NPASS drugs

Drug Information

Drug ID:	NPD9441
Drug Name:	V-0251
Molecular Formula:	C8H15NO3
Canonical SMILES:	CC(C[C@@H](C(=O)O)N=C(O)C)C
Standard InCHI:	InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
Standard InCHIKey:	WXNXCEHXYPACJF-ZETCQYMHSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9441

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	37
0.1-0.2	11728
0.2-0.3	13084
0.3-0.4	4996
0.4-0.5	689
0.5-0.6	222
0.6-0.7	87
0.7-0.8	34
0.8-0.85	6
0.85-0.9	5
0.9-0.95	1
0.95-1	1

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	1.0	NPC322946
High Similarity	0.9038	NPC317147
High Similarity	0.8704	NPC327748
High Similarity	0.8704	NPC321468
High Similarity	0.8679	NPC318260
High Similarity	0.8545	NPC327170
High Similarity	0.8545	NPC329564
Intermediate Similarity	0.8364	NPC316826
Intermediate Similarity	0.8364	NPC317143
Intermediate Similarity	0.8039	NPC62045
Intermediate Similarity	0.8039	NPC162620
Intermediate Similarity	0.8039	NPC328378
Intermediate Similarity	0.8039	NPC245027
Intermediate Similarity	0.7925	NPC189178
Intermediate Similarity	0.7925	NPC263065
Intermediate Similarity	0.7778	NPC321118
Intermediate Similarity	0.7778	NPC316889
Intermediate Similarity	0.7692	NPC174246
Intermediate Similarity	0.7692	NPC43204
Intermediate Similarity	0.7692	NPC84636
Intermediate Similarity	0.7692	NPC226027
Intermediate Similarity	0.7636	NPC322573
Intermediate Similarity	0.7544	NPC176164
Intermediate Similarity	0.7544	NPC189301
Intermediate Similarity	0.75	NPC38463
Intermediate Similarity	0.7414	NPC254541
Intermediate Similarity	0.7407	NPC29950
Intermediate Similarity	0.7407	NPC19576
Intermediate Similarity	0.7292	NPC327250
Intermediate Similarity	0.7258	NPC470108
Intermediate Similarity	0.7255	NPC118459
Intermediate Similarity	0.7255	NPC327698
Intermediate Similarity	0.7193	NPC325985
Intermediate Similarity	0.717	NPC87359
Intermediate Similarity	0.717	NPC180402
Intermediate Similarity	0.717	NPC227850
Intermediate Similarity	0.7143	NPC470109
Intermediate Similarity	0.7119	NPC321536
Intermediate Similarity	0.7119	NPC320598
Intermediate Similarity	0.7077	NPC478256
Intermediate Similarity	0.7059	NPC132307
Intermediate Similarity	0.7059	NPC126925
Intermediate Similarity	0.7059	NPC325097
Intermediate Similarity	0.7049	NPC327252
Intermediate Similarity	0.7037	NPC80350
Intermediate Similarity	0.7031	NPC470110
Intermediate Similarity	0.7	NPC143722
Remote Similarity	0.6964	NPC197087
Remote Similarity	0.6964	NPC190184
Remote Similarity	0.6909	NPC327239
Remote Similarity	0.6866	NPC315897
Remote Similarity	0.6818	NPC476285
Remote Similarity	0.6792	NPC248970
Remote Similarity	0.6792	NPC306238
Remote Similarity	0.6792	NPC297220
Remote Similarity	0.6786	NPC471131
Remote Similarity	0.6714	NPC472594
Remote Similarity	0.6667	NPC472579
Remote Similarity	0.6667	NPC190385
Remote Similarity	0.6667	NPC137327
Remote Similarity	0.6667	NPC289691
Remote Similarity	0.6613	NPC477644
Remote Similarity	0.6607	NPC319110
Remote Similarity	0.6607	NPC329181
Remote Similarity	0.6567	NPC476291
Remote Similarity	0.6562	NPC174304
Remote Similarity	0.6562	NPC325597
Remote Similarity	0.6545	NPC140872
Remote Similarity	0.6545	NPC93081
Remote Similarity	0.6522	NPC43219
Remote Similarity	0.6522	NPC138435
Remote Similarity	0.65	NPC278209
Remote Similarity	0.6471	NPC326992
Remote Similarity	0.6471	NPC168375
Remote Similarity	0.6471	NPC121517
Remote Similarity	0.6441	NPC327831
Remote Similarity	0.6429	NPC472595
Remote Similarity	0.6429	NPC112890
Remote Similarity	0.6429	NPC316231
Remote Similarity	0.6429	NPC86064
Remote Similarity	0.6429	NPC324825
Remote Similarity	0.6406	NPC57420
Remote Similarity	0.6406	NPC145658
Remote Similarity	0.6389	NPC316242
Remote Similarity	0.6383	NPC260324
Remote Similarity	0.6377	NPC141325
Remote Similarity	0.6338	NPC476324
Remote Similarity	0.6338	NPC476130
Remote Similarity	0.6316	NPC137958
Remote Similarity	0.6316	NPC273330
Remote Similarity	0.6301	NPC315131
Remote Similarity	0.6301	NPC478017
Remote Similarity	0.6301	NPC315535
Remote Similarity	0.629	NPC473599
Remote Similarity	0.6286	NPC256312
Remote Similarity	0.6286	NPC476248
Remote Similarity	0.6286	NPC266888
Remote Similarity	0.6286	NPC161774
Remote Similarity	0.6275	NPC3531
Remote Similarity	0.6269	NPC319046
Remote Similarity	0.6267	NPC84128
Remote Similarity	0.6267	NPC53858
Remote Similarity	0.625	NPC105297
Remote Similarity	0.625	NPC153370
Remote Similarity	0.6226	NPC167986
Remote Similarity	0.6226	NPC291186
Remote Similarity	0.6207	NPC155512
Remote Similarity	0.62	NPC252843
Remote Similarity	0.619	NPC321419
Remote Similarity	0.6176	NPC193280
Remote Similarity	0.6176	NPC126779
Remote Similarity	0.6176	NPC314273
Remote Similarity	0.6167	NPC2801
Remote Similarity	0.6133	NPC314466
Remote Similarity	0.6129	NPC472578
Remote Similarity	0.6104	NPC145748
Remote Similarity	0.6104	NPC95478
Remote Similarity	0.6104	NPC155670
Remote Similarity	0.6087	NPC477642
Remote Similarity	0.6078	NPC38930
Remote Similarity	0.6078	NPC325454
Remote Similarity	0.6066	NPC313263
Remote Similarity	0.6061	NPC128559
Remote Similarity	0.6056	NPC209156
Remote Similarity	0.6038	NPC325452
Remote Similarity	0.6038	NPC248763
Remote Similarity	0.6026	NPC227051
Remote Similarity	0.6	NPC329263
Remote Similarity	0.6	NPC76297
Remote Similarity	0.6	NPC183845
Remote Similarity	0.6	NPC214532
Remote Similarity	0.6	NPC196007
Remote Similarity	0.6	NPC279661
Remote Similarity	0.6	NPC328457
Remote Similarity	0.5972	NPC327272
Remote Similarity	0.5946	NPC37681
Remote Similarity	0.5946	NPC191774
Remote Similarity	0.5942	NPC15864
Remote Similarity	0.5938	NPC471129
Remote Similarity	0.5926	NPC276294
Remote Similarity	0.5915	NPC477643
Remote Similarity	0.5915	NPC320865
Remote Similarity	0.5915	NPC477641
Remote Similarity	0.5909	NPC315744
Remote Similarity	0.5909	NPC282178
Remote Similarity	0.5882	NPC69179
Remote Similarity	0.5882	NPC188231
Remote Similarity	0.5882	NPC222327
Remote Similarity	0.5873	NPC245346
Remote Similarity	0.5873	NPC302003
Remote Similarity	0.5873	NPC319279
Remote Similarity	0.5873	NPC11433
Remote Similarity	0.5867	NPC312315
Remote Similarity	0.5867	NPC473984
Remote Similarity	0.5862	NPC21142
Remote Similarity	0.5849	NPC66043
Remote Similarity	0.5849	NPC53449
Remote Similarity	0.5846	NPC118429
Remote Similarity	0.5846	NPC314510
Remote Similarity	0.5833	NPC280532
Remote Similarity	0.5833	NPC333075
Remote Similarity	0.5833	NPC8488
Remote Similarity	0.5833	NPC274499
Remote Similarity	0.5833	NPC329495
Remote Similarity	0.5818	NPC323974
Remote Similarity	0.5818	NPC198301
Remote Similarity	0.5818	NPC43264
Remote Similarity	0.5797	NPC306696
Remote Similarity	0.5789	NPC101249
Remote Similarity	0.5781	NPC276928
Remote Similarity	0.5781	NPC64250
Remote Similarity	0.5781	NPC325734
Remote Similarity	0.5781	NPC268927
Remote Similarity	0.5763	NPC319175
Remote Similarity	0.5745	NPC174368
Remote Similarity	0.5745	NPC151140
Remote Similarity	0.5745	NPC104195
Remote Similarity	0.5745	NPC61066
Remote Similarity	0.5745	NPC122768
Remote Similarity	0.5732	NPC193386
Remote Similarity	0.5714	NPC474299
Remote Similarity	0.5714	NPC474298
Remote Similarity	0.5714	NPC55023
Remote Similarity	0.5714	NPC28348
Remote Similarity	0.5714	NPC473985
Remote Similarity	0.5714	NPC475808
Remote Similarity	0.5714	NPC133183
Remote Similarity	0.5714	NPC470783
Remote Similarity	0.5686	NPC272614
Remote Similarity	0.5686	NPC21290
Remote Similarity	0.5686	NPC9294
Remote Similarity	0.5686	NPC116709
Remote Similarity	0.5672	NPC226453
Remote Similarity	0.5672	NPC103130
Remote Similarity	0.5663	NPC474593
Remote Similarity	0.5663	NPC475801
Remote Similarity	0.5663	NPC477729
Remote Similarity	0.5652	NPC118524
Remote Similarity	0.5625	NPC328447
Remote Similarity	0.5614	NPC314679

Drug Structure

External Identifiers

TTD	DIB009395
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	173.11
ALogP	0.3599
MLogP	1.9
XLogP	1.233
HDA	4
HBD	2
Rotatable Bonds	9
TPSA	69.89
RO5 Violation	0