NPASS drugs

Drug Information

Drug ID:	NPD5701
Drug Name:	Fludrocortisone Acetate
Molecular Formula:	C23H31FO6
Canonical SMILES:	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)CC[C@]12C)F
Standard InCHI:	InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
Standard InCHIKey:	SYWHXTATXSMDSB-GSLJADNHSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5701

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	152
0.1-0.2	848
0.2-0.3	3126
0.3-0.4	6435
0.4-0.5	9180
0.5-0.6	4276
0.6-0.7	4195
0.7-0.8	2426
0.8-0.85	230
0.85-0.9	18
0.9-0.95	2
0.95-1	2

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	0.98	NPC2766
High Similarity	0.96	NPC44063
High Similarity	0.9184	NPC18509
High Similarity	0.9	NPC144956
High Similarity	0.8868	NPC43775
High Similarity	0.8824	NPC22388
High Similarity	0.8704	NPC194100
High Similarity	0.8673	NPC185936
High Similarity	0.8673	NPC168027
High Similarity	0.8654	NPC137657
High Similarity	0.8654	NPC235889
High Similarity	0.8611	NPC71348
High Similarity	0.8598	NPC235077
High Similarity	0.8586	NPC109414
High Similarity	0.8585	NPC94529
High Similarity	0.8571	NPC196528
High Similarity	0.8571	NPC181265
High Similarity	0.8545	NPC270958
High Similarity	0.8532	NPC202889
High Similarity	0.8515	NPC96859
High Similarity	0.8515	NPC305483
High Similarity	0.8515	NPC328162
Intermediate Similarity	0.8491	NPC220974
Intermediate Similarity	0.8476	NPC29705
Intermediate Similarity	0.8469	NPC310010
Intermediate Similarity	0.8469	NPC326627
Intermediate Similarity	0.8468	NPC471854
Intermediate Similarity	0.8462	NPC119601
Intermediate Similarity	0.8462	NPC473928
Intermediate Similarity	0.8462	NPC308726
Intermediate Similarity	0.8447	NPC472972
Intermediate Similarity	0.844	NPC100267
Intermediate Similarity	0.844	NPC475524
Intermediate Similarity	0.844	NPC280782
Intermediate Similarity	0.8426	NPC197428
Intermediate Similarity	0.8421	NPC313528
Intermediate Similarity	0.8416	NPC477438
Intermediate Similarity	0.8416	NPC477437
Intermediate Similarity	0.8416	NPC317586
Intermediate Similarity	0.8416	NPC469599
Intermediate Similarity	0.8416	NPC470016
Intermediate Similarity	0.84	NPC470376
Intermediate Similarity	0.84	NPC477435
Intermediate Similarity	0.84	NPC470375
Intermediate Similarity	0.84	NPC477436
Intermediate Similarity	0.8396	NPC231530
Intermediate Similarity	0.8396	NPC278628
Intermediate Similarity	0.8393	NPC257457
Intermediate Similarity	0.8393	NPC311554
Intermediate Similarity	0.8393	NPC118638
Intermediate Similarity	0.8381	NPC140723
Intermediate Similarity	0.8367	NPC328539
Intermediate Similarity	0.8365	NPC81530
Intermediate Similarity	0.8365	NPC163372
Intermediate Similarity	0.8365	NPC302537
Intermediate Similarity	0.8364	NPC52634
Intermediate Similarity	0.8364	NPC962
Intermediate Similarity	0.8364	NPC250109
Intermediate Similarity	0.835	NPC477854
Intermediate Similarity	0.835	NPC114274
Intermediate Similarity	0.8349	NPC214797
Intermediate Similarity	0.8349	NPC118860
Intermediate Similarity	0.8349	NPC231589
Intermediate Similarity	0.8333	NPC49371
Intermediate Similarity	0.8333	NPC477853
Intermediate Similarity	0.8333	NPC304495
Intermediate Similarity	0.8333	NPC241927
Intermediate Similarity	0.8333	NPC258543
Intermediate Similarity	0.8333	NPC192428
Intermediate Similarity	0.8318	NPC475294
Intermediate Similarity	0.8317	NPC166906
Intermediate Similarity	0.8317	NPC477439
Intermediate Similarity	0.8317	NPC111015
Intermediate Similarity	0.83	NPC154101
Intermediate Similarity	0.8286	NPC136289
Intermediate Similarity	0.8286	NPC308351
Intermediate Similarity	0.8286	NPC271266
Intermediate Similarity	0.8283	NPC305039
Intermediate Similarity	0.8283	NPC475921
Intermediate Similarity	0.8283	NPC474704
Intermediate Similarity	0.8273	NPC170487
Intermediate Similarity	0.8269	NPC476274
Intermediate Similarity	0.8269	NPC83709
Intermediate Similarity	0.8269	NPC15390
Intermediate Similarity	0.8261	NPC222688
Intermediate Similarity	0.8252	NPC43747
Intermediate Similarity	0.8252	NPC69385
Intermediate Similarity	0.8246	NPC109973
Intermediate Similarity	0.8235	NPC184848
Intermediate Similarity	0.8235	NPC69548
Intermediate Similarity	0.8224	NPC265127
Intermediate Similarity	0.8224	NPC60681
Intermediate Similarity	0.8224	NPC475571
Intermediate Similarity	0.8218	NPC233118
Intermediate Similarity	0.8214	NPC266728
Intermediate Similarity	0.8214	NPC148458
Intermediate Similarity	0.8214	NPC49492
Intermediate Similarity	0.8208	NPC70967
Intermediate Similarity	0.8208	NPC191892
Intermediate Similarity	0.8208	NPC311612
Intermediate Similarity	0.8208	NPC33973
Intermediate Similarity	0.8208	NPC236390
Intermediate Similarity	0.82	NPC471896
Intermediate Similarity	0.819	NPC476240
Intermediate Similarity	0.819	NPC474327
Intermediate Similarity	0.819	NPC477051
Intermediate Similarity	0.819	NPC476223
Intermediate Similarity	0.819	NPC477052
Intermediate Similarity	0.819	NPC477053
Intermediate Similarity	0.819	NPC224720
Intermediate Similarity	0.8182	NPC207689
Intermediate Similarity	0.8174	NPC470921
Intermediate Similarity	0.8173	NPC176845
Intermediate Similarity	0.8173	NPC477813
Intermediate Similarity	0.8173	NPC222011
Intermediate Similarity	0.8165	NPC214644
Intermediate Similarity	0.8165	NPC41405
Intermediate Similarity	0.8163	NPC327115
Intermediate Similarity	0.8155	NPC95565
Intermediate Similarity	0.8155	NPC173272
Intermediate Similarity	0.8148	NPC185
Intermediate Similarity	0.8148	NPC3316
Intermediate Similarity	0.8148	NPC144854
Intermediate Similarity	0.8148	NPC83744
Intermediate Similarity	0.8142	NPC239273
Intermediate Similarity	0.8137	NPC196485
Intermediate Similarity	0.8137	NPC245972
Intermediate Similarity	0.8131	NPC2436
Intermediate Similarity	0.8131	NPC470251
Intermediate Similarity	0.8131	NPC472228
Intermediate Similarity	0.8131	NPC472227
Intermediate Similarity	0.8131	NPC135854
Intermediate Similarity	0.8131	NPC75531
Intermediate Similarity	0.8131	NPC216245
Intermediate Similarity	0.8131	NPC471293
Intermediate Similarity	0.8131	NPC149124
Intermediate Similarity	0.8125	NPC473798
Intermediate Similarity	0.8119	NPC23434
Intermediate Similarity	0.8113	NPC195290
Intermediate Similarity	0.8113	NPC477915
Intermediate Similarity	0.8113	NPC87351
Intermediate Similarity	0.8113	NPC477054
Intermediate Similarity	0.8113	NPC185530
Intermediate Similarity	0.8113	NPC204450
Intermediate Similarity	0.8108	NPC264634
Intermediate Similarity	0.8108	NPC207251
Intermediate Similarity	0.8108	NPC147180
Intermediate Similarity	0.8108	NPC221144
Intermediate Similarity	0.8108	NPC474516
Intermediate Similarity	0.81	NPC31985
Intermediate Similarity	0.81	NPC86319
Intermediate Similarity	0.81	NPC1015
Intermediate Similarity	0.81	NPC477943
Intermediate Similarity	0.81	NPC275740
Intermediate Similarity	0.81	NPC474245
Intermediate Similarity	0.81	NPC76879
Intermediate Similarity	0.8095	NPC474720
Intermediate Similarity	0.8095	NPC316964
Intermediate Similarity	0.8095	NPC88198
Intermediate Similarity	0.8095	NPC154072
Intermediate Similarity	0.8095	NPC218383
Intermediate Similarity	0.8081	NPC474684
Intermediate Similarity	0.8081	NPC142361
Intermediate Similarity	0.8077	NPC18319
Intermediate Similarity	0.8077	NPC23680
Intermediate Similarity	0.8077	NPC190554
Intermediate Similarity	0.8077	NPC226986
Intermediate Similarity	0.8077	NPC470834
Intermediate Similarity	0.8077	NPC108078
Intermediate Similarity	0.8077	NPC107243
Intermediate Similarity	0.8077	NPC57416
Intermediate Similarity	0.8073	NPC277017
Intermediate Similarity	0.8073	NPC329417
Intermediate Similarity	0.8073	NPC154608
Intermediate Similarity	0.8073	NPC192813
Intermediate Similarity	0.8073	NPC293850
Intermediate Similarity	0.8073	NPC472825
Intermediate Similarity	0.8073	NPC177064
Intermediate Similarity	0.8061	NPC323765
Intermediate Similarity	0.8058	NPC45324
Intermediate Similarity	0.8058	NPC162001
Intermediate Similarity	0.8058	NPC48330
Intermediate Similarity	0.8058	NPC222845
Intermediate Similarity	0.8058	NPC139570
Intermediate Similarity	0.8058	NPC279974
Intermediate Similarity	0.8058	NPC473170
Intermediate Similarity	0.8056	NPC97202
Intermediate Similarity	0.8056	NPC214264
Intermediate Similarity	0.8056	NPC150531
Intermediate Similarity	0.8056	NPC260268
Intermediate Similarity	0.8056	NPC48733
Intermediate Similarity	0.8056	NPC470267
Intermediate Similarity	0.8056	NPC296945
Intermediate Similarity	0.8056	NPC257353
Intermediate Similarity	0.8056	NPC476027
Intermediate Similarity	0.8056	NPC319077
Intermediate Similarity	0.8056	NPC171137
Intermediate Similarity	0.8056	NPC152695
Intermediate Similarity	0.8056	NPC202167
Intermediate Similarity	0.8056	NPC50535

Drug Structure

NPD5701 OpenBabel08211708292D 32 35 0 0 1 0 0 0 0 0999 V2000 2.7044 1.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 -0.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 -3.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6449 -2.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 -1.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 -1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 -1.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 -3.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6441 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9993 2.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 -2.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 -2.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 -1.4230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6447 -1.8973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4663 -0.4739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2888 -1.8969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8222 -0.4744 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 2.4666 -1.4225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1503 -0.4498 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 3.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7841 -3.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 1.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 0.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 2.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 0.9493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 0.1806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 17 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 16 1 0 0 0 0 8 20 1 0 0 0 0 9 22 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 21 1 0 0 0 0 12 19 1 0 0 0 0 12 30 1 0 0 0 0 13 25 2 0 0 0 0 13 30 1 0 0 0 0 14 20 1 0 0 0 0 15 26 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 6 0 0 0 17 23 1 1 0 0 0 18 23 1 6 0 0 0 18 27 1 0 0 0 0 19 28 2 0 0 0 0 20 23 1 1 0 0 0 21 22 1 1 0 0 0 22 19 1 6 0 0 0 22 29 1 0 0 0 0 23 24 1 1 0 0 0 27 31 1 0 0 0 0 29 32 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	422.21
ALogP	-0.5134
MLogP	3.22
XLogP	0.684
HDA	6
HBD	2
Rotatable Bonds	10
TPSA	100.9
RO5 Violation	0