NPASS drugs

Drug Information

Drug ID:	NPD8798
Drug Name:	Valine
Molecular Formula:	C5H11NO2
Canonical SMILES:	N[C@H](C(=O)O)C(C)C
Standard InCHI:	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
Standard InCHIKey:	KZSNJWFQEVHDMF-BYPYZUCNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD8798

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	64
0.1-0.2	16942
0.2-0.3	11277
0.3-0.4	1956
0.4-0.5	365
0.5-0.6	128
0.6-0.7	89
0.7-0.8	43
0.8-0.85	11
0.85-0.9	9
0.9-0.95	3
0.95-1	3

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	NPC132307
High Similarity	1.0	NPC325097
High Similarity	1.0	NPC126925
High Similarity	0.925	NPC121517
High Similarity	0.925	NPC168375
High Similarity	0.925	NPC326992
High Similarity	0.8889	NPC174246
High Similarity	0.8889	NPC43204
High Similarity	0.8889	NPC245027
High Similarity	0.8889	NPC84636
High Similarity	0.8889	NPC62045
High Similarity	0.8889	NPC226027
High Similarity	0.8889	NPC162620
High Similarity	0.881	NPC167986
High Similarity	0.881	NPC291186
Intermediate Similarity	0.8478	NPC328378
Intermediate Similarity	0.8409	NPC327698
Intermediate Similarity	0.8409	NPC118459
Intermediate Similarity	0.8333	NPC66043
Intermediate Similarity	0.8333	NPC53449
Intermediate Similarity	0.825	NPC116709
Intermediate Similarity	0.825	NPC272614
Intermediate Similarity	0.825	NPC21290
Intermediate Similarity	0.8163	NPC316889
Intermediate Similarity	0.8163	NPC321118
Intermediate Similarity	0.8	NPC329263
Intermediate Similarity	0.7826	NPC49952
Intermediate Similarity	0.7826	NPC136476
Intermediate Similarity	0.7805	NPC9294
Intermediate Similarity	0.7778	NPC198301
Intermediate Similarity	0.7708	NPC270805
Intermediate Similarity	0.7708	NPC152451
Intermediate Similarity	0.7708	NPC193989
Intermediate Similarity	0.7708	NPC170739
Intermediate Similarity	0.7708	NPC93888
Intermediate Similarity	0.766	NPC136159
Intermediate Similarity	0.7619	NPC63621
Intermediate Similarity	0.7609	NPC208793
Intermediate Similarity	0.7609	NPC285322
Intermediate Similarity	0.7551	NPC315977
Intermediate Similarity	0.7547	NPC190385
Intermediate Similarity	0.75	NPC140872
Intermediate Similarity	0.75	NPC153370
Intermediate Similarity	0.75	NPC326212
Intermediate Similarity	0.75	NPC237525
Intermediate Similarity	0.75	NPC93081
Intermediate Similarity	0.7447	NPC309658
Intermediate Similarity	0.7447	NPC297220
Intermediate Similarity	0.7442	NPC18188
Intermediate Similarity	0.7407	NPC316826
Intermediate Similarity	0.7407	NPC327748
Intermediate Similarity	0.7407	NPC321468
Intermediate Similarity	0.7407	NPC317143
Intermediate Similarity	0.7358	NPC318260
Intermediate Similarity	0.7358	NPC317147
Intermediate Similarity	0.7347	NPC316231
Intermediate Similarity	0.7347	NPC112890
Intermediate Similarity	0.7347	NPC324825
Intermediate Similarity	0.7292	NPC204364
Intermediate Similarity	0.7273	NPC329564
Intermediate Similarity	0.7273	NPC327170
Intermediate Similarity	0.7255	NPC317815
Intermediate Similarity	0.72	NPC273330
Intermediate Similarity	0.72	NPC125736
Intermediate Similarity	0.72	NPC137958
Intermediate Similarity	0.7083	NPC185755
Intermediate Similarity	0.7083	NPC213876
Intermediate Similarity	0.7083	NPC198196
Intermediate Similarity	0.7059	NPC322946
Remote Similarity	0.6981	NPC2801
Remote Similarity	0.6981	NPC102815
Remote Similarity	0.6957	NPC226265
Remote Similarity	0.6957	NPC317691
Remote Similarity	0.6957	NPC326808
Remote Similarity	0.6957	NPC254482
Remote Similarity	0.6957	NPC219143
Remote Similarity	0.6957	NPC110533
Remote Similarity	0.6939	NPC181588
Remote Similarity	0.6923	NPC190184
Remote Similarity	0.6923	NPC197087
Remote Similarity	0.6852	NPC38463
Remote Similarity	0.6809	NPC276294
Remote Similarity	0.6792	NPC183845
Remote Similarity	0.6792	NPC279661
Remote Similarity	0.6792	NPC60672
Remote Similarity	0.6792	NPC322091
Remote Similarity	0.675	NPC61066
Remote Similarity	0.675	NPC122768
Remote Similarity	0.675	NPC104195
Remote Similarity	0.675	NPC151140
Remote Similarity	0.6731	NPC200550
Remote Similarity	0.6731	NPC155156
Remote Similarity	0.6727	NPC278209
Remote Similarity	0.6667	NPC323974
Remote Similarity	0.6667	NPC327831
Remote Similarity	0.6667	NPC114517
Remote Similarity	0.6607	NPC176164
Remote Similarity	0.6607	NPC189301
Remote Similarity	0.6545	NPC325985
Remote Similarity	0.6538	NPC114990
Remote Similarity	0.6531	NPC191136
Remote Similarity	0.6522	NPC327250
Remote Similarity	0.65	NPC126681
Remote Similarity	0.6491	NPC254541
Remote Similarity	0.6471	NPC327542
Remote Similarity	0.6471	NPC227850
Remote Similarity	0.6458	NPC107645
Remote Similarity	0.6429	NPC280532
Remote Similarity	0.6415	NPC155512
Remote Similarity	0.64	NPC228932
Remote Similarity	0.6379	NPC321419
Remote Similarity	0.6364	NPC322573
Remote Similarity	0.6346	NPC286989
Remote Similarity	0.6316	NPC11433
Remote Similarity	0.6316	NPC245346
Remote Similarity	0.6316	NPC302003
Remote Similarity	0.6296	NPC329495
Remote Similarity	0.629	NPC188231
Remote Similarity	0.629	NPC222327
Remote Similarity	0.6275	NPC118187
Remote Similarity	0.6275	NPC316168
Remote Similarity	0.6275	NPC101249
Remote Similarity	0.6226	NPC319175
Remote Similarity	0.6207	NPC276928
Remote Similarity	0.6207	NPC320598
Remote Similarity	0.6207	NPC64250
Remote Similarity	0.6207	NPC268927
Remote Similarity	0.6207	NPC321536
Remote Similarity	0.6182	NPC145235
Remote Similarity	0.6154	NPC318523
Remote Similarity	0.6136	NPC307027
Remote Similarity	0.6129	NPC470108
Remote Similarity	0.6102	NPC177191
Remote Similarity	0.6102	NPC68974
Remote Similarity	0.6102	NPC143722
Remote Similarity	0.6094	NPC15864
Remote Similarity	0.6087	NPC69179
Remote Similarity	0.6078	NPC306238
Remote Similarity	0.6078	NPC248970
Remote Similarity	0.6071	NPC10915
Remote Similarity	0.6061	NPC315897
Remote Similarity	0.6047	NPC84444
Remote Similarity	0.6047	NPC145217
Remote Similarity	0.6038	NPC17244
Remote Similarity	0.6034	NPC319279
Remote Similarity	0.6034	NPC327895
Remote Similarity	0.6034	NPC43169
Remote Similarity	0.6034	NPC112224
Remote Similarity	0.6034	NPC93861
Remote Similarity	0.6032	NPC470109
Remote Similarity	0.6	NPC263065
Remote Similarity	0.6	NPC189178
Remote Similarity	0.6	NPC118429
Remote Similarity	0.6	NPC322206
Remote Similarity	0.6	NPC149209
Remote Similarity	0.6	NPC230726
Remote Similarity	0.6	NPC134570
Remote Similarity	0.6	NPC316685
Remote Similarity	0.597	NPC476248
Remote Similarity	0.5968	NPC50047
Remote Similarity	0.5938	NPC470110
Remote Similarity	0.5926	NPC50457
Remote Similarity	0.5882	NPC327272
Remote Similarity	0.5862	NPC82239
Remote Similarity	0.5862	NPC283786
Remote Similarity	0.5846	NPC472579
Remote Similarity	0.5818	NPC202525
Remote Similarity	0.5806	NPC103130
Remote Similarity	0.5806	NPC226453
Remote Similarity	0.5806	NPC289691
Remote Similarity	0.5806	NPC106216
Remote Similarity	0.5806	NPC88898
Remote Similarity	0.5781	NPC314221
Remote Similarity	0.5781	NPC60424
Remote Similarity	0.5745	NPC252843
Remote Similarity	0.5745	NPC216443
Remote Similarity	0.5714	NPC174304
Remote Similarity	0.5714	NPC278881
Remote Similarity	0.5714	NPC245768
Remote Similarity	0.5714	NPC325597
Remote Similarity	0.5692	NPC81647
Remote Similarity	0.5625	NPC327985
Remote Similarity	0.5625	NPC38930
Remote Similarity	0.5625	NPC325534
Remote Similarity	0.5625	NPC325454
Remote Similarity	0.561	NPC314668
Remote Similarity	0.5606	NPC322274
Remote Similarity	0.5606	NPC133183

Drug Structure

External Identifiers

TTD
DrugBank	DB00161
ChEMBL	CHEMBL43068
IUPHAR/BPS
PharmaGKB	PA451843
KEGG Drug	D00039
PubChem CID
ChEBI	16414
CAS Number	72-18-4

Drug Properties

Molecular Weight	117.08
ALogP	-0.5739
MLogP	1.68
XLogP	-2.169
HDA	3
HBD	2
Rotatable Bonds	6
TPSA	63.32
RO5 Violation	0