NPASS drugs

Drug Information

Drug ID:	NPD28
Drug Name:	Copper Oleinate
Molecular Formula:	2C18H34O2.Cu
Canonical SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)[O-].CCCCCCCC/C=CCCCCCCCC(=O)[O-].[Cu+2]
Standard InCHI:	"InChI=1S/2C18H34O2.Cu/c21-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h29-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*10-9-;"
Standard InCHIKey:	SVOAENZIOKPANY-CVBJKYQLSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD28

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	160377
0.1-0.2	43169
0.2-0.3	6089
0.3-0.4	1256
0.4-0.5	548
0.5-0.6	126
0.6-0.7	17
0.7-0.8	33
0.8-0.85	3
0.85-0.9	6
0.9-0.95	1
0.95-1	14

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC136635
High Similarity	1.0	NPC7106
High Similarity	1.0	NPC187546
High Similarity	1.0	NPC257435
High Similarity	1.0	NPC316541
High Similarity	1.0	NPC329112
High Similarity	1.0	NPC318073
High Similarity	1.0	NPC245424
High Similarity	1.0	NPC56432
High Similarity	1.0	NPC262968
High Similarity	1.0	NPC27226
High Similarity	0.96	NPC4891
High Similarity	0.96	NPC159177
High Similarity	0.96	NPC116003
High Similarity	0.9231	NPC48840
High Similarity	0.8929	NPC270329
High Similarity	0.8929	NPC223695
High Similarity	0.8929	NPC85812
High Similarity	0.8929	NPC224227
High Similarity	0.8889	NPC325643
High Similarity	0.8571	NPC321063
Intermediate Similarity	0.8214	NPC230702
Intermediate Similarity	0.8214	NPC105036
Intermediate Similarity	0.8214	NPC184171
Intermediate Similarity	0.7931	NPC317416
Intermediate Similarity	0.7667	NPC121921
Intermediate Similarity	0.7667	NPC294548
Intermediate Similarity	0.7667	NPC320763
Intermediate Similarity	0.76	NPC323387
Intermediate Similarity	0.76	NPC76899
Intermediate Similarity	0.76	NPC296258
Intermediate Similarity	0.76	NPC151453
Intermediate Similarity	0.76	NPC154185
Intermediate Similarity	0.76	NPC184924
Intermediate Similarity	0.76	NPC56913
Intermediate Similarity	0.76	NPC155904
Intermediate Similarity	0.76	NPC209971
Intermediate Similarity	0.76	NPC315459
Intermediate Similarity	0.76	NPC76443
Intermediate Similarity	0.76	NPC279028
Intermediate Similarity	0.76	NPC208620
Intermediate Similarity	0.76	NPC67462
Intermediate Similarity	0.76	NPC261081
Intermediate Similarity	0.76	NPC193771
Intermediate Similarity	0.76	NPC301583
Intermediate Similarity	0.76	NPC201182
Intermediate Similarity	0.76	NPC286657
Intermediate Similarity	0.76	NPC156630
Intermediate Similarity	0.7333	NPC287980
Intermediate Similarity	0.7333	NPC319027
Intermediate Similarity	0.7333	NPC328364
Intermediate Similarity	0.7333	NPC15611
Intermediate Similarity	0.7241	NPC180436
Intermediate Similarity	0.7241	NPC38105
Intermediate Similarity	0.7241	NPC256696
Intermediate Similarity	0.72	NPC305846
Intermediate Similarity	0.7097	NPC100165
Remote Similarity	0.6944	NPC135642
Remote Similarity	0.6897	NPC230348
Remote Similarity	0.6786	NPC316333
Remote Similarity	0.6786	NPC91944
Remote Similarity	0.6786	NPC93076
Remote Similarity	0.6786	NPC269680
Remote Similarity	0.64	NPC325397
Remote Similarity	0.64	NPC281694
Remote Similarity	0.64	NPC214608
Remote Similarity	0.64	NPC320684
Remote Similarity	0.64	NPC323458
Remote Similarity	0.64	NPC317226
Remote Similarity	0.64	NPC22821
Remote Similarity	0.6316	NPC326266
Remote Similarity	0.6154	NPC244690
Remote Similarity	0.6154	NPC332988
Remote Similarity	0.6	NPC49200
Remote Similarity	0.5938	NPC199379
Remote Similarity	0.5938	NPC36881
Remote Similarity	0.5938	NPC289536
Remote Similarity	0.5938	NPC604933
Remote Similarity	0.5938	NPC43360
Remote Similarity	0.5938	NPC143827
Remote Similarity	0.5938	NPC36061
Remote Similarity	0.5938	NPC69510
Remote Similarity	0.5938	NPC28878
Remote Similarity	0.5938	NPC77272
Remote Similarity	0.5938	NPC189634
Remote Similarity	0.5938	NPC120649
Remote Similarity	0.5938	NPC237837
Remote Similarity	0.5938	NPC257978
Remote Similarity	0.5938	NPC290563
Remote Similarity	0.5938	NPC139029
Remote Similarity	0.5938	NPC139588
Remote Similarity	0.5938	NPC109266
Remote Similarity	0.5938	NPC16311
Remote Similarity	0.5938	NPC236592
Remote Similarity	0.5938	NPC48918
Remote Similarity	0.5938	NPC115124
Remote Similarity	0.5938	NPC281972
Remote Similarity	0.5938	NPC151250
Remote Similarity	0.5938	NPC288651
Remote Similarity	0.5938	NPC126750
Remote Similarity	0.5938	NPC182767
Remote Similarity	0.5938	NPC187347
Remote Similarity	0.5938	NPC236119
Remote Similarity	0.5938	NPC237641
Remote Similarity	0.5938	NPC240731
Remote Similarity	0.5938	NPC611845
Remote Similarity	0.5938	NPC114627
Remote Similarity	0.5938	NPC21519
Remote Similarity	0.5938	NPC220352
Remote Similarity	0.5938	NPC269301
Remote Similarity	0.5938	NPC308088
Remote Similarity	0.5938	NPC261874
Remote Similarity	0.5938	NPC87564
Remote Similarity	0.5938	NPC247835
Remote Similarity	0.5938	NPC13059
Remote Similarity	0.5938	NPC166441
Remote Similarity	0.5938	NPC195102
Remote Similarity	0.5938	NPC208674
Remote Similarity	0.5938	NPC40071
Remote Similarity	0.5938	NPC311512
Remote Similarity	0.5938	NPC299515
Remote Similarity	0.5938	NPC179894
Remote Similarity	0.5938	NPC143716
Remote Similarity	0.5938	NPC492690
Remote Similarity	0.5938	NPC496486
Remote Similarity	0.5938	NPC505823
Remote Similarity	0.5938	NPC506628
Remote Similarity	0.5938	NPC513275
Remote Similarity	0.5938	NPC521052
Remote Similarity	0.5938	NPC523352
Remote Similarity	0.5938	NPC528311
Remote Similarity	0.5938	NPC540165
Remote Similarity	0.5938	NPC545437
Remote Similarity	0.5938	NPC547298
Remote Similarity	0.5938	NPC556218
Remote Similarity	0.5938	NPC559001
Remote Similarity	0.5938	NPC560800
Remote Similarity	0.5938	NPC564209
Remote Similarity	0.5938	NPC579146
Remote Similarity	0.5938	NPC583873
Remote Similarity	0.5938	NPC586506
Remote Similarity	0.5938	NPC591503
Remote Similarity	0.5938	NPC593138
Remote Similarity	0.5938	NPC593584
Remote Similarity	0.5758	NPC92443
Remote Similarity	0.5758	NPC212428
Remote Similarity	0.5758	NPC102281
Remote Similarity	0.5758	NPC218761
Remote Similarity	0.5758	NPC191061
Remote Similarity	0.5758	NPC502005
Remote Similarity	0.5758	NPC528434
Remote Similarity	0.5758	NPC551062
Remote Similarity	0.5758	NPC590561
Remote Similarity	0.575	NPC320643
Remote Similarity	0.5641	NPC106045
Remote Similarity	0.5625	NPC185019
Remote Similarity	0.5625	NPC104729
Remote Similarity	0.5625	NPC605284
Remote Similarity	0.5625	NPC219485
Remote Similarity	0.5625	NPC524105
Remote Similarity	0.5625	NPC525990
Remote Similarity	0.5625	NPC546242
Remote Similarity	0.5625	NPC547234
Remote Similarity	0.5625	NPC580229
Remote Similarity	0.5625	NPC589256
Remote Similarity	0.5625	NPC596787
Remote Similarity	0.561	NPC324970
Remote Similarity	0.5588	NPC255837
Remote Similarity	0.5588	NPC168211
Remote Similarity	0.5455	NPC88489
Remote Similarity	0.5455	NPC87433
Remote Similarity	0.5455	NPC322576
Remote Similarity	0.5455	NPC10068
Remote Similarity	0.5455	NPC32319
Remote Similarity	0.5455	NPC92114
Remote Similarity	0.5455	NPC67788
Remote Similarity	0.5455	NPC137351
Remote Similarity	0.5455	NPC322636
Remote Similarity	0.5455	NPC12154
Remote Similarity	0.5455	NPC12050
Remote Similarity	0.5455	NPC509648
Remote Similarity	0.5455	NPC514527
Remote Similarity	0.5455	NPC515911
Remote Similarity	0.5455	NPC520433
Remote Similarity	0.5455	NPC523776
Remote Similarity	0.5455	NPC544158
Remote Similarity	0.5455	NPC550526
Remote Similarity	0.5455	NPC584501
Remote Similarity	0.5429	NPC285196
Remote Similarity	0.5429	NPC217649
Remote Similarity	0.5429	NPC196907
Remote Similarity	0.5429	NPC5326
Remote Similarity	0.5429	NPC8793
Remote Similarity	0.5429	NPC135194
Remote Similarity	0.5429	NPC154245
Remote Similarity	0.5429	NPC268221
Remote Similarity	0.5429	NPC609529
Remote Similarity	0.5429	NPC611009
Remote Similarity	0.5429	NPC136785
Remote Similarity	0.5429	NPC189438

Drug Structure

NPD28 OpenBabel08201723032D 41 38 0 0 0 0 0 0 0 0999 V2000 11.7583 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.2224 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8782 -1.1562 0.0000 Cu 0 2 0 0 0 15 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 M CHG 3 20 -1 40 -1 41 2 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	281.25
ALogP	-3.0205
MLogP	3.22
XLogP	7.711
HDA	2
HBD	0
Rotatable Bonds	17
TPSA	40.13
RO5 Violation	2