NPASS drugs

Drug Information

Drug ID:	NPD8851
Drug Name:	18F-BAY-85-8050
Molecular Formula:	C5H8FNO4
Canonical SMILES:	OC(=O)[C@H](CC(C(=O)O)[18F])N
Standard InCHI:	InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)/t2?,3-/m0/s1/i6-1
Standard InCHIKey:	JPSHPWJJSVEEAX-OWPBQMJCSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8851

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	194
0.1-0.2	17907
0.2-0.3	10867
0.3-0.4	1368
0.4-0.5	329
0.5-0.6	106
0.6-0.7	75
0.7-0.8	35
0.8-0.85	6
0.85-0.9	1
0.9-0.95	0
0.95-1	2

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	0.9583	NPC137958
High Similarity	0.9583	NPC273330
High Similarity	0.8846	NPC2801
Intermediate Similarity	0.8163	NPC327698
Intermediate Similarity	0.8163	NPC118459
Intermediate Similarity	0.8113	NPC190184
Intermediate Similarity	0.8113	NPC197087
Intermediate Similarity	0.807	NPC143722
Intermediate Similarity	0.8	NPC325985
Intermediate Similarity	0.78	NPC329263
Intermediate Similarity	0.7778	NPC263065
Intermediate Similarity	0.7778	NPC189178
Intermediate Similarity	0.7692	NPC93081
Intermediate Similarity	0.7692	NPC140872
Intermediate Similarity	0.7679	NPC38463
Intermediate Similarity	0.7667	NPC88898
Intermediate Similarity	0.7667	NPC106216
Intermediate Similarity	0.7586	NPC321536
Intermediate Similarity	0.7547	NPC316231
Intermediate Similarity	0.7547	NPC84636
Intermediate Similarity	0.7547	NPC62045
Intermediate Similarity	0.7547	NPC226027
Intermediate Similarity	0.7547	NPC324825
Intermediate Similarity	0.7547	NPC245027
Intermediate Similarity	0.7547	NPC162620
Intermediate Similarity	0.7547	NPC112890
Intermediate Similarity	0.7547	NPC43204
Intermediate Similarity	0.7547	NPC174246
Intermediate Similarity	0.7541	NPC50047
Intermediate Similarity	0.75	NPC322573
Intermediate Similarity	0.7419	NPC325534
Intermediate Similarity	0.7347	NPC168375
Intermediate Similarity	0.7347	NPC326992
Intermediate Similarity	0.7347	NPC121517
Intermediate Similarity	0.7321	NPC279661
Intermediate Similarity	0.7321	NPC183845
Intermediate Similarity	0.7302	NPC222327
Intermediate Similarity	0.7302	NPC188231
Intermediate Similarity	0.7292	NPC18188
Intermediate Similarity	0.7167	NPC68974
Intermediate Similarity	0.7097	NPC289691
Intermediate Similarity	0.7059	NPC167986
Intermediate Similarity	0.7059	NPC276294
Intermediate Similarity	0.7059	NPC291186
Remote Similarity	0.6984	NPC325597
Remote Similarity	0.6984	NPC174304
Remote Similarity	0.6923	NPC325097
Remote Similarity	0.6923	NPC132307
Remote Similarity	0.6923	NPC323974
Remote Similarity	0.6923	NPC126925
Remote Similarity	0.6792	NPC285322
Remote Similarity	0.6792	NPC208793
Remote Similarity	0.6769	NPC118524
Remote Similarity	0.6667	NPC66043
Remote Similarity	0.6667	NPC155156
Remote Similarity	0.6667	NPC29950
Remote Similarity	0.6667	NPC327252
Remote Similarity	0.6667	NPC49952
Remote Similarity	0.6667	NPC53449
Remote Similarity	0.6667	NPC319046
Remote Similarity	0.6667	NPC19576
Remote Similarity	0.6667	NPC136476
Remote Similarity	0.6667	NPC200550
Remote Similarity	0.6667	NPC278209
Remote Similarity	0.6567	NPC126779
Remote Similarity	0.6557	NPC190385
Remote Similarity	0.6557	NPC189301
Remote Similarity	0.6557	NPC302003
Remote Similarity	0.6557	NPC11433
Remote Similarity	0.6557	NPC245346
Remote Similarity	0.6557	NPC176164
Remote Similarity	0.6545	NPC136159
Remote Similarity	0.6545	NPC101249
Remote Similarity	0.6531	NPC272614
Remote Similarity	0.6531	NPC21290
Remote Similarity	0.6531	NPC116709
Remote Similarity	0.6491	NPC125736
Remote Similarity	0.6491	NPC315977
Remote Similarity	0.6452	NPC320598
Remote Similarity	0.6452	NPC276928
Remote Similarity	0.6452	NPC317143
Remote Similarity	0.6452	NPC321468
Remote Similarity	0.6452	NPC327748
Remote Similarity	0.6452	NPC64250
Remote Similarity	0.6452	NPC268927
Remote Similarity	0.6452	NPC316826
Remote Similarity	0.6452	NPC254541
Remote Similarity	0.6429	NPC153370
Remote Similarity	0.6429	NPC327542
Remote Similarity	0.64	NPC63621
Remote Similarity	0.6393	NPC317147
Remote Similarity	0.6393	NPC318260
Remote Similarity	0.6364	NPC309658
Remote Similarity	0.6364	NPC185755
Remote Similarity	0.6364	NPC213876
Remote Similarity	0.6349	NPC329564
Remote Similarity	0.6349	NPC177191
Remote Similarity	0.6349	NPC327170
Remote Similarity	0.6346	NPC326212
Remote Similarity	0.6346	NPC237525
Remote Similarity	0.6316	NPC270805
Remote Similarity	0.6316	NPC152451
Remote Similarity	0.6316	NPC193989
Remote Similarity	0.6316	NPC170739
Remote Similarity	0.6316	NPC93888
Remote Similarity	0.6296	NPC198301
Remote Similarity	0.625	NPC125575
Remote Similarity	0.625	NPC118429
Remote Similarity	0.6207	NPC50457
Remote Similarity	0.6207	NPC327239
Remote Similarity	0.6102	NPC322946
Remote Similarity	0.6102	NPC155512
Remote Similarity	0.6071	NPC297220
Remote Similarity	0.6066	NPC102815
Remote Similarity	0.6066	NPC327831
Remote Similarity	0.6061	NPC226453
Remote Similarity	0.6061	NPC103130
Remote Similarity	0.6034	NPC328378
Remote Similarity	0.6	NPC317815
Remote Similarity	0.597	NPC278881
Remote Similarity	0.5965	NPC181588
Remote Similarity	0.5965	NPC204364
Remote Similarity	0.5932	NPC114990
Remote Similarity	0.5926	NPC317691
Remote Similarity	0.5926	NPC326808
Remote Similarity	0.5926	NPC226265
Remote Similarity	0.5926	NPC254482
Remote Similarity	0.5926	NPC110533
Remote Similarity	0.5926	NPC219143
Remote Similarity	0.5902	NPC60672
Remote Similarity	0.5902	NPC321118
Remote Similarity	0.5902	NPC322091
Remote Similarity	0.5902	NPC316889
Remote Similarity	0.5882	NPC9294
Remote Similarity	0.5882	NPC327985
Remote Similarity	0.5833	NPC202525
Remote Similarity	0.5797	NPC78312
Remote Similarity	0.5797	NPC60424
Remote Similarity	0.5797	NPC221764
Remote Similarity	0.5797	NPC314221
Remote Similarity	0.5797	NPC135539
Remote Similarity	0.5797	NPC196359
Remote Similarity	0.5789	NPC198196
Remote Similarity	0.5789	NPC228932
Remote Similarity	0.5769	NPC206924
Remote Similarity	0.5763	NPC17244
Remote Similarity	0.5763	NPC286989
Remote Similarity	0.5738	NPC329495
Remote Similarity	0.5738	NPC245768
Remote Similarity	0.5714	NPC107224
Remote Similarity	0.569	NPC316168
Remote Similarity	0.569	NPC118187
Remote Similarity	0.5679	NPC90476
Remote Similarity	0.5679	NPC69374
Remote Similarity	0.566	NPC325454
Remote Similarity	0.5652	NPC287693
Remote Similarity	0.5641	NPC219340
Remote Similarity	0.5634	NPC133183
Remote Similarity	0.5634	NPC15864
Remote Similarity	0.5634	NPC322274
Remote Similarity	0.5616	NPC315897
Remote Similarity	0.5616	NPC185084
Remote Similarity	0.56	NPC114517

Drug Structure

External Identifiers

TTD	DIB012276
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	165.04
ALogP	-1.352
MLogP	1.35
XLogP	-3.209
HDA	5
HBD	3
Rotatable Bonds	8
TPSA	100.62
RO5 Violation	0