NPC202167
Intermediate Similarity	0.7895	NPC97202
Intermediate Similarity	0.7895	NPC470309
Intermediate Similarity	0.7895	NPC171137
Intermediate Similarity	0.7895	NPC152695
Intermediate Similarity	0.7895	NPC476027
Intermediate Similarity	0.7895	NPC296945
Intermediate Similarity	0.7895	NPC319077
Intermediate Similarity	0.7895	NPC85829
Intermediate Similarity	0.7895	NPC50692
Intermediate Similarity	0.7895	NPC214264
Intermediate Similarity	0.7895	NPC150531
Intermediate Similarity	0.7895	NPC49958
Intermediate Similarity	0.7895	NPC260268
Intermediate Similarity	0.7895	NPC475571
Intermediate Similarity	0.7895	NPC302607
Intermediate Similarity	0.7891	NPC296617
Intermediate Similarity	0.7886	NPC238005
Intermediate Similarity	0.7886	NPC473979
Intermediate Similarity	0.7886	NPC27363
Intermediate Similarity	0.7886	NPC1980
Intermediate Similarity	0.7886	NPC141196
Intermediate Similarity	0.7881	NPC320118
Intermediate Similarity	0.7881	NPC472926
Intermediate Similarity	0.7881	NPC317210
Intermediate Similarity	0.7881	NPC49451
Intermediate Similarity	0.7881	NPC194273
Intermediate Similarity	0.7881	NPC52634
Intermediate Similarity	0.7876	NPC191892
Intermediate Similarity	0.7876	NPC159442
Intermediate Similarity	0.7869	NPC202051
Intermediate Similarity	0.7869	NPC470921
Intermediate Similarity	0.7869	NPC46570
Intermediate Similarity	0.7863	NPC471243
Intermediate Similarity	0.7863	NPC207689
Intermediate Similarity	0.7863	NPC43775
Intermediate Similarity	0.7857	NPC470880
Intermediate Similarity	0.7851	NPC19028
Intermediate Similarity	0.7851	NPC476529
Intermediate Similarity	0.7851	NPC475775
Intermediate Similarity	0.7851	NPC9674
Intermediate Similarity	0.7851	NPC5292
Intermediate Similarity	0.7851	NPC268958
Intermediate Similarity	0.7845	NPC214644
Intermediate Similarity	0.7845	NPC41405
Intermediate Similarity	0.7845	NPC470257
Intermediate Similarity	0.7845	NPC27814
Intermediate Similarity	0.784	NPC152091
Intermediate Similarity	0.784	NPC42399
Intermediate Similarity	0.7833	NPC239273
Intermediate Similarity	0.7833	NPC309433
Intermediate Similarity	0.7826	NPC475294
Intermediate Similarity	0.7826	NPC472925
Intermediate Similarity	0.7826	NPC220229
Intermediate Similarity	0.7826	NPC475060
Intermediate Similarity	0.7826	NPC83744
Intermediate Similarity	0.7823	NPC470922
Intermediate Similarity	0.7823	NPC190846
Intermediate Similarity	0.7823	NPC32868
Intermediate Similarity	0.7823	NPC177820
Intermediate Similarity	0.7823	NPC30188
Intermediate Similarity	0.7823	NPC241456
Intermediate Similarity	0.7823	NPC277191
Intermediate Similarity	0.7818	NPC173272
Intermediate Similarity	0.7818	NPC305483
Intermediate Similarity	0.7818	NPC96859
Intermediate Similarity	0.7818	NPC49371
Intermediate Similarity	0.7818	NPC328162
Intermediate Similarity	0.7815	NPC178289
Intermediate Similarity	0.7815	NPC326542

Drug Structure

NPD6009 OpenBabel08211708292D 33 36 0 0 1 0 0 0 0 0999 V2000 -3.6323 -0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 -1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -3.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0796 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 -3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 2.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 -2.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0799 -2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 -1.9542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8471 -1.4656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5403 -0.4881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5405 -1.4652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0006 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 -1.9537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8468 -0.4886 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 -1.2504 3.2383 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9575 -3.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 1.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 0.8393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 1.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 0.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.9777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 23 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 7 9 2 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 22 1 0 0 0 0 10 24 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 23 1 0 0 0 0 13 25 1 0 0 0 0 13 31 1 0 0 0 0 14 22 1 0 0 0 0 15 26 2 0 0 0 0 16 6 1 1 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 23 1 6 0 0 0 18 19 1 0 0 0 0 18 27 1 6 0 0 0 19 22 1 6 0 0 0 20 28 2 0 0 0 0 20 31 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 21 32 1 0 0 0 0 22 2 1 6 0 0 0 23 24 1 1 0 0 0 24 20 1 6 0 0 0 24 32 1 0 0 0 0 27 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001045
DrugBank
ChEMBL
IUPHAR/BPS	7085
PharmaGKB
KEGG Drug
PubChem CID	444025
ChEBI
CAS Number

Drug Properties

Molecular Weight	466.18
ALogP	1.789
MLogP	3.22
XLogP	3.426
HDA	7
HBD	1
Rotatable Bonds	12
TPSA	99.13
RO5 Violation	0