NPASS drugs

Drug Information

Drug ID:	NPD7640
Drug Name:	Fusidate
Molecular Formula:	C31H48O6
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
Standard InCHI:	InChI=1S/C31H48O6/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)/b26-20-/t18-,21?,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1
Standard InCHIKey:	IECPWNUMDGFDKC-CDSRIIBBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7640

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	137
0.1-0.2	714
0.2-0.3	2507
0.3-0.4	4227
0.4-0.5	10475
0.5-0.6	4713
0.6-0.7	4361
0.7-0.8	3395
0.8-0.85	312
0.85-0.9	42
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	1.0	NPC251680
High Similarity	0.9293	NPC88701
High Similarity	0.9072	NPC295110
High Similarity	0.9072	NPC25177
High Similarity	0.9072	NPC247701
High Similarity	0.9072	NPC268829
High Similarity	0.9072	NPC222875
High Similarity	0.8889	NPC97487
High Similarity	0.8889	NPC189588
High Similarity	0.8889	NPC187302
High Similarity	0.8889	NPC196471
High Similarity	0.8889	NPC10232
High Similarity	0.8889	NPC160583
High Similarity	0.8866	NPC218107
High Similarity	0.8866	NPC275086
High Similarity	0.8866	NPC325229
High Similarity	0.8776	NPC471041
High Similarity	0.8776	NPC476767
High Similarity	0.8776	NPC201406
High Similarity	0.8763	NPC51499
High Similarity	0.8763	NPC253826
High Similarity	0.8713	NPC119855
High Similarity	0.8713	NPC220217
High Similarity	0.8713	NPC186668
High Similarity	0.87	NPC472821
High Similarity	0.87	NPC112009
High Similarity	0.8687	NPC471412
High Similarity	0.866	NPC134072
High Similarity	0.866	NPC234993
High Similarity	0.8646	NPC57117
High Similarity	0.8646	NPC105490
High Similarity	0.8632	NPC329842
High Similarity	0.8632	NPC234335
High Similarity	0.8586	NPC471413
High Similarity	0.8558	NPC179642
High Similarity	0.8557	NPC279974
High Similarity	0.8544	NPC189075
High Similarity	0.8544	NPC275539
High Similarity	0.8542	NPC7349
High Similarity	0.8542	NPC476304
High Similarity	0.8542	NPC38232
High Similarity	0.8526	NPC78973
High Similarity	0.8515	NPC36688
High Similarity	0.8515	NPC478057
High Similarity	0.8515	NPC180204
High Similarity	0.8515	NPC95899
High Similarity	0.8505	NPC469794
High Similarity	0.8505	NPC196931
High Similarity	0.8505	NPC72772
Intermediate Similarity	0.8485	NPC108368
Intermediate Similarity	0.8485	NPC119036
Intermediate Similarity	0.8485	NPC57079
Intermediate Similarity	0.8469	NPC54248
Intermediate Similarity	0.8469	NPC276103
Intermediate Similarity	0.8469	NPC7124
Intermediate Similarity	0.8462	NPC475030
Intermediate Similarity	0.8454	NPC474922
Intermediate Similarity	0.8454	NPC279410
Intermediate Similarity	0.8454	NPC119562
Intermediate Similarity	0.8454	NPC476186
Intermediate Similarity	0.8447	NPC110496
Intermediate Similarity	0.8438	NPC477574
Intermediate Similarity	0.8438	NPC74296
Intermediate Similarity	0.8438	NPC110923
Intermediate Similarity	0.8421	NPC262858
Intermediate Similarity	0.8421	NPC472240
Intermediate Similarity	0.8416	NPC476081
Intermediate Similarity	0.8416	NPC32577
Intermediate Similarity	0.8416	NPC165250
Intermediate Similarity	0.8416	NPC114540
Intermediate Similarity	0.8416	NPC162973
Intermediate Similarity	0.8416	NPC155332
Intermediate Similarity	0.8416	NPC109195
Intermediate Similarity	0.8416	NPC476769
Intermediate Similarity	0.8416	NPC22388
Intermediate Similarity	0.8416	NPC475038
Intermediate Similarity	0.84	NPC117685
Intermediate Similarity	0.84	NPC266955
Intermediate Similarity	0.84	NPC324841
Intermediate Similarity	0.8396	NPC470063
Intermediate Similarity	0.8387	NPC474013
Intermediate Similarity	0.8384	NPC231751
Intermediate Similarity	0.8384	NPC320306
Intermediate Similarity	0.8381	NPC103491
Intermediate Similarity	0.8367	NPC276110
Intermediate Similarity	0.8351	NPC472303
Intermediate Similarity	0.8351	NPC139692
Intermediate Similarity	0.835	NPC266570
Intermediate Similarity	0.835	NPC472818
Intermediate Similarity	0.8333	NPC85742
Intermediate Similarity	0.8333	NPC473523
Intermediate Similarity	0.8333	NPC281378
Intermediate Similarity	0.8333	NPC120321
Intermediate Similarity	0.8333	NPC476237
Intermediate Similarity	0.8333	NPC45897
Intermediate Similarity	0.8333	NPC222153
Intermediate Similarity	0.8333	NPC471208
Intermediate Similarity	0.8333	NPC232202
Intermediate Similarity	0.8318	NPC962
Intermediate Similarity	0.8317	NPC11974
Intermediate Similarity	0.8317	NPC115899
Intermediate Similarity	0.8317	NPC475617
Intermediate Similarity	0.8298	NPC131813
Intermediate Similarity	0.8283	NPC195366
Intermediate Similarity	0.8283	NPC202833
Intermediate Similarity	0.8283	NPC114743
Intermediate Similarity	0.8283	NPC242848
Intermediate Similarity	0.8283	NPC304899
Intermediate Similarity	0.8283	NPC250757
Intermediate Similarity	0.8283	NPC301534
Intermediate Similarity	0.8283	NPC190713
Intermediate Similarity	0.8283	NPC253115
Intermediate Similarity	0.8283	NPC29952
Intermediate Similarity	0.828	NPC102048
Intermediate Similarity	0.8273	NPC475041
Intermediate Similarity	0.8269	NPC187435
Intermediate Similarity	0.8269	NPC471205
Intermediate Similarity	0.8269	NPC472820
Intermediate Similarity	0.8269	NPC67321
Intermediate Similarity	0.8265	NPC91010
Intermediate Similarity	0.8265	NPC201725
Intermediate Similarity	0.8252	NPC473543
Intermediate Similarity	0.8252	NPC472819
Intermediate Similarity	0.8247	NPC72845
Intermediate Similarity	0.8247	NPC130840
Intermediate Similarity	0.8247	NPC41239
Intermediate Similarity	0.8247	NPC289479
Intermediate Similarity	0.8235	NPC293753
Intermediate Similarity	0.8235	NPC234892
Intermediate Similarity	0.8235	NPC475344
Intermediate Similarity	0.8235	NPC469606
Intermediate Similarity	0.8235	NPC273005
Intermediate Similarity	0.8235	NPC31058
Intermediate Similarity	0.8235	NPC476471
Intermediate Similarity	0.8229	NPC146554
Intermediate Similarity	0.8229	NPC50488
Intermediate Similarity	0.8229	NPC170633
Intermediate Similarity	0.8229	NPC474396
Intermediate Similarity	0.8229	NPC246028
Intermediate Similarity	0.8224	NPC90952
Intermediate Similarity	0.8224	NPC194951
Intermediate Similarity	0.8224	NPC12046
Intermediate Similarity	0.8218	NPC472826
Intermediate Similarity	0.8218	NPC477971
Intermediate Similarity	0.8218	NPC154072
Intermediate Similarity	0.8218	NPC477721
Intermediate Similarity	0.8218	NPC228251
Intermediate Similarity	0.8218	NPC477968
Intermediate Similarity	0.8218	NPC47024
Intermediate Similarity	0.8218	NPC20113
Intermediate Similarity	0.8218	NPC477716
Intermediate Similarity	0.8218	NPC477972
Intermediate Similarity	0.8218	NPC470074
Intermediate Similarity	0.8218	NPC38855
Intermediate Similarity	0.8218	NPC161527
Intermediate Similarity	0.8218	NPC327431
Intermediate Similarity	0.8218	NPC307954
Intermediate Similarity	0.8218	NPC219285
Intermediate Similarity	0.8211	NPC166857
Intermediate Similarity	0.8208	NPC16270
Intermediate Similarity	0.82	NPC175351
Intermediate Similarity	0.82	NPC121402
Intermediate Similarity	0.82	NPC132753
Intermediate Similarity	0.82	NPC477718
Intermediate Similarity	0.82	NPC151681
Intermediate Similarity	0.82	NPC224356
Intermediate Similarity	0.82	NPC477719
Intermediate Similarity	0.82	NPC108078
Intermediate Similarity	0.82	NPC99726
Intermediate Similarity	0.82	NPC141401
Intermediate Similarity	0.8198	NPC145074
Intermediate Similarity	0.8198	NPC41123
Intermediate Similarity	0.8198	NPC114939
Intermediate Similarity	0.819	NPC472219
Intermediate Similarity	0.819	NPC472218
Intermediate Similarity	0.819	NPC325054
Intermediate Similarity	0.819	NPC472217
Intermediate Similarity	0.819	NPC306265
Intermediate Similarity	0.819	NPC472825
Intermediate Similarity	0.819	NPC304276
Intermediate Similarity	0.819	NPC476765
Intermediate Similarity	0.819	NPC137462
Intermediate Similarity	0.8182	NPC476174
Intermediate Similarity	0.8182	NPC271195
Intermediate Similarity	0.8182	NPC474727
Intermediate Similarity	0.8173	NPC231530
Intermediate Similarity	0.8173	NPC469607
Intermediate Similarity	0.8173	NPC34768
Intermediate Similarity	0.8173	NPC189863
Intermediate Similarity	0.8173	NPC278628
Intermediate Similarity	0.8172	NPC476927
Intermediate Similarity	0.8165	NPC266728
Intermediate Similarity	0.8165	NPC49492
Intermediate Similarity	0.8163	NPC472640
Intermediate Similarity	0.8163	NPC472641
Intermediate Similarity	0.8163	NPC99653
Intermediate Similarity	0.8163	NPC472871
Intermediate Similarity	0.8163	NPC53555
Intermediate Similarity	0.8163	NPC214697
Intermediate Similarity	0.8155	NPC254202

Drug Structure

NPD7640 OpenBabel08211712022D 40 43 0 0 1 0 0 0 0 0999 V2000 1.7010 2.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 3.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3186 -2.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9231 2.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4886 0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 -1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 3.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 3.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6597 -1.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 1.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 3.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3183 -1.9148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4442 1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 2.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 -1.4361 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0003 0.9573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1472 -1.4356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6589 0.9578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6583 0.9568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8300 1.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5416 3.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4889 -0.4782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8297 -0.4787 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 -3.9222 0.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9765 -1.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 1.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 3.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 2.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 1.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 -1.4349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 2.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1629 3.3772 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 1 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 6 0 0 0 23 33 1 1 0 0 0 24 27 1 0 0 0 0 24 34 1 1 0 0 0 25 26 1 0 0 0 0 25 37 1 6 0 0 0 27 29 1 1 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 6 0 0 0 30 31 1 6 0 0 0 31 7 1 6 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 36 40 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	516.35
ALogP	1.6223
MLogP	4.21
XLogP	5.904
HDA	6
HBD	3
Rotatable Bonds	16
TPSA	104.06
RO5 Violation	1