NPASS drugs

Drug Information

Drug ID:	NPD1623
Drug Name:	Etofylline Nicotinate
Molecular Formula:	C15H15N5O4
Canonical SMILES:	O=C(c1cccnc1)OCCn1cnc2c1c(=O)n(C)c(=O)n2C
Standard InCHI:	InChI=1S/C15H15N5O4/c1-18-12-11(13(21)19(2)15(18)23)20(9-17-12)6-7-24-14(22)10-4-3-5-16-8-10/h3-5,8-9H,6-7H2,1-2H3
Standard InCHIKey:	ZWIAODBBEZGVPY-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1623

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	446
0.1-0.2	6276
0.2-0.3	9365
0.3-0.4	10761
0.4-0.5	1908
0.5-0.6	1606
0.6-0.7	512
0.7-0.8	16
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7358	NPC107287
Intermediate Similarity	0.7306	NPC123839
Intermediate Similarity	0.7264	NPC249614
Intermediate Similarity	0.724	NPC118940
Intermediate Similarity	0.7215	NPC266249
Intermediate Similarity	0.7179	NPC312860
Intermediate Similarity	0.7169	NPC243850
Intermediate Similarity	0.715	NPC112741
Intermediate Similarity	0.7143	NPC263455
Intermediate Similarity	0.7083	NPC103361
Intermediate Similarity	0.7083	NPC123395
Intermediate Similarity	0.7067	NPC147983
Intermediate Similarity	0.7067	NPC177996
Intermediate Similarity	0.7064	NPC57398
Intermediate Similarity	0.7056	NPC135950
Intermediate Similarity	0.7022	NPC477979
Remote Similarity	0.6996	NPC116622
Remote Similarity	0.6995	NPC230085
Remote Similarity	0.6995	NPC159630
Remote Similarity	0.6971	NPC317010
Remote Similarity	0.6954	NPC472260
Remote Similarity	0.6927	NPC273532
Remote Similarity	0.691	NPC107160
Remote Similarity	0.6895	NPC74619
Remote Similarity	0.6869	NPC469489
Remote Similarity	0.6852	NPC198673
Remote Similarity	0.683	NPC116555
Remote Similarity	0.6827	NPC476419
Remote Similarity	0.6814	NPC242923
Remote Similarity	0.6804	NPC474916
Remote Similarity	0.6798	NPC50511
Remote Similarity	0.6771	NPC132539
Remote Similarity	0.6771	NPC472259
Remote Similarity	0.6751	NPC260434
Remote Similarity	0.6744	NPC472289
Remote Similarity	0.673	NPC40530
Remote Similarity	0.673	NPC314281
Remote Similarity	0.6727	NPC239954
Remote Similarity	0.6727	NPC168911
Remote Similarity	0.6714	NPC285923
Remote Similarity	0.6714	NPC207851
Remote Similarity	0.6712	NPC109922
Remote Similarity	0.6701	NPC167400
Remote Similarity	0.6697	NPC81535
Remote Similarity	0.6696	NPC289086
Remote Similarity	0.6682	NPC282103
Remote Similarity	0.6682	NPC311282
Remote Similarity	0.6667	NPC244425
Remote Similarity	0.6667	NPC471197
Remote Similarity	0.6667	NPC15384
Remote Similarity	0.6652	NPC472070
Remote Similarity	0.6638	NPC471198
Remote Similarity	0.6636	NPC79356
Remote Similarity	0.6636	NPC102592
Remote Similarity	0.6618	NPC41717
Remote Similarity	0.6609	NPC308906
Remote Similarity	0.6609	NPC282247
Remote Similarity	0.6587	NPC470894
Remote Similarity	0.6573	NPC61011
Remote Similarity	0.6573	NPC73994
Remote Similarity	0.6568	NPC64216
Remote Similarity	0.6565	NPC318299
Remote Similarity	0.6561	NPC77061
Remote Similarity	0.6558	NPC46895
Remote Similarity	0.6547	NPC474767
Remote Similarity	0.6542	NPC21461
Remote Similarity	0.654	NPC317054
Remote Similarity	0.6538	NPC315804
Remote Similarity	0.6538	NPC313804
Remote Similarity	0.6537	NPC89508
Remote Similarity	0.6537	NPC165837
Remote Similarity	0.6537	NPC317752
Remote Similarity	0.6535	NPC287208
Remote Similarity	0.6535	NPC285192
Remote Similarity	0.6532	NPC106824
Remote Similarity	0.653	NPC138370
Remote Similarity	0.653	NPC210123
Remote Similarity	0.6529	NPC182222
Remote Similarity	0.6524	NPC312645
Remote Similarity	0.6524	NPC267811
Remote Similarity	0.652	NPC238457
Remote Similarity	0.6518	NPC121327
Remote Similarity	0.6504	NPC171393
Remote Similarity	0.6504	NPC295452
Remote Similarity	0.6502	NPC212213
Remote Similarity	0.65	NPC69843
Remote Similarity	0.6498	NPC229893
Remote Similarity	0.6498	NPC122436
Remote Similarity	0.6494	NPC471194
Remote Similarity	0.6494	NPC471193
Remote Similarity	0.6491	NPC156044
Remote Similarity	0.6491	NPC316403
Remote Similarity	0.6489	NPC54537
Remote Similarity	0.6486	NPC472116
Remote Similarity	0.6485	NPC186351
Remote Similarity	0.6481	NPC36405
Remote Similarity	0.6479	NPC83774
Remote Similarity	0.6473	NPC284338
Remote Similarity	0.6473	NPC313421
Remote Similarity	0.6463	NPC476525
Remote Similarity	0.6462	NPC469529
Remote Similarity	0.646	NPC143977
Remote Similarity	0.6457	NPC63109
Remote Similarity	0.645	NPC54981
Remote Similarity	0.6446	NPC328924
Remote Similarity	0.6444	NPC79223
Remote Similarity	0.6435	NPC174758
Remote Similarity	0.6435	NPC174672
Remote Similarity	0.6422	NPC6865
Remote Similarity	0.6422	NPC153980
Remote Similarity	0.6422	NPC118084
Remote Similarity	0.6418	NPC302159
Remote Similarity	0.6417	NPC323244
Remote Similarity	0.641	NPC207531
Remote Similarity	0.641	NPC471192
Remote Similarity	0.6408	NPC124276
Remote Similarity	0.6406	NPC284678
Remote Similarity	0.6404	NPC12944
Remote Similarity	0.6404	NPC25442
Remote Similarity	0.6404	NPC327592
Remote Similarity	0.6402	NPC28848
Remote Similarity	0.6402	NPC14325
Remote Similarity	0.6398	NPC168209
Remote Similarity	0.6397	NPC148889
Remote Similarity	0.6395	NPC54744
Remote Similarity	0.6391	NPC82548
Remote Similarity	0.639	NPC298288
Remote Similarity	0.6388	NPC472063
Remote Similarity	0.6388	NPC472062
Remote Similarity	0.6388	NPC472069
Remote Similarity	0.6383	NPC477908
Remote Similarity	0.6383	NPC206343
Remote Similarity	0.6382	NPC30540
Remote Similarity	0.6381	NPC114637
Remote Similarity	0.6379	NPC72956
Remote Similarity	0.6377	NPC113812
Remote Similarity	0.6376	NPC309498
Remote Similarity	0.6376	NPC317373
Remote Similarity	0.6376	NPC295158
Remote Similarity	0.6372	NPC12649
Remote Similarity	0.6371	NPC477901
Remote Similarity	0.6367	NPC150447
Remote Similarity	0.6364	NPC75544
Remote Similarity	0.6364	NPC472752
Remote Similarity	0.636	NPC317701
Remote Similarity	0.636	NPC165599
Remote Similarity	0.6359	NPC102755
Remote Similarity	0.6359	NPC270834
Remote Similarity	0.6356	NPC324245
Remote Similarity	0.6356	NPC319556
Remote Similarity	0.6356	NPC469717
Remote Similarity	0.6356	NPC320748
Remote Similarity	0.6352	NPC141053
Remote Similarity	0.6349	NPC187145
Remote Similarity	0.6344	NPC471944
Remote Similarity	0.6343	NPC24864
Remote Similarity	0.634	NPC62995
Remote Similarity	0.6338	NPC191310
Remote Similarity	0.6337	NPC160666
Remote Similarity	0.6332	NPC314930
Remote Similarity	0.6332	NPC214827
Remote Similarity	0.6329	NPC472555
Remote Similarity	0.6327	NPC327769
Remote Similarity	0.6327	NPC170751
Remote Similarity	0.6325	NPC234078
Remote Similarity	0.6325	NPC221100
Remote Similarity	0.6322	NPC66777
Remote Similarity	0.6322	NPC471762
Remote Similarity	0.632	NPC71238
Remote Similarity	0.6318	NPC477788
Remote Similarity	0.6318	NPC175150
Remote Similarity	0.6318	NPC235364
Remote Similarity	0.6318	NPC243633
Remote Similarity	0.6316	NPC178664
Remote Similarity	0.6314	NPC238945
Remote Similarity	0.6314	NPC12100
Remote Similarity	0.6313	NPC191415
Remote Similarity	0.6311	NPC141454
Remote Similarity	0.6311	NPC89987
Remote Similarity	0.6311	NPC33229
Remote Similarity	0.6311	NPC209362
Remote Similarity	0.6304	NPC472064
Remote Similarity	0.6304	NPC472065
Remote Similarity	0.6303	NPC323969
Remote Similarity	0.6303	NPC56233
Remote Similarity	0.6303	NPC54066
Remote Similarity	0.6301	NPC476341
Remote Similarity	0.6301	NPC477549
Remote Similarity	0.6294	NPC29702
Remote Similarity	0.6292	NPC476817
Remote Similarity	0.6291	NPC54214
Remote Similarity	0.629	NPC44354
Remote Similarity	0.629	NPC471614
Remote Similarity	0.6286	NPC220852
Remote Similarity	0.6283	NPC59033
Remote Similarity	0.6282	NPC280473
Remote Similarity	0.6282	NPC323551
Remote Similarity	0.6281	NPC157931
Remote Similarity	0.6281	NPC257851
Remote Similarity	0.6277	NPC244741

Drug Structure

NPD1623 OpenBabel08211701082D 24 26 0 0 0 0 0 0 0 0999 V2000 1.0292 2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 2.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 3.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 1.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6648 1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 1.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6648 2.5657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 2.7681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 1.6942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 1.5657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6648 -0.4343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 -0.4343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 21 2 0 0 0 0 14 22 2 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 23 2 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	329.11
ALogP	-0.6013
MLogP	2.12
XLogP	0.123
HDA	9
HBD	0
Rotatable Bonds	7
TPSA	97.63
RO5 Violation	0