NPASS drugs

Drug Information

Drug ID:	NPD5174
Drug Name:	Diflorasone
Molecular Formula:	C22H28F2O5
Canonical SMILES:	OCC(=O)[C@@]1(O)[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/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1
Standard InCHIKey:	WXURHACBFYSXBI-XHIJKXOTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD5174

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	146
0.1-0.2	865
0.2-0.3	3290
0.3-0.4	7107
0.4-0.5	8990
0.5-0.6	4580
0.6-0.7	4154
0.7-0.8	1574
0.8-0.85	164
0.85-0.9	15
0.9-0.95	4
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	0.9684	NPC144956
High Similarity	0.9474	NPC18509
High Similarity	0.9307	NPC2766
High Similarity	0.9216	NPC235077
High Similarity	0.9109	NPC44063
High Similarity	0.8947	NPC168027
High Similarity	0.8947	NPC185936
High Similarity	0.8812	NPC311612
High Similarity	0.875	NPC214644
High Similarity	0.8738	NPC185
High Similarity	0.8737	NPC326627
High Similarity	0.8737	NPC310010
High Similarity	0.8713	NPC87351
High Similarity	0.8632	NPC328539
High Similarity	0.8586	NPC192428
High Similarity	0.8586	NPC49371
High Similarity	0.8571	NPC111015
High Similarity	0.8544	NPC137657
High Similarity	0.8515	NPC15390
High Similarity	0.8515	NPC474720
Intermediate Similarity	0.8482	NPC313528
Intermediate Similarity	0.8469	NPC233118
Intermediate Similarity	0.8462	NPC257353
Intermediate Similarity	0.8447	NPC191892
Intermediate Similarity	0.8447	NPC111323
Intermediate Similarity	0.8421	NPC327115
Intermediate Similarity	0.8416	NPC114274
Intermediate Similarity	0.84	NPC249954
Intermediate Similarity	0.8384	NPC196485
Intermediate Similarity	0.8384	NPC245972
Intermediate Similarity	0.8381	NPC83744
Intermediate Similarity	0.8367	NPC272746
Intermediate Similarity	0.8365	NPC235889
Intermediate Similarity	0.8351	NPC477943
Intermediate Similarity	0.8351	NPC474245
Intermediate Similarity	0.8351	NPC86319
Intermediate Similarity	0.8351	NPC275740
Intermediate Similarity	0.8351	NPC76879
Intermediate Similarity	0.8351	NPC31985
Intermediate Similarity	0.8351	NPC1015
Intermediate Similarity	0.835	NPC477915
Intermediate Similarity	0.835	NPC473424
Intermediate Similarity	0.8333	NPC71348
Intermediate Similarity	0.8333	NPC154072
Intermediate Similarity	0.8317	NPC190554
Intermediate Similarity	0.8302	NPC329417
Intermediate Similarity	0.83	NPC259286
Intermediate Similarity	0.83	NPC473170
Intermediate Similarity	0.83	NPC472824
Intermediate Similarity	0.8286	NPC50692
Intermediate Similarity	0.8286	NPC49958
Intermediate Similarity	0.8286	NPC260268
Intermediate Similarity	0.8286	NPC202167
Intermediate Similarity	0.8286	NPC302607
Intermediate Similarity	0.8286	NPC476027
Intermediate Similarity	0.8286	NPC152695
Intermediate Similarity	0.8286	NPC48733
Intermediate Similarity	0.8286	NPC296945
Intermediate Similarity	0.8286	NPC85829
Intermediate Similarity	0.8286	NPC171137
Intermediate Similarity	0.8286	NPC150531
Intermediate Similarity	0.8286	NPC214264
Intermediate Similarity	0.8286	NPC319077
Intermediate Similarity	0.8286	NPC97202
Intermediate Similarity	0.8286	NPC181265
Intermediate Similarity	0.8283	NPC474807
Intermediate Similarity	0.8283	NPC475255
Intermediate Similarity	0.8269	NPC249187
Intermediate Similarity	0.8269	NPC117185
Intermediate Similarity	0.8269	NPC247957
Intermediate Similarity	0.8265	NPC171441
Intermediate Similarity	0.8257	NPC73300
Intermediate Similarity	0.8257	NPC108721
Intermediate Similarity	0.8247	NPC131470
Intermediate Similarity	0.8247	NPC143767
Intermediate Similarity	0.8235	NPC147954
Intermediate Similarity	0.8229	NPC20688
Intermediate Similarity	0.8218	NPC305483
Intermediate Similarity	0.8218	NPC96859
Intermediate Similarity	0.8218	NPC328162
Intermediate Similarity	0.8218	NPC477853
Intermediate Similarity	0.8211	NPC329043
Intermediate Similarity	0.8211	NPC237712
Intermediate Similarity	0.8211	NPC58841
Intermediate Similarity	0.8211	NPC321187
Intermediate Similarity	0.8211	NPC161423
Intermediate Similarity	0.8211	NPC227064
Intermediate Similarity	0.8211	NPC144258
Intermediate Similarity	0.8208	NPC43285
Intermediate Similarity	0.8208	NPC477916
Intermediate Similarity	0.8208	NPC165873
Intermediate Similarity	0.8208	NPC58370
Intermediate Similarity	0.8208	NPC220229
Intermediate Similarity	0.8208	NPC475060
Intermediate Similarity	0.82	NPC8993
Intermediate Similarity	0.8198	NPC471854
Intermediate Similarity	0.819	NPC204833
Intermediate Similarity	0.819	NPC209502
Intermediate Similarity	0.8182	NPC472978
Intermediate Similarity	0.8182	NPC475806
Intermediate Similarity	0.8182	NPC99380
Intermediate Similarity	0.8173	NPC22388
Intermediate Similarity	0.8165	NPC475524
Intermediate Similarity	0.8165	NPC100267
Intermediate Similarity	0.8163	NPC119416
Intermediate Similarity	0.8155	NPC83709
Intermediate Similarity	0.8148	NPC197428
Intermediate Similarity	0.8144	NPC475740
Intermediate Similarity	0.8144	NPC58063
Intermediate Similarity	0.8137	NPC108078
Intermediate Similarity	0.8131	NPC217201
Intermediate Similarity	0.8131	NPC65941
Intermediate Similarity	0.8131	NPC177064
Intermediate Similarity	0.8125	NPC311554
Intermediate Similarity	0.8125	NPC470574
Intermediate Similarity	0.8125	NPC257457
Intermediate Similarity	0.8125	NPC36350
Intermediate Similarity	0.8119	NPC280725
Intermediate Similarity	0.8119	NPC472485
Intermediate Similarity	0.8119	NPC474602
Intermediate Similarity	0.8119	NPC180950
Intermediate Similarity	0.8119	NPC472932
Intermediate Similarity	0.8113	NPC60681
Intermediate Similarity	0.8113	NPC149047
Intermediate Similarity	0.8108	NPC270958
Intermediate Similarity	0.8105	NPC64600
Intermediate Similarity	0.81	NPC12722
Intermediate Similarity	0.81	NPC472930
Intermediate Similarity	0.81	NPC470376
Intermediate Similarity	0.81	NPC470375
Intermediate Similarity	0.81	NPC69454
Intermediate Similarity	0.8091	NPC194100
Intermediate Similarity	0.8081	NPC320026
Intermediate Similarity	0.8081	NPC191684
Intermediate Similarity	0.8081	NPC129913
Intermediate Similarity	0.8081	NPC183283
Intermediate Similarity	0.8081	NPC126993
Intermediate Similarity	0.8081	NPC85173
Intermediate Similarity	0.8077	NPC302537
Intermediate Similarity	0.8077	NPC163372
Intermediate Similarity	0.8073	NPC43775
Intermediate Similarity	0.8073	NPC207689
Intermediate Similarity	0.8061	NPC158778
Intermediate Similarity	0.8061	NPC470417
Intermediate Similarity	0.8061	NPC292491
Intermediate Similarity	0.8061	NPC471941
Intermediate Similarity	0.8061	NPC310752
Intermediate Similarity	0.8061	NPC471722
Intermediate Similarity	0.8058	NPC191565
Intermediate Similarity	0.8058	NPC477854
Intermediate Similarity	0.8056	NPC258543
Intermediate Similarity	0.8056	NPC241927
Intermediate Similarity	0.8056	NPC11710
Intermediate Similarity	0.8056	NPC470257
Intermediate Similarity	0.8041	NPC51014
Intermediate Similarity	0.8041	NPC474778
Intermediate Similarity	0.8041	NPC474733
Intermediate Similarity	0.8041	NPC72133
Intermediate Similarity	0.8041	NPC145879
Intermediate Similarity	0.8041	NPC474732
Intermediate Similarity	0.8041	NPC94666
Intermediate Similarity	0.8041	NPC31564
Intermediate Similarity	0.8037	NPC475294
Intermediate Similarity	0.8021	NPC82902
Intermediate Similarity	0.8021	NPC214043
Intermediate Similarity	0.8021	NPC85774
Intermediate Similarity	0.802	NPC103527
Intermediate Similarity	0.802	NPC299100
Intermediate Similarity	0.802	NPC166906
Intermediate Similarity	0.802	NPC473172
Intermediate Similarity	0.802	NPC471207
Intermediate Similarity	0.8019	NPC29705
Intermediate Similarity	0.8019	NPC149124
Intermediate Similarity	0.8019	NPC72255
Intermediate Similarity	0.8019	NPC75531
Intermediate Similarity	0.8	NPC131872
Intermediate Similarity	0.8	NPC473998
Intermediate Similarity	0.8	NPC63748
Intermediate Similarity	0.8	NPC185530
Intermediate Similarity	0.8	NPC308726
Intermediate Similarity	0.8	NPC119601
Intermediate Similarity	0.8	NPC193347
Intermediate Similarity	0.8	NPC155304
Intermediate Similarity	0.8	NPC207251
Intermediate Similarity	0.7981	NPC112167
Intermediate Similarity	0.7981	NPC110149
Intermediate Similarity	0.798	NPC472973
Intermediate Similarity	0.798	NPC473999
Intermediate Similarity	0.798	NPC475921
Intermediate Similarity	0.798	NPC474704
Intermediate Similarity	0.798	NPC309603
Intermediate Similarity	0.798	NPC186688
Intermediate Similarity	0.798	NPC2983
Intermediate Similarity	0.798	NPC32830
Intermediate Similarity	0.7965	NPC118638
Intermediate Similarity	0.7963	NPC94529
Intermediate Similarity	0.7961	NPC43747
Intermediate Similarity	0.7959	NPC317590
Intermediate Similarity	0.7959	NPC93778
Intermediate Similarity	0.7959	NPC141292

Drug Structure

NPD5174 OpenBabel08211706322D 32 35 0 0 1 0 0 0 0 0999 V2000 -1.7170 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 0.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0610 1.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2179 1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 3.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 2.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 -1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 0.4871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0610 2.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 1.4607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6874 1.9477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3748 2.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 3.4090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5311 0.4870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 -0.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 1.9477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8437 0.4871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5311 1.4606 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 2.5312 4.4185 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 0.9598 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 -2.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9354 3.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 -1.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 -0.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 -2.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 -0.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 0.2367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 19 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 17 1 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 25 1 0 0 0 0 11 22 1 1 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 21 1 6 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 23 1 6 0 0 0 17 21 1 1 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 19 21 1 6 0 0 0 20 22 1 6 0 0 0 21 24 1 6 0 0 0 22 18 1 1 0 0 0 22 29 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001184
DrugBank	DB00223
ChEMBL	CHEMBL1201380
IUPHAR/BPS
PharmaGKB	PA164749408
KEGG Drug	D01327
PubChem CID
ChEBI	59750
CAS Number	2557-49-5

Drug Properties

Molecular Weight	410.19
ALogP	-0.5771
MLogP	3.11
XLogP	1.067
HDA	5
HBD	3
Rotatable Bonds	10
TPSA	94.83
RO5 Violation	0