NPASS drugs

Drug Information

Drug ID:	NPD9421
Drug Name:	BAY-94-9392
Molecular Formula:	C8H14FNO4
Canonical SMILES:	[18F]CCC[C@H](C(=O)O)C[C@@H](C(=O)O)N
Standard InCHI:	InChI=1S/C8H14FNO4/c9-3-1-2-5(7(11)12)4-6(10)8(13)14/h5-6H,1-4,10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1/i9-1
Standard InCHIKey:	MKDNDKMECWBLOF-XUCPOOORSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9421

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	63
0.1-0.2	3977
0.2-0.3	16983
0.3-0.4	8457
0.4-0.5	1154
0.5-0.6	179
0.6-0.7	60
0.7-0.8	15
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	0.8209	NPC222327
Intermediate Similarity	0.8209	NPC188231
Intermediate Similarity	0.7541	NPC137958
Intermediate Similarity	0.7541	NPC273330
Intermediate Similarity	0.7538	NPC319279
Intermediate Similarity	0.7206	NPC302188
Intermediate Similarity	0.7097	NPC84636
Intermediate Similarity	0.7097	NPC43204
Intermediate Similarity	0.7097	NPC324825
Intermediate Similarity	0.7097	NPC162620
Intermediate Similarity	0.7097	NPC226027
Intermediate Similarity	0.7097	NPC62045
Intermediate Similarity	0.7097	NPC245027
Intermediate Similarity	0.7097	NPC112890
Intermediate Similarity	0.7097	NPC174246
Intermediate Similarity	0.7097	NPC316231
Intermediate Similarity	0.7077	NPC2801
Remote Similarity	0.6984	NPC50457
Remote Similarity	0.6923	NPC279661
Remote Similarity	0.6923	NPC183845
Remote Similarity	0.6875	NPC155512
Remote Similarity	0.6812	NPC143722
Remote Similarity	0.6812	NPC68974
Remote Similarity	0.6667	NPC69374
Remote Similarity	0.6667	NPC90476
Remote Similarity	0.6627	NPC320936
Remote Similarity	0.6618	NPC278209
Remote Similarity	0.6571	NPC327170
Remote Similarity	0.6571	NPC329564
Remote Similarity	0.6557	NPC323974
Remote Similarity	0.6533	NPC15864
Remote Similarity	0.6522	NPC176164
Remote Similarity	0.6522	NPC189301
Remote Similarity	0.6515	NPC197087
Remote Similarity	0.6515	NPC190184
Remote Similarity	0.6471	NPC325985
Remote Similarity	0.6452	NPC118459
Remote Similarity	0.6452	NPC327698
Remote Similarity	0.6438	NPC50047
Remote Similarity	0.6429	NPC254541
Remote Similarity	0.6429	NPC317143
Remote Similarity	0.6429	NPC327748
Remote Similarity	0.6429	NPC320598
Remote Similarity	0.6429	NPC321468
Remote Similarity	0.6429	NPC321536
Remote Similarity	0.6429	NPC316826
Remote Similarity	0.6406	NPC93081
Remote Similarity	0.6406	NPC140872
Remote Similarity	0.6377	NPC318260
Remote Similarity	0.6377	NPC317147
Remote Similarity	0.6308	NPC476469
Remote Similarity	0.6304	NPC160066
Remote Similarity	0.6301	NPC88898
Remote Similarity	0.6301	NPC106216
Remote Similarity	0.629	NPC132307
Remote Similarity	0.629	NPC325097
Remote Similarity	0.629	NPC126925
Remote Similarity	0.6286	NPC190385
Remote Similarity	0.6282	NPC315897
Remote Similarity	0.6269	NPC189178
Remote Similarity	0.6269	NPC263065
Remote Similarity	0.6232	NPC38463
Remote Similarity	0.6197	NPC276928
Remote Similarity	0.6197	NPC64250
Remote Similarity	0.6197	NPC268927
Remote Similarity	0.619	NPC329263
Remote Similarity	0.6133	NPC470108
Remote Similarity	0.6133	NPC325534
Remote Similarity	0.6119	NPC322946
Remote Similarity	0.6087	NPC322573
Remote Similarity	0.6081	NPC289691
Remote Similarity	0.6053	NPC470109
Remote Similarity	0.6053	NPC314221
Remote Similarity	0.6053	NPC60424
Remote Similarity	0.6022	NPC40663
Remote Similarity	0.6	NPC325597
Remote Similarity	0.6	NPC174304
Remote Similarity	0.5974	NPC470110
Remote Similarity	0.5955	NPC304454
Remote Similarity	0.5904	NPC316242
Remote Similarity	0.5873	NPC276294
Remote Similarity	0.5846	NPC314679
Remote Similarity	0.5833	NPC315131
Remote Similarity	0.5833	NPC478017
Remote Similarity	0.5833	NPC315535
Remote Similarity	0.5824	NPC477729
Remote Similarity	0.5806	NPC168375
Remote Similarity	0.5806	NPC326992
Remote Similarity	0.5806	NPC121517
Remote Similarity	0.5789	NPC278881
Remote Similarity	0.5769	NPC319046
Remote Similarity	0.5747	NPC47135
Remote Similarity	0.5738	NPC18188
Remote Similarity	0.5733	NPC327252
Remote Similarity	0.5714	NPC325452
Remote Similarity	0.5714	NPC316889
Remote Similarity	0.5714	NPC248763
Remote Similarity	0.5714	NPC321118
Remote Similarity	0.5696	NPC126779
Remote Similarity	0.5692	NPC55023
Remote Similarity	0.5682	NPC155670
Remote Similarity	0.5682	NPC145748
Remote Similarity	0.5682	NPC95478
Remote Similarity	0.5672	NPC324793
Remote Similarity	0.5672	NPC477878
Remote Similarity	0.5641	NPC118524
Remote Similarity	0.5625	NPC291186
Remote Similarity	0.5625	NPC167986
Remote Similarity	0.5618	NPC227051
Remote Similarity	0.5616	NPC11433
Remote Similarity	0.5616	NPC245346
Remote Similarity	0.5616	NPC302003

Drug Structure

External Identifiers

TTD	DIB006036
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	207.09
ALogP	-0.8168
MLogP	1.68
XLogP	-2.135
HDA	5
HBD	3
Rotatable Bonds	11
TPSA	100.62
RO5 Violation	0