NPASS drugs

Drug Information

Drug ID:	NPD46
Drug Name:	Mupirocin Calcium
Molecular Formula:	2C26H44O9.Ca
Canonical SMILES:	[O-]C(=O)CCCCCCCCOC(=O)/C=C(/C[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)C[C@@H]1O[C@H]1[C@H]([C@@H](O)C)C)C.[O-]C(=O)CCCCCCCCOC(=O)/C=C(/C[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)C[C@@H]1O[C@H]1[C@H]([C@@H](O)C)C)C.[Ca+2]
Standard InCHI:	InChI=1S/2C26H44O9.Ca/c21-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;/h213,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);/q;;+2/p-2/b216-13+;/t217-,18-,19-,20-,21-,24+,25-,26-;/m00./s1
Standard InCHIKey:	HAXVBVDETFUQGV-LNQHITRNSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD46

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	120
0.1-0.2	716
0.2-0.3	2546
0.3-0.4	4614
0.4-0.5	10904
0.5-0.6	5905
0.6-0.7	4545
0.7-0.8	1374
0.8-0.85	161
0.85-0.9	5
0.9-0.95	0
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	0.8617	NPC161855
High Similarity	0.8602	NPC476315
High Similarity	0.8602	NPC279621
High Similarity	0.8526	NPC475053
High Similarity	0.8511	NPC40812
Intermediate Similarity	0.8495	NPC270013
Intermediate Similarity	0.8495	NPC471141
Intermediate Similarity	0.8495	NPC36954
Intermediate Similarity	0.8495	NPC14961
Intermediate Similarity	0.8478	NPC238090
Intermediate Similarity	0.8478	NPC320089
Intermediate Similarity	0.8478	NPC212486
Intermediate Similarity	0.8478	NPC476300
Intermediate Similarity	0.8478	NPC472196
Intermediate Similarity	0.8478	NPC472195
Intermediate Similarity	0.8462	NPC3952
Intermediate Similarity	0.8427	NPC47937
Intermediate Similarity	0.8421	NPC222303
Intermediate Similarity	0.8404	NPC473291
Intermediate Similarity	0.8387	NPC159698
Intermediate Similarity	0.8387	NPC474247
Intermediate Similarity	0.8387	NPC474035
Intermediate Similarity	0.8387	NPC81386
Intermediate Similarity	0.837	NPC30515
Intermediate Similarity	0.837	NPC472197
Intermediate Similarity	0.837	NPC184463
Intermediate Similarity	0.8351	NPC473596
Intermediate Similarity	0.8333	NPC474765
Intermediate Similarity	0.8315	NPC471494
Intermediate Similarity	0.8315	NPC182383
Intermediate Similarity	0.8283	NPC476740
Intermediate Similarity	0.8283	NPC476738
Intermediate Similarity	0.828	NPC125674
Intermediate Similarity	0.828	NPC475912
Intermediate Similarity	0.828	NPC228451
Intermediate Similarity	0.828	NPC475838
Intermediate Similarity	0.8265	NPC309398
Intermediate Similarity	0.8261	NPC474761
Intermediate Similarity	0.8261	NPC476004
Intermediate Similarity	0.8261	NPC177668
Intermediate Similarity	0.8261	NPC473448
Intermediate Similarity	0.8261	NPC475748
Intermediate Similarity	0.8261	NPC51004
Intermediate Similarity	0.8261	NPC473619
Intermediate Similarity	0.8242	NPC280621
Intermediate Similarity	0.8242	NPC20339
Intermediate Similarity	0.8242	NPC48338
Intermediate Similarity	0.8242	NPC40376
Intermediate Similarity	0.8242	NPC281516
Intermediate Similarity	0.8242	NPC21208
Intermediate Similarity	0.8242	NPC233551
Intermediate Similarity	0.8229	NPC255592
Intermediate Similarity	0.8229	NPC473326
Intermediate Similarity	0.8229	NPC187761
Intermediate Similarity	0.8229	NPC308567
Intermediate Similarity	0.8229	NPC261377
Intermediate Similarity	0.8229	NPC83895
Intermediate Similarity	0.8222	NPC311163
Intermediate Similarity	0.8222	NPC164393
Intermediate Similarity	0.8222	NPC469483
Intermediate Similarity	0.8211	NPC54731
Intermediate Similarity	0.8211	NPC255410
Intermediate Similarity	0.8211	NPC473859
Intermediate Similarity	0.8211	NPC230800
Intermediate Similarity	0.8211	NPC306041
Intermediate Similarity	0.8202	NPC186155
Intermediate Similarity	0.8202	NPC243618
Intermediate Similarity	0.8202	NPC474776
Intermediate Similarity	0.8202	NPC9868
Intermediate Similarity	0.8202	NPC70424
Intermediate Similarity	0.8202	NPC72464
Intermediate Similarity	0.8202	NPC78673
Intermediate Similarity	0.8202	NPC160517
Intermediate Similarity	0.8191	NPC303942
Intermediate Similarity	0.8191	NPC71589
Intermediate Similarity	0.8191	NPC57405
Intermediate Similarity	0.8182	NPC472748
Intermediate Similarity	0.8172	NPC473321
Intermediate Similarity	0.8172	NPC472199
Intermediate Similarity	0.8152	NPC307411
Intermediate Similarity	0.8152	NPC133450
Intermediate Similarity	0.8144	NPC288876
Intermediate Similarity	0.8132	NPC178215
Intermediate Similarity	0.8132	NPC248602
Intermediate Similarity	0.8125	NPC120299
Intermediate Similarity	0.8118	NPC469880
Intermediate Similarity	0.8111	NPC120398
Intermediate Similarity	0.8111	NPC137033
Intermediate Similarity	0.8111	NPC471567
Intermediate Similarity	0.8111	NPC477014
Intermediate Similarity	0.8111	NPC477013
Intermediate Similarity	0.8111	NPC329838
Intermediate Similarity	0.8111	NPC329615
Intermediate Similarity	0.8105	NPC272050
Intermediate Similarity	0.8105	NPC475659
Intermediate Similarity	0.8105	NPC469583
Intermediate Similarity	0.8105	NPC300710
Intermediate Similarity	0.81	NPC472751
Intermediate Similarity	0.81	NPC472749
Intermediate Similarity	0.809	NPC231601
Intermediate Similarity	0.809	NPC69469
Intermediate Similarity	0.809	NPC11620
Intermediate Similarity	0.8085	NPC273579
Intermediate Similarity	0.8085	NPC295204
Intermediate Similarity	0.8085	NPC162205
Intermediate Similarity	0.8085	NPC288240
Intermediate Similarity	0.8085	NPC179746
Intermediate Similarity	0.8085	NPC81419
Intermediate Similarity	0.8081	NPC475367
Intermediate Similarity	0.8081	NPC472750
Intermediate Similarity	0.8081	NPC473816
Intermediate Similarity	0.8081	NPC472747
Intermediate Similarity	0.8081	NPC474581
Intermediate Similarity	0.8068	NPC79277
Intermediate Similarity	0.8068	NPC475481
Intermediate Similarity	0.8068	NPC474894
Intermediate Similarity	0.8065	NPC313670
Intermediate Similarity	0.8065	NPC239517
Intermediate Similarity	0.8061	NPC476270
Intermediate Similarity	0.8061	NPC164598
Intermediate Similarity	0.8061	NPC473332
Intermediate Similarity	0.8061	NPC474339
Intermediate Similarity	0.8046	NPC139712
Intermediate Similarity	0.8043	NPC227379
Intermediate Similarity	0.8043	NPC202672
Intermediate Similarity	0.8043	NPC473905
Intermediate Similarity	0.8043	NPC320458
Intermediate Similarity	0.8043	NPC201046
Intermediate Similarity	0.8043	NPC89001
Intermediate Similarity	0.8043	NPC153805
Intermediate Similarity	0.8043	NPC474471
Intermediate Similarity	0.8041	NPC475653
Intermediate Similarity	0.8041	NPC472015
Intermediate Similarity	0.8041	NPC187268
Intermediate Similarity	0.8041	NPC474213
Intermediate Similarity	0.8023	NPC84360
Intermediate Similarity	0.8022	NPC232555
Intermediate Similarity	0.8022	NPC134865
Intermediate Similarity	0.8022	NPC62118
Intermediate Similarity	0.8022	NPC103523
Intermediate Similarity	0.8022	NPC47220
Intermediate Similarity	0.8022	NPC142117
Intermediate Similarity	0.8022	NPC61527
Intermediate Similarity	0.8022	NPC186332
Intermediate Similarity	0.8022	NPC231096
Intermediate Similarity	0.8022	NPC122502
Intermediate Similarity	0.8022	NPC475581
Intermediate Similarity	0.8022	NPC477015
Intermediate Similarity	0.8022	NPC107717
Intermediate Similarity	0.8022	NPC114694
Intermediate Similarity	0.8022	NPC171174
Intermediate Similarity	0.8022	NPC240695
Intermediate Similarity	0.8021	NPC472996
Intermediate Similarity	0.8021	NPC472995
Intermediate Similarity	0.8021	NPC143446
Intermediate Similarity	0.8021	NPC472997
Intermediate Similarity	0.802	NPC326994
Intermediate Similarity	0.802	NPC477513
Intermediate Similarity	0.802	NPC324327
Intermediate Similarity	0.802	NPC194620
Intermediate Similarity	0.802	NPC72813
Intermediate Similarity	0.802	NPC474421
Intermediate Similarity	0.8	NPC472198
Intermediate Similarity	0.8	NPC256368
Intermediate Similarity	0.8	NPC163093
Intermediate Similarity	0.8	NPC156804
Intermediate Similarity	0.7981	NPC317687
Intermediate Similarity	0.798	NPC471148
Intermediate Similarity	0.798	NPC472754
Intermediate Similarity	0.7979	NPC158061
Intermediate Similarity	0.7979	NPC470379
Intermediate Similarity	0.7979	NPC12172
Intermediate Similarity	0.7979	NPC470373
Intermediate Similarity	0.7979	NPC208886
Intermediate Similarity	0.7978	NPC474291
Intermediate Similarity	0.7959	NPC475949
Intermediate Similarity	0.7957	NPC318963
Intermediate Similarity	0.7957	NPC474032
Intermediate Similarity	0.7957	NPC81778
Intermediate Similarity	0.7957	NPC42598
Intermediate Similarity	0.7957	NPC91067
Intermediate Similarity	0.7957	NPC93794
Intermediate Similarity	0.7957	NPC20621
Intermediate Similarity	0.7957	NPC477011
Intermediate Similarity	0.7957	NPC477017
Intermediate Similarity	0.7957	NPC477016
Intermediate Similarity	0.7957	NPC40066
Intermediate Similarity	0.7957	NPC473504
Intermediate Similarity	0.7955	NPC233377
Intermediate Similarity	0.7941	NPC473807
Intermediate Similarity	0.7941	NPC474664
Intermediate Similarity	0.7941	NPC169888
Intermediate Similarity	0.7941	NPC177524
Intermediate Similarity	0.7941	NPC392
Intermediate Similarity	0.7941	NPC193765
Intermediate Similarity	0.7941	NPC233379
Intermediate Similarity	0.7941	NPC327286
Intermediate Similarity	0.7941	NPC219900
Intermediate Similarity	0.7941	NPC55972
Intermediate Similarity	0.7941	NPC14862

Drug Structure

NPD46 OpenBabel08201723032D 77 78 0 0 1 0 0 0 0 0999 V2000 16.8564 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7846 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9186 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6506 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0526 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5167 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1865 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3827 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3205 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9904 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7224 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8564 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 -5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3923 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1244 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6603 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.2487 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5885 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2583 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2487 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1147 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 18.5885 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4545 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 -2.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 -10.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -9.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 -10.6340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1962 -10.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8301 -12.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0981 -11.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5622 -12.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -13.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -12.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0622 -11.6340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3301 -10.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2321 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -14.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -13.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -11.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -12.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -3.4385 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 10.6603 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -10.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -14.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -12.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 22 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 17 2 1 6 0 0 0 17 18 1 0 0 0 0 18 3 1 1 0 0 0 18 27 1 0 0 0 0 19 14 1 6 0 0 0 19 24 1 0 0 0 0 20 12 1 6 0 0 0 20 25 1 0 0 0 0 20 34 1 0 0 0 0 21 14 1 1 0 0 0 21 26 1 0 0 0 0 21 35 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 30 2 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 1 0 0 0 25 32 1 1 0 0 0 26 17 1 6 0 0 0 26 35 1 0 0 0 0 27 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 36 51 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 1 0 0 0 0 45 57 1 0 0 0 0 46 68 1 0 0 0 0 47 51 1 0 0 0 0 48 51 2 0 0 0 0 48 58 1 0 0 0 0 50 54 1 0 0 0 0 50 69 1 0 0 0 0 52 37 1 6 0 0 0 52 53 1 0 0 0 0 53 38 1 1 0 0 0 53 62 1 0 0 0 0 54 49 1 6 0 0 0 54 59 1 0 0 0 0 55 47 1 6 0 0 0 55 60 1 0 0 0 0 55 69 1 0 0 0 0 56 49 1 1 0 0 0 56 61 1 0 0 0 0 56 70 1 0 0 0 0 57 63 2 0 0 0 0 57 64 1 0 0 0 0 58 65 2 0 0 0 0 58 68 1 0 0 0 0 59 60 1 0 0 0 0 59 66 1 1 0 0 0 60 67 1 1 0 0 0 61 52 1 6 0 0 0 61 70 1 0 0 0 0 62 75 1 0 0 0 0 66 76 1 0 0 0 0 67 77 1 0 0 0 0 M CHG 3 29 -1 64 -1 71 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	499.29
ALogP	-3.6661
MLogP	3.33
XLogP	1.97
HDA	9
HBD	3
Rotatable Bonds	24
TPSA	148.88
RO5 Violation	1