NPASS drugs

Drug Information

Drug ID:	NPD5173
Drug Name:	Diflucortolone
Molecular Formula:	C22H28F2O4
Canonical SMILES:	OCC(=O)[C@H]1[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F
Standard InCHI:	InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1
Standard InCHIKey:	OGPWIDANBSLJPC-RFPWEZLHSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5173

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	136
0.1-0.2	803
0.2-0.3	3145
0.3-0.4	7458
0.4-0.5	8953
0.5-0.6	4624
0.6-0.7	3789
0.7-0.8	1766
0.8-0.85	174
0.85-0.9	37
0.9-0.95	5
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	0.9444	NPC168027
High Similarity	0.9444	NPC185936
High Similarity	0.9158	NPC144956
High Similarity	0.9111	NPC328539
High Similarity	0.9043	NPC192428
High Similarity	0.8947	NPC18509
High Similarity	0.8854	NPC114274
High Similarity	0.883	NPC245972
High Similarity	0.883	NPC196485
High Similarity	0.8817	NPC272746
High Similarity	0.8812	NPC2766
High Similarity	0.8804	NPC86319
High Similarity	0.8804	NPC275740
High Similarity	0.8725	NPC235077
High Similarity	0.8696	NPC131470
High Similarity	0.8696	NPC143767
High Similarity	0.8681	NPC327115
High Similarity	0.8667	NPC237712
High Similarity	0.8646	NPC328162
High Similarity	0.8646	NPC249954
High Similarity	0.8646	NPC305483
High Similarity	0.8646	NPC96859
High Similarity	0.8614	NPC44063
High Similarity	0.8602	NPC119416
High Similarity	0.8602	NPC1015
High Similarity	0.8602	NPC31985
High Similarity	0.8602	NPC474245
High Similarity	0.8587	NPC475740
High Similarity	0.8587	NPC58063
High Similarity	0.8571	NPC470574
High Similarity	0.8557	NPC108078
High Similarity	0.8542	NPC280725
High Similarity	0.8542	NPC259286
High Similarity	0.8526	NPC475255
High Similarity	0.8526	NPC12722
High Similarity	0.8526	NPC69454
High Similarity	0.8511	NPC191684
High Similarity	0.8511	NPC85173
High Similarity	0.8511	NPC129913
High Similarity	0.8511	NPC183283
High Similarity	0.8511	NPC126993
High Similarity	0.85	NPC311612
Intermediate Similarity	0.8495	NPC158778
Intermediate Similarity	0.8495	NPC471722
Intermediate Similarity	0.8478	NPC474732
Intermediate Similarity	0.8478	NPC474778
Intermediate Similarity	0.8478	NPC31564
Intermediate Similarity	0.8478	NPC145879
Intermediate Similarity	0.8478	NPC474733
Intermediate Similarity	0.8478	NPC72133
Intermediate Similarity	0.8478	NPC20688
Intermediate Similarity	0.8478	NPC51014
Intermediate Similarity	0.8462	NPC85774
Intermediate Similarity	0.8462	NPC214043
Intermediate Similarity	0.8447	NPC214644
Intermediate Similarity	0.8438	NPC166906
Intermediate Similarity	0.8438	NPC111015
Intermediate Similarity	0.8438	NPC471207
Intermediate Similarity	0.8438	NPC8993
Intermediate Similarity	0.8431	NPC185
Intermediate Similarity	0.8421	NPC475806
Intermediate Similarity	0.8421	NPC473998
Intermediate Similarity	0.8421	NPC99380
Intermediate Similarity	0.8421	NPC63748
Intermediate Similarity	0.8404	NPC477943
Intermediate Similarity	0.8404	NPC310010
Intermediate Similarity	0.8404	NPC326627
Intermediate Similarity	0.8404	NPC309603
Intermediate Similarity	0.8404	NPC473999
Intermediate Similarity	0.8404	NPC186688
Intermediate Similarity	0.84	NPC87351
Intermediate Similarity	0.8387	NPC93778
Intermediate Similarity	0.8387	NPC141292
Intermediate Similarity	0.8384	NPC15390
Intermediate Similarity	0.837	NPC469948
Intermediate Similarity	0.8367	NPC43747
Intermediate Similarity	0.8351	NPC317586
Intermediate Similarity	0.8351	NPC473170
Intermediate Similarity	0.8351	NPC470016
Intermediate Similarity	0.8333	NPC134826
Intermediate Similarity	0.8333	NPC474807
Intermediate Similarity	0.8333	NPC472930
Intermediate Similarity	0.8317	NPC247957
Intermediate Similarity	0.8317	NPC249187
Intermediate Similarity	0.8316	NPC48010
Intermediate Similarity	0.8298	NPC292491
Intermediate Similarity	0.8298	NPC471724
Intermediate Similarity	0.8298	NPC474677
Intermediate Similarity	0.8298	NPC53911
Intermediate Similarity	0.8298	NPC310752
Intermediate Similarity	0.8283	NPC147954
Intermediate Similarity	0.8283	NPC103051
Intermediate Similarity	0.828	NPC94666
Intermediate Similarity	0.828	NPC475022
Intermediate Similarity	0.828	NPC118648
Intermediate Similarity	0.828	NPC222613
Intermediate Similarity	0.8265	NPC49371
Intermediate Similarity	0.8261	NPC161423
Intermediate Similarity	0.8261	NPC227064
Intermediate Similarity	0.8261	NPC58841
Intermediate Similarity	0.8261	NPC321187
Intermediate Similarity	0.8261	NPC221758
Intermediate Similarity	0.8261	NPC146683
Intermediate Similarity	0.8261	NPC472265
Intermediate Similarity	0.8261	NPC33913
Intermediate Similarity	0.8261	NPC329043
Intermediate Similarity	0.8261	NPC59453
Intermediate Similarity	0.8261	NPC473246
Intermediate Similarity	0.8252	NPC472925
Intermediate Similarity	0.8252	NPC475294
Intermediate Similarity	0.8247	NPC299100
Intermediate Similarity	0.8247	NPC23170
Intermediate Similarity	0.8242	NPC48362
Intermediate Similarity	0.8242	NPC151519
Intermediate Similarity	0.8235	NPC137657
Intermediate Similarity	0.8235	NPC235889
Intermediate Similarity	0.8229	NPC19114
Intermediate Similarity	0.8229	NPC131872
Intermediate Similarity	0.8229	NPC472978
Intermediate Similarity	0.8222	NPC472478
Intermediate Similarity	0.8218	NPC477915
Intermediate Similarity	0.8218	NPC473424
Intermediate Similarity	0.8211	NPC268406
Intermediate Similarity	0.8211	NPC76879
Intermediate Similarity	0.8211	NPC475921
Intermediate Similarity	0.8211	NPC474704
Intermediate Similarity	0.8211	NPC26959
Intermediate Similarity	0.8211	NPC32830
Intermediate Similarity	0.8211	NPC472973
Intermediate Similarity	0.8208	NPC71348
Intermediate Similarity	0.82	NPC474720
Intermediate Similarity	0.82	NPC112167
Intermediate Similarity	0.8191	NPC174619
Intermediate Similarity	0.8191	NPC153604
Intermediate Similarity	0.8191	NPC142361
Intermediate Similarity	0.8191	NPC136548
Intermediate Similarity	0.8191	NPC474684
Intermediate Similarity	0.8182	NPC190554
Intermediate Similarity	0.8173	NPC295244
Intermediate Similarity	0.8172	NPC197823
Intermediate Similarity	0.8163	NPC474602
Intermediate Similarity	0.8163	NPC180950
Intermediate Similarity	0.8163	NPC271195
Intermediate Similarity	0.8155	NPC181265
Intermediate Similarity	0.8155	NPC257353
Intermediate Similarity	0.8152	NPC476082
Intermediate Similarity	0.8152	NPC118800
Intermediate Similarity	0.8152	NPC278648
Intermediate Similarity	0.8152	NPC64600
Intermediate Similarity	0.8144	NPC474736
Intermediate Similarity	0.8144	NPC109305
Intermediate Similarity	0.8144	NPC477855
Intermediate Similarity	0.8144	NPC233118
Intermediate Similarity	0.8137	NPC191892
Intermediate Similarity	0.8137	NPC111323
Intermediate Similarity	0.8119	NPC224720
Intermediate Similarity	0.8119	NPC476240
Intermediate Similarity	0.8119	NPC81530
Intermediate Similarity	0.8119	NPC476223
Intermediate Similarity	0.8119	NPC302537
Intermediate Similarity	0.8119	NPC163372
Intermediate Similarity	0.8105	NPC193360
Intermediate Similarity	0.8105	NPC474925
Intermediate Similarity	0.81	NPC191565
Intermediate Similarity	0.8085	NPC34190
Intermediate Similarity	0.8085	NPC94755
Intermediate Similarity	0.8081	NPC301534
Intermediate Similarity	0.8081	NPC250757
Intermediate Similarity	0.8081	NPC471463
Intermediate Similarity	0.8081	NPC5532
Intermediate Similarity	0.8081	NPC469545
Intermediate Similarity	0.8081	NPC61369
Intermediate Similarity	0.8081	NPC477853
Intermediate Similarity	0.8081	NPC117133
Intermediate Similarity	0.8065	NPC144258
Intermediate Similarity	0.8065	NPC82902
Intermediate Similarity	0.8061	NPC472977
Intermediate Similarity	0.8061	NPC473172
Intermediate Similarity	0.8061	NPC474690
Intermediate Similarity	0.8061	NPC472976
Intermediate Similarity	0.8058	NPC72255
Intermediate Similarity	0.8058	NPC204833
Intermediate Similarity	0.8058	NPC209502
Intermediate Similarity	0.8043	NPC103486
Intermediate Similarity	0.8041	NPC155304
Intermediate Similarity	0.8041	NPC233116
Intermediate Similarity	0.8041	NPC86266
Intermediate Similarity	0.8041	NPC472975
Intermediate Similarity	0.8041	NPC189520
Intermediate Similarity	0.8041	NPC110657
Intermediate Similarity	0.8041	NPC212301
Intermediate Similarity	0.8039	NPC119601
Intermediate Similarity	0.8039	NPC136289
Intermediate Similarity	0.8039	NPC308726
Intermediate Similarity	0.8036	NPC313528
Intermediate Similarity	0.8022	NPC476809
Intermediate Similarity	0.8022	NPC164999
Intermediate Similarity	0.8021	NPC123912
Intermediate Similarity	0.802	NPC476274
Intermediate Similarity	0.802	NPC88198

Drug Structure

NPD5173 OpenBabel08211706322D 30 33 0 0 1 0 0 0 0 0999 V2000 4.1164 1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 1.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4515 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6345 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 -1.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 -1.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 2.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 0.9434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4515 -1.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8175 -0.4720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8176 -1.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4527 2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4527 1.4154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6351 0.9434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8176 -0.4720 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 -0.0001 -2.8663 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 0.9706 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 3.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 -1.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 2.9894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 1.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 4.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 2.3586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 17 1 0 0 0 0 10 25 1 0 0 0 0 11 1 1 6 0 0 0 11 19 1 0 0 0 0 12 26 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 1 0 0 0 14 22 1 6 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 23 1 6 0 0 0 17 19 1 0 0 0 0 17 27 2 0 0 0 0 18 22 1 1 0 0 0 18 28 1 0 0 0 0 19 20 1 1 0 0 0 20 2 1 1 0 0 0 21 22 1 6 0 0 0 22 24 1 6 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09095
ChEMBL	CHEMBL509924
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	135624
CAS Number

Drug Properties

Molecular Weight	394.20
ALogP	0.0234
MLogP	3.22
XLogP	2.218
HDA	4
HBD	2
Rotatable Bonds	9
TPSA	74.6
RO5 Violation	0