NPASS drugs

Drug Information

Drug ID:	NPD5500
Drug Name:	VUF-8929
Molecular Formula:	C23H23F2NO
Canonical SMILES:	Fc1ccc(cc1)C(c1ccc(cc1)F)OCCNCCc1ccccc1
Standard InCHI:	InChI=1S/C23H23F2NO/c24-21-10-6-19(7-11-21)23(20-8-12-22(25)13-9-20)27-17-16-26-15-14-18-4-2-1-3-5-18/h1-13,23,26H,14-17H2
Standard InCHIKey:	TVGRUCPXRHSHGG-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5500

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	133
0.1-0.2	898
0.2-0.3	3493
0.3-0.4	9495
0.4-0.5	11347
0.5-0.6	5162
0.6-0.7	340
0.7-0.8	20
0.8-0.85	2
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	0.8496	NPC24777
Intermediate Similarity	0.8273	NPC316797
Intermediate Similarity	0.7778	NPC328267
Intermediate Similarity	0.7719	NPC327226
Intermediate Similarity	0.7586	NPC147000
Intermediate Similarity	0.7586	NPC304761
Intermediate Similarity	0.7586	NPC150254
Intermediate Similarity	0.7586	NPC226778
Intermediate Similarity	0.7345	NPC215351
Intermediate Similarity	0.7345	NPC20142
Intermediate Similarity	0.7273	NPC292758
Intermediate Similarity	0.7273	NPC65855
Intermediate Similarity	0.7266	NPC316896
Intermediate Similarity	0.7231	NPC255253
Intermediate Similarity	0.7179	NPC228400
Intermediate Similarity	0.7179	NPC214200
Intermediate Similarity	0.7155	NPC226096
Intermediate Similarity	0.7155	NPC164514
Intermediate Similarity	0.7155	NPC108606
Intermediate Similarity	0.7155	NPC290515
Intermediate Similarity	0.7155	NPC303611
Intermediate Similarity	0.7154	NPC269340
Remote Similarity	0.6944	NPC165212
Remote Similarity	0.6929	NPC10286
Remote Similarity	0.6929	NPC213
Remote Similarity	0.6905	NPC26524
Remote Similarity	0.687	NPC273830
Remote Similarity	0.6866	NPC136112
Remote Similarity	0.6866	NPC320242
Remote Similarity	0.6866	NPC141739
Remote Similarity	0.6842	NPC307020
Remote Similarity	0.6829	NPC186469
Remote Similarity	0.6822	NPC137096
Remote Similarity	0.6809	NPC231163
Remote Similarity	0.6809	NPC318591
Remote Similarity	0.6803	NPC42383
Remote Similarity	0.6803	NPC211551
Remote Similarity	0.6783	NPC204546
Remote Similarity	0.6774	NPC97811
Remote Similarity	0.6739	NPC8761
Remote Similarity	0.6739	NPC44805
Remote Similarity	0.6716	NPC211218
Remote Similarity	0.6667	NPC101139
Remote Similarity	0.6667	NPC157311
Remote Similarity	0.6667	NPC321133
Remote Similarity	0.6644	NPC247298
Remote Similarity	0.6642	NPC298486
Remote Similarity	0.6614	NPC21890
Remote Similarity	0.6607	NPC169016
Remote Similarity	0.6593	NPC217277
Remote Similarity	0.6587	NPC290566
Remote Similarity	0.6587	NPC145638
Remote Similarity	0.6571	NPC247018
Remote Similarity	0.6571	NPC97870
Remote Similarity	0.6571	NPC307123
Remote Similarity	0.6554	NPC245974
Remote Similarity	0.6552	NPC323204
Remote Similarity	0.6544	NPC95733
Remote Similarity	0.6544	NPC4974
Remote Similarity	0.6544	NPC62101
Remote Similarity	0.6541	NPC326232
Remote Similarity	0.6541	NPC263835
Remote Similarity	0.6522	NPC304760
Remote Similarity	0.6522	NPC40488
Remote Similarity	0.6513	NPC203424
Remote Similarity	0.6513	NPC206372
Remote Similarity	0.6496	NPC136453
Remote Similarity	0.6496	NPC119631
Remote Similarity	0.6496	NPC29477
Remote Similarity	0.6483	NPC83289
Remote Similarity	0.6483	NPC212850
Remote Similarity	0.6483	NPC189724
Remote Similarity	0.648	NPC326801
Remote Similarity	0.6471	NPC58674
Remote Similarity	0.6471	NPC285394
Remote Similarity	0.6471	NPC329430
Remote Similarity	0.6466	NPC43275
Remote Similarity	0.646	NPC95429
Remote Similarity	0.6457	NPC306045
Remote Similarity	0.6457	NPC265211
Remote Similarity	0.6454	NPC149379
Remote Similarity	0.6454	NPC118419
Remote Similarity	0.6449	NPC105114
Remote Similarity	0.6449	NPC322366
Remote Similarity	0.6449	NPC152850
Remote Similarity	0.6449	NPC199738
Remote Similarity	0.6449	NPC89923
Remote Similarity	0.6449	NPC239990
Remote Similarity	0.6449	NPC210950
Remote Similarity	0.6449	NPC71933
Remote Similarity	0.6446	NPC475954
Remote Similarity	0.6444	NPC26285
Remote Similarity	0.6434	NPC478140
Remote Similarity	0.6423	NPC474479
Remote Similarity	0.6412	NPC473507
Remote Similarity	0.641	NPC240108
Remote Similarity	0.641	NPC213156
Remote Similarity	0.6408	NPC325568
Remote Similarity	0.6397	NPC471314
Remote Similarity	0.6397	NPC471315
Remote Similarity	0.6393	NPC125732
Remote Similarity	0.6389	NPC77992
Remote Similarity	0.6385	NPC1986
Remote Similarity	0.6385	NPC474544
Remote Similarity	0.6371	NPC68055
Remote Similarity	0.637	NPC318357
Remote Similarity	0.6364	NPC33168
Remote Similarity	0.6349	NPC135464
Remote Similarity	0.6349	NPC92623
Remote Similarity	0.6343	NPC14950
Remote Similarity	0.6338	NPC208757
Remote Similarity	0.6338	NPC313663
Remote Similarity	0.6331	NPC236347
Remote Similarity	0.6331	NPC323775
Remote Similarity	0.6331	NPC218323
Remote Similarity	0.633	NPC139658
Remote Similarity	0.6319	NPC11147
Remote Similarity	0.6316	NPC207824
Remote Similarity	0.6316	NPC60538
Remote Similarity	0.6316	NPC304538
Remote Similarity	0.6316	NPC133162
Remote Similarity	0.6316	NPC120075
Remote Similarity	0.6308	NPC42911
Remote Similarity	0.6308	NPC265002
Remote Similarity	0.6308	NPC153795
Remote Similarity	0.6308	NPC290353
Remote Similarity	0.6299	NPC114124
Remote Similarity	0.6294	NPC474473
Remote Similarity	0.6286	NPC311753
Remote Similarity	0.6286	NPC172403
Remote Similarity	0.6284	NPC473922
Remote Similarity	0.6283	NPC283012
Remote Similarity	0.6283	NPC106313
Remote Similarity	0.6283	NPC475199
Remote Similarity	0.6282	NPC29647
Remote Similarity	0.6271	NPC172128
Remote Similarity	0.627	NPC233396
Remote Similarity	0.627	NPC154899
Remote Similarity	0.6261	NPC99482
Remote Similarity	0.6261	NPC475710
Remote Similarity	0.6261	NPC58616
Remote Similarity	0.626	NPC472318
Remote Similarity	0.626	NPC98911
Remote Similarity	0.6259	NPC318965
Remote Similarity	0.6259	NPC168861
Remote Similarity	0.6258	NPC233926
Remote Similarity	0.625	NPC96224
Remote Similarity	0.625	NPC476102
Remote Similarity	0.625	NPC164449
Remote Similarity	0.625	NPC470441
Remote Similarity	0.625	NPC260045
Remote Similarity	0.625	NPC184030
Remote Similarity	0.625	NPC474787
Remote Similarity	0.625	NPC273907
Remote Similarity	0.625	NPC118099
Remote Similarity	0.625	NPC90194
Remote Similarity	0.625	NPC76785
Remote Similarity	0.625	NPC151706
Remote Similarity	0.625	NPC49577
Remote Similarity	0.625	NPC475598
Remote Similarity	0.625	NPC293377
Remote Similarity	0.625	NPC79465
Remote Similarity	0.625	NPC24101
Remote Similarity	0.625	NPC475318
Remote Similarity	0.625	NPC474855
Remote Similarity	0.625	NPC9687
Remote Similarity	0.625	NPC474811
Remote Similarity	0.6242	NPC79328
Remote Similarity	0.6241	NPC82963
Remote Similarity	0.6241	NPC471306
Remote Similarity	0.6241	NPC471321
Remote Similarity	0.6241	NPC283079
Remote Similarity	0.6234	NPC76213
Remote Similarity	0.6234	NPC277669
Remote Similarity	0.6233	NPC193528
Remote Similarity	0.6233	NPC214988
Remote Similarity	0.6231	NPC234376
Remote Similarity	0.623	NPC311242
Remote Similarity	0.6216	NPC470925
Remote Similarity	0.621	NPC289381
Remote Similarity	0.621	NPC155847
Remote Similarity	0.6207	NPC203076
Remote Similarity	0.6207	NPC237227
Remote Similarity	0.6204	NPC160493
Remote Similarity	0.6204	NPC211992
Remote Similarity	0.6203	NPC7393
Remote Similarity	0.6202	NPC474272
Remote Similarity	0.6202	NPC158854
Remote Similarity	0.6202	NPC273837
Remote Similarity	0.6198	NPC5472
Remote Similarity	0.6197	NPC262641
Remote Similarity	0.6195	NPC117180
Remote Similarity	0.6194	NPC311737
Remote Similarity	0.6194	NPC38458
Remote Similarity	0.619	NPC211468
Remote Similarity	0.619	NPC219233
Remote Similarity	0.619	NPC170170
Remote Similarity	0.6188	NPC475393
Remote Similarity	0.6187	NPC472165
Remote Similarity	0.6186	NPC220893

Drug Structure

NPD5500 OpenBabel08211708292D 28 30 0 0 0 0 0 0 0 0999 V2000 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 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 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 18 2 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 19 2 0 0 0 0 7 11 2 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 20 2 0 0 0 0 9 13 2 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 19 23 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 26 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013611
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	367.17
ALogP	0.6249
MLogP	3.55
XLogP	7.827
HDA	2
HBD	1
Rotatable Bonds	11
TPSA	21.26
RO5 Violation	1