NPASS drugs

Drug Information

Drug ID:	NPD7638
Drug Name:	Fusidate Sodium
Molecular Formula:	C31H48O6.Na
Canonical SMILES:	CC(=O)O[C@H]1C[C@]2([C@H](/C/1=C(/C(=O)[O-])CCC=C(C)C)C[C@H]([C@@H]1[C@]2(C)CCC2[C@]1(C)CC[C@H]([C@H]2C)O)O)C.[Na+]
Standard InCHI:	InChI=1S/C31H48O6.Na/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);/q;+1/p-1/b26-20-;/t18-,21?,22-,23+,24+,25-,27-,29-,30-,31-;/m0./s1
Standard InCHIKey:	HJHVQCXHVMGZNC-DHUMWTJCSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7638

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	706
0.2-0.3	2562
0.3-0.4	4306
0.4-0.5	10637
0.5-0.6	4346
0.6-0.7	4262
0.7-0.8	3526
0.8-0.85	351
0.85-0.9	51
0.9-0.95	6
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	0.9891	NPC251680
High Similarity	0.9192	NPC88701
High Similarity	0.9167	NPC25177
High Similarity	0.9167	NPC222875
High Similarity	0.9167	NPC295110
High Similarity	0.9167	NPC268829
High Similarity	0.9167	NPC247701
High Similarity	0.898	NPC160583
High Similarity	0.898	NPC97487
High Similarity	0.898	NPC189588
High Similarity	0.898	NPC10232
High Similarity	0.898	NPC187302
High Similarity	0.898	NPC196471
High Similarity	0.8866	NPC201406
High Similarity	0.8854	NPC51499
High Similarity	0.88	NPC186668
High Similarity	0.88	NPC220217
High Similarity	0.88	NPC119855
High Similarity	0.8788	NPC112009
High Similarity	0.8788	NPC472821
High Similarity	0.8776	NPC471412
High Similarity	0.8763	NPC325229
High Similarity	0.8763	NPC275086
High Similarity	0.8763	NPC218107
High Similarity	0.8737	NPC105490
High Similarity	0.8723	NPC234335
High Similarity	0.8673	NPC471041
High Similarity	0.8673	NPC471413
High Similarity	0.8673	NPC476767
High Similarity	0.866	NPC253826
High Similarity	0.8646	NPC279974
High Similarity	0.8641	NPC179642
High Similarity	0.8632	NPC7349
High Similarity	0.8627	NPC275539
High Similarity	0.8627	NPC189075
High Similarity	0.86	NPC180204
High Similarity	0.86	NPC36688
High Similarity	0.8585	NPC196931
High Similarity	0.8585	NPC469794
High Similarity	0.8585	NPC72772
High Similarity	0.8571	NPC57079
High Similarity	0.8571	NPC108368
High Similarity	0.8571	NPC119036
High Similarity	0.8557	NPC234993
High Similarity	0.8557	NPC134072
High Similarity	0.8544	NPC475030
High Similarity	0.8542	NPC57117
High Similarity	0.8529	NPC110496
High Similarity	0.8526	NPC477574
High Similarity	0.8526	NPC329842
High Similarity	0.85	NPC32577
High Similarity	0.85	NPC162973
High Similarity	0.85	NPC155332
High Similarity	0.85	NPC22388
High Similarity	0.85	NPC114540
High Similarity	0.85	NPC476081
High Similarity	0.85	NPC476769
High Similarity	0.85	NPC165250
Intermediate Similarity	0.8485	NPC117685
Intermediate Similarity	0.8478	NPC474013
Intermediate Similarity	0.8476	NPC470063
Intermediate Similarity	0.8469	NPC231751
Intermediate Similarity	0.8462	NPC103491
Intermediate Similarity	0.8454	NPC276110
Intermediate Similarity	0.8438	NPC139692
Intermediate Similarity	0.8438	NPC476304
Intermediate Similarity	0.8438	NPC38232
Intermediate Similarity	0.8431	NPC266570
Intermediate Similarity	0.8421	NPC78973
Intermediate Similarity	0.8416	NPC95899
Intermediate Similarity	0.8416	NPC45897
Intermediate Similarity	0.8416	NPC222153
Intermediate Similarity	0.8416	NPC478057
Intermediate Similarity	0.8416	NPC281378
Intermediate Similarity	0.8416	NPC120321
Intermediate Similarity	0.84	NPC475617
Intermediate Similarity	0.84	NPC11974
Intermediate Similarity	0.8387	NPC131813
Intermediate Similarity	0.8367	NPC7124
Intermediate Similarity	0.8367	NPC29952
Intermediate Similarity	0.8367	NPC54248
Intermediate Similarity	0.8367	NPC253115
Intermediate Similarity	0.8367	NPC276103
Intermediate Similarity	0.8367	NPC304899
Intermediate Similarity	0.8351	NPC474922
Intermediate Similarity	0.8351	NPC279410
Intermediate Similarity	0.8351	NPC91010
Intermediate Similarity	0.8351	NPC201725
Intermediate Similarity	0.8351	NPC119562
Intermediate Similarity	0.8351	NPC476186
Intermediate Similarity	0.8333	NPC130840
Intermediate Similarity	0.8333	NPC72845
Intermediate Similarity	0.8333	NPC74296
Intermediate Similarity	0.8333	NPC110923
Intermediate Similarity	0.8317	NPC475038
Intermediate Similarity	0.8317	NPC31058
Intermediate Similarity	0.8317	NPC476471
Intermediate Similarity	0.8317	NPC475344
Intermediate Similarity	0.8317	NPC109195
Intermediate Similarity	0.8317	NPC469606
Intermediate Similarity	0.8317	NPC273005
Intermediate Similarity	0.8316	NPC262858
Intermediate Similarity	0.8316	NPC472240
Intermediate Similarity	0.8302	NPC12046
Intermediate Similarity	0.8302	NPC194951
Intermediate Similarity	0.83	NPC228251
Intermediate Similarity	0.83	NPC477971
Intermediate Similarity	0.83	NPC477972
Intermediate Similarity	0.83	NPC161527
Intermediate Similarity	0.83	NPC266955
Intermediate Similarity	0.83	NPC20113
Intermediate Similarity	0.83	NPC477968
Intermediate Similarity	0.83	NPC219285
Intermediate Similarity	0.83	NPC324841
Intermediate Similarity	0.83	NPC47024
Intermediate Similarity	0.8286	NPC16270
Intermediate Similarity	0.8283	NPC224356
Intermediate Similarity	0.8283	NPC121402
Intermediate Similarity	0.8283	NPC175351
Intermediate Similarity	0.8283	NPC151681
Intermediate Similarity	0.8283	NPC108078
Intermediate Similarity	0.8283	NPC320306
Intermediate Similarity	0.8283	NPC132753
Intermediate Similarity	0.8273	NPC114939
Intermediate Similarity	0.8273	NPC41123
Intermediate Similarity	0.8273	NPC145074
Intermediate Similarity	0.8269	NPC472825
Intermediate Similarity	0.8269	NPC304276
Intermediate Similarity	0.8269	NPC137462
Intermediate Similarity	0.8265	NPC474727
Intermediate Similarity	0.8252	NPC469607
Intermediate Similarity	0.8252	NPC278628
Intermediate Similarity	0.8252	NPC189863
Intermediate Similarity	0.8252	NPC34768
Intermediate Similarity	0.8252	NPC231530
Intermediate Similarity	0.8252	NPC472818
Intermediate Similarity	0.8247	NPC472303
Intermediate Similarity	0.8235	NPC297617
Intermediate Similarity	0.8235	NPC254202
Intermediate Similarity	0.8235	NPC85742
Intermediate Similarity	0.8235	NPC473523
Intermediate Similarity	0.8235	NPC474124
Intermediate Similarity	0.8235	NPC171014
Intermediate Similarity	0.8235	NPC471208
Intermediate Similarity	0.8235	NPC476237
Intermediate Similarity	0.8229	NPC221111
Intermediate Similarity	0.8229	NPC280149
Intermediate Similarity	0.8229	NPC471896
Intermediate Similarity	0.8229	NPC232202
Intermediate Similarity	0.8224	NPC962
Intermediate Similarity	0.8224	NPC157441
Intermediate Similarity	0.8224	NPC171126
Intermediate Similarity	0.8218	NPC289670
Intermediate Similarity	0.8218	NPC115899
Intermediate Similarity	0.8211	NPC106332
Intermediate Similarity	0.8208	NPC470076
Intermediate Similarity	0.82	NPC92275
Intermediate Similarity	0.82	NPC98868
Intermediate Similarity	0.82	NPC278673
Intermediate Similarity	0.8191	NPC474970
Intermediate Similarity	0.819	NPC284828
Intermediate Similarity	0.819	NPC173905
Intermediate Similarity	0.819	NPC472216
Intermediate Similarity	0.819	NPC5475
Intermediate Similarity	0.819	NPC476759
Intermediate Similarity	0.8182	NPC88009
Intermediate Similarity	0.8182	NPC202833
Intermediate Similarity	0.8182	NPC190713
Intermediate Similarity	0.8182	NPC471039
Intermediate Similarity	0.8182	NPC195366
Intermediate Similarity	0.8182	NPC154526
Intermediate Similarity	0.8182	NPC242848
Intermediate Similarity	0.8182	NPC475041
Intermediate Similarity	0.8182	NPC114743
Intermediate Similarity	0.8182	NPC301534
Intermediate Similarity	0.8182	NPC250757
Intermediate Similarity	0.8182	NPC472362
Intermediate Similarity	0.8182	NPC472363
Intermediate Similarity	0.8173	NPC263729
Intermediate Similarity	0.8173	NPC475570
Intermediate Similarity	0.8173	NPC302788
Intermediate Similarity	0.8173	NPC79298
Intermediate Similarity	0.8173	NPC131665
Intermediate Similarity	0.8173	NPC179380
Intermediate Similarity	0.8173	NPC255387
Intermediate Similarity	0.8173	NPC471205
Intermediate Similarity	0.8173	NPC472820
Intermediate Similarity	0.8173	NPC43063
Intermediate Similarity	0.8173	NPC473586
Intermediate Similarity	0.8173	NPC187435
Intermediate Similarity	0.8173	NPC67321
Intermediate Similarity	0.8172	NPC102048
Intermediate Similarity	0.8172	NPC32223
Intermediate Similarity	0.8172	NPC299963
Intermediate Similarity	0.8163	NPC111015
Intermediate Similarity	0.8163	NPC3359
Intermediate Similarity	0.8163	NPC47853
Intermediate Similarity	0.8155	NPC475585
Intermediate Similarity	0.8155	NPC222161
Intermediate Similarity	0.8155	NPC474550

Drug Structure

NPD7638 OpenBabel08211712022D 40 42 0 0 1 0 0 0 0 0999 V2000 5.1109 -0.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 -0.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -7.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2176 -2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 -3.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1880 -5.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2991 -5.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5084 -2.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2188 -1.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 -4.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 -4.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 -5.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 -3.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9555 -4.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 -1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -6.3791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7394 -3.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -2.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 -5.9007 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2992 -3.5090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1566 -5.9007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6417 -3.5090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9555 -3.5091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1279 -3.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -4.4653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8383 -1.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 -4.9438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4704 -4.9438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2991 -4.4654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2171 -3.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -6.3787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8135 -3.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6396 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7475 -1.7305 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.7835 -3.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1196 -1.9053 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -5.9004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8135 -2.0745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 4 19 1 0 0 0 0 6 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 17 2 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 31 1 0 0 0 0 18 3 1 6 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 32 2 0 0 0 0 19 37 1 0 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 26 1 0 0 0 0 22 31 1 1 0 0 0 23 33 1 6 0 0 0 24 27 1 0 0 0 0 24 34 1 6 0 0 0 25 26 1 0 0 0 0 25 37 1 1 0 0 0 27 29 1 6 0 0 0 27 30 1 0 0 0 0 28 35 2 0 0 0 0 28 36 1 0 0 0 0 29 5 1 1 0 0 0 30 31 1 1 0 0 0 31 7 1 1 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 M CHG 2 36 -1 38 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	515.34
ALogP	0.9445
MLogP	4.21
XLogP	5.423
HDA	6
HBD	2
Rotatable Bonds	16
TPSA	106.89
RO5 Violation	1