NPASS drugs

Drug Information

Drug ID:	NPD3199
Drug Name:
Molecular Formula:	C18H35IO2
Canonical SMILES:	CCCCCCCCCC(CCCCCCCC(=O)O)I
Standard InCHI:	"InChI=1S/C18H35IO2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17H,2-16H2,1H3,(H,20,21)"
Standard InCHIKey:	QLENVUBDLCZSPR-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3199

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	156255
0.1-0.2	49524
0.2-0.3	4405
0.3-0.4	770
0.4-0.5	466
0.5-0.6	143
0.6-0.7	22
0.7-0.8	35
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.7667	NPC152339
Intermediate Similarity	0.7143	NPC605210
Intermediate Similarity	0.7143	NPC96146
Intermediate Similarity	0.7143	NPC19047
Intermediate Similarity	0.7143	NPC72394
Intermediate Similarity	0.7143	NPC604218
Intermediate Similarity	0.7143	NPC261080
Intermediate Similarity	0.7143	NPC608084
Intermediate Similarity	0.7143	NPC258000
Intermediate Similarity	0.7143	NPC37132
Intermediate Similarity	0.7143	NPC92656
Intermediate Similarity	0.7143	NPC602184
Intermediate Similarity	0.7143	NPC605254
Intermediate Similarity	0.7143	NPC603559
Intermediate Similarity	0.7143	NPC171382
Intermediate Similarity	0.7143	NPC165208
Intermediate Similarity	0.7143	NPC52607
Intermediate Similarity	0.7143	NPC301696
Intermediate Similarity	0.7143	NPC196924
Intermediate Similarity	0.7143	NPC307783
Intermediate Similarity	0.7143	NPC154186
Intermediate Similarity	0.7143	NPC149184
Intermediate Similarity	0.7143	NPC602818
Intermediate Similarity	0.7143	NPC115061
Intermediate Similarity	0.7143	NPC42926
Intermediate Similarity	0.7143	NPC236566
Intermediate Similarity	0.7143	NPC611698
Intermediate Similarity	0.7143	NPC251059
Intermediate Similarity	0.7143	NPC300228
Intermediate Similarity	0.7143	NPC283274
Intermediate Similarity	0.7143	NPC32021
Intermediate Similarity	0.7143	NPC165967
Intermediate Similarity	0.7143	NPC14227
Intermediate Similarity	0.7143	NPC576959
Intermediate Similarity	0.7143	NPC590628
Remote Similarity	0.6786	NPC155263
Remote Similarity	0.6471	NPC104840
Remote Similarity	0.6471	NPC602547
Remote Similarity	0.6111	NPC548847
Remote Similarity	0.6071	NPC214610
Remote Similarity	0.6071	NPC118968
Remote Similarity	0.6071	NPC52334
Remote Similarity	0.6071	NPC183424
Remote Similarity	0.6071	NPC52290
Remote Similarity	0.6071	NPC294085
Remote Similarity	0.6071	NPC181399
Remote Similarity	0.6071	NPC530877
Remote Similarity	0.6071	NPC535934
Remote Similarity	0.6071	NPC564299
Remote Similarity	0.6071	NPC607179
Remote Similarity	0.6071	NPC611942
Remote Similarity	0.6061	NPC146197
Remote Similarity	0.6	NPC188732
Remote Similarity	0.6	NPC503962
Remote Similarity	0.6	NPC553960
Remote Similarity	0.6	NPC561344
Remote Similarity	0.6	NPC574217
Remote Similarity	0.5882	NPC199379
Remote Similarity	0.5882	NPC36881
Remote Similarity	0.5882	NPC289536
Remote Similarity	0.5882	NPC604933
Remote Similarity	0.5882	NPC43360
Remote Similarity	0.5882	NPC143827
Remote Similarity	0.5882	NPC36061
Remote Similarity	0.5882	NPC24340
Remote Similarity	0.5882	NPC69510
Remote Similarity	0.5882	NPC28878
Remote Similarity	0.5882	NPC77272
Remote Similarity	0.5882	NPC8219
Remote Similarity	0.5882	NPC189634
Remote Similarity	0.5882	NPC120649
Remote Similarity	0.5882	NPC237837
Remote Similarity	0.5882	NPC257978
Remote Similarity	0.5882	NPC290563
Remote Similarity	0.5882	NPC139029
Remote Similarity	0.5882	NPC139588
Remote Similarity	0.5882	NPC109266
Remote Similarity	0.5882	NPC16311
Remote Similarity	0.5882	NPC236592
Remote Similarity	0.5882	NPC48918
Remote Similarity	0.5882	NPC115124
Remote Similarity	0.5882	NPC281972
Remote Similarity	0.5882	NPC151250
Remote Similarity	0.5882	NPC288651
Remote Similarity	0.5882	NPC126750
Remote Similarity	0.5882	NPC53254
Remote Similarity	0.5882	NPC327861
Remote Similarity	0.5882	NPC182767
Remote Similarity	0.5882	NPC187347
Remote Similarity	0.5882	NPC236119
Remote Similarity	0.5882	NPC237641
Remote Similarity	0.5882	NPC240731
Remote Similarity	0.5882	NPC611845
Remote Similarity	0.5882	NPC114627
Remote Similarity	0.5882	NPC220352
Remote Similarity	0.5882	NPC269301
Remote Similarity	0.5882	NPC308088
Remote Similarity	0.5882	NPC261874
Remote Similarity	0.5882	NPC87564
Remote Similarity	0.5882	NPC247835
Remote Similarity	0.5882	NPC13059
Remote Similarity	0.5882	NPC166441
Remote Similarity	0.5882	NPC195102
Remote Similarity	0.5882	NPC208674
Remote Similarity	0.5882	NPC107467
Remote Similarity	0.5882	NPC40071
Remote Similarity	0.5882	NPC311512
Remote Similarity	0.5882	NPC299515
Remote Similarity	0.5882	NPC179894
Remote Similarity	0.5882	NPC143716
Remote Similarity	0.5882	NPC492690
Remote Similarity	0.5882	NPC496486
Remote Similarity	0.5882	NPC505823
Remote Similarity	0.5882	NPC506628
Remote Similarity	0.5882	NPC513275
Remote Similarity	0.5882	NPC521052
Remote Similarity	0.5882	NPC523352
Remote Similarity	0.5882	NPC528311
Remote Similarity	0.5882	NPC540165
Remote Similarity	0.5882	NPC545437
Remote Similarity	0.5882	NPC547298
Remote Similarity	0.5882	NPC556218
Remote Similarity	0.5882	NPC559001
Remote Similarity	0.5882	NPC560800
Remote Similarity	0.5882	NPC564209
Remote Similarity	0.5882	NPC579146
Remote Similarity	0.5882	NPC583873
Remote Similarity	0.5882	NPC586506
Remote Similarity	0.5882	NPC591503
Remote Similarity	0.5882	NPC593138
Remote Similarity	0.5882	NPC593584
Remote Similarity	0.5862	NPC175342
Remote Similarity	0.5862	NPC124318
Remote Similarity	0.5714	NPC61803
Remote Similarity	0.5714	NPC601550
Remote Similarity	0.5714	NPC74845
Remote Similarity	0.5714	NPC604573
Remote Similarity	0.5714	NPC212428
Remote Similarity	0.5714	NPC268826
Remote Similarity	0.5714	NPC91620
Remote Similarity	0.5714	NPC181769
Remote Similarity	0.5714	NPC594571
Remote Similarity	0.5714	NPC317381
Remote Similarity	0.5714	NPC23333
Remote Similarity	0.5714	NPC610610
Remote Similarity	0.5714	NPC497048
Remote Similarity	0.5714	NPC502005
Remote Similarity	0.5714	NPC516024
Remote Similarity	0.5714	NPC528434
Remote Similarity	0.5714	NPC540855
Remote Similarity	0.5714	NPC551062
Remote Similarity	0.5714	NPC569679
Remote Similarity	0.5714	NPC582975
Remote Similarity	0.5714	NPC584741
Remote Similarity	0.5714	NPC587880
Remote Similarity	0.5714	NPC590561
Remote Similarity	0.5714	NPC595826
Remote Similarity	0.5714	NPC608694
Remote Similarity	0.5588	NPC185019
Remote Similarity	0.5588	NPC104729
Remote Similarity	0.5588	NPC605284
Remote Similarity	0.5588	NPC219485
Remote Similarity	0.5588	NPC524105
Remote Similarity	0.5588	NPC525990
Remote Similarity	0.5588	NPC546242
Remote Similarity	0.5588	NPC547234
Remote Similarity	0.5588	NPC580229
Remote Similarity	0.5588	NPC589256
Remote Similarity	0.5588	NPC596787
Remote Similarity	0.5556	NPC140604
Remote Similarity	0.5556	NPC186735
Remote Similarity	0.5556	NPC325266
Remote Similarity	0.5556	NPC13115
Remote Similarity	0.5556	NPC87394
Remote Similarity	0.5556	NPC20408
Remote Similarity	0.5556	NPC324004
Remote Similarity	0.5556	NPC169883
Remote Similarity	0.5556	NPC328497
Remote Similarity	0.5556	NPC293927
Remote Similarity	0.5556	NPC189646
Remote Similarity	0.5556	NPC492359
Remote Similarity	0.5556	NPC502036
Remote Similarity	0.5556	NPC504878
Remote Similarity	0.5556	NPC505474
Remote Similarity	0.5556	NPC532616
Remote Similarity	0.5556	NPC545341
Remote Similarity	0.5556	NPC568051
Remote Similarity	0.5556	NPC610603
Remote Similarity	0.5455	NPC7086
Remote Similarity	0.5455	NPC172307
Remote Similarity	0.5455	NPC55023
Remote Similarity	0.5455	NPC21844
Remote Similarity	0.5455	NPC65265
Remote Similarity	0.5455	NPC74789
Remote Similarity	0.5455	NPC65314
Remote Similarity	0.5455	NPC555809
Remote Similarity	0.5455	NPC584522
Remote Similarity	0.5455	NPC597616
Remote Similarity	0.5429	NPC129972
Remote Similarity	0.5429	NPC301528

Drug Structure

NPD3199 OpenBabel08211702562D 22 21 0 0 1 0 0 0 0 0999 V2000 14.7224 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 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 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009888
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	128689
ChEBI
CAS Number

Drug Properties

Molecular Weight	410.17
ALogP	-2.816
MLogP	3.11
XLogP	8.472
HDA	2
HBD	1
Rotatable Bonds	19
TPSA	37.3
RO5 Violation	2