NPASS drugs

Drug Information

Drug ID:	NPD8614
Drug Name:	L-Asparagine
Molecular Formula:	C4H8N2O3
Canonical SMILES:	OC(=N)C[C@@H](C(=O)O)N
Standard InCHI:	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
Standard InCHIKey:	DCXYFEDJOCDNAF-REOHCLBHSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD8614

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	379
0.1-0.2	21352
0.2-0.3	7629
0.3-0.4	980
0.4-0.5	309
0.5-0.6	98
0.6-0.7	85
0.7-0.8	47
0.8-0.85	8
0.85-0.9	2
0.9-0.95	0
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	NPC153370
High Similarity	0.88	NPC327831
High Similarity	0.8511	NPC136159
Intermediate Similarity	0.8298	NPC297220
Intermediate Similarity	0.8085	NPC208793
Intermediate Similarity	0.8085	NPC285322
Intermediate Similarity	0.8039	NPC197087
Intermediate Similarity	0.8039	NPC190184
Intermediate Similarity	0.8	NPC121517
Intermediate Similarity	0.8	NPC168375
Intermediate Similarity	0.8	NPC326992
Intermediate Similarity	0.7885	NPC316889
Intermediate Similarity	0.7885	NPC321118
Intermediate Similarity	0.7885	NPC322091
Intermediate Similarity	0.7885	NPC60672
Intermediate Similarity	0.78	NPC328378
Intermediate Similarity	0.7708	NPC329263
Intermediate Similarity	0.766	NPC291186
Intermediate Similarity	0.766	NPC167986
Intermediate Similarity	0.7609	NPC326212
Intermediate Similarity	0.7609	NPC66043
Intermediate Similarity	0.7609	NPC237525
Intermediate Similarity	0.76	NPC227850
Intermediate Similarity	0.7593	NPC38463
Intermediate Similarity	0.7593	NPC325985
Intermediate Similarity	0.75	NPC325097
Intermediate Similarity	0.75	NPC132307
Intermediate Similarity	0.75	NPC126925
Intermediate Similarity	0.7358	NPC329495
Intermediate Similarity	0.7347	NPC327698
Intermediate Similarity	0.7347	NPC118459
Intermediate Similarity	0.7308	NPC319175
Intermediate Similarity	0.7255	NPC93081
Intermediate Similarity	0.7255	NPC140872
Intermediate Similarity	0.7234	NPC53449
Intermediate Similarity	0.72	NPC136476
Intermediate Similarity	0.72	NPC49952
Intermediate Similarity	0.72	NPC309658
Intermediate Similarity	0.7193	NPC321468
Intermediate Similarity	0.7193	NPC321536
Intermediate Similarity	0.7193	NPC316826
Intermediate Similarity	0.7193	NPC317143
Intermediate Similarity	0.7193	NPC320598
Intermediate Similarity	0.7193	NPC327748
Intermediate Similarity	0.7193	NPC254541
Intermediate Similarity	0.7115	NPC112890
Intermediate Similarity	0.7115	NPC316231
Intermediate Similarity	0.7115	NPC324825
Intermediate Similarity	0.7111	NPC116709
Intermediate Similarity	0.7111	NPC21290
Intermediate Similarity	0.7111	NPC272614
Intermediate Similarity	0.7091	NPC322573
Intermediate Similarity	0.7069	NPC321419
Intermediate Similarity	0.7069	NPC143722
Intermediate Similarity	0.7069	NPC327170
Intermediate Similarity	0.7069	NPC329564
Intermediate Similarity	0.7018	NPC176164
Intermediate Similarity	0.7018	NPC189301
Remote Similarity	0.6981	NPC125736
Remote Similarity	0.6957	NPC63621
Remote Similarity	0.6957	NPC69179
Remote Similarity	0.6949	NPC322206
Remote Similarity	0.6863	NPC213876
Remote Similarity	0.6863	NPC185755
Remote Similarity	0.6842	NPC317147
Remote Similarity	0.6842	NPC318260
Remote Similarity	0.6809	NPC18188
Remote Similarity	0.68	NPC198301
Remote Similarity	0.68	NPC43264
Remote Similarity	0.6792	NPC152451
Remote Similarity	0.6792	NPC162620
Remote Similarity	0.6792	NPC270805
Remote Similarity	0.6792	NPC226027
Remote Similarity	0.6792	NPC62045
Remote Similarity	0.6792	NPC193989
Remote Similarity	0.6792	NPC245027
Remote Similarity	0.6792	NPC174246
Remote Similarity	0.6792	NPC170739
Remote Similarity	0.6792	NPC84636
Remote Similarity	0.6792	NPC93888
Remote Similarity	0.6792	NPC43204
Remote Similarity	0.6774	NPC470108
Remote Similarity	0.6731	NPC181588
Remote Similarity	0.6724	NPC190385
Remote Similarity	0.6721	NPC289691
Remote Similarity	0.6667	NPC137958
Remote Similarity	0.6667	NPC315977
Remote Similarity	0.6667	NPC273330
Remote Similarity	0.6667	NPC470109
Remote Similarity	0.6667	NPC313263
Remote Similarity	0.6613	NPC174304
Remote Similarity	0.6613	NPC325597
Remote Similarity	0.6562	NPC470110
Remote Similarity	0.6557	NPC327252
Remote Similarity	0.6491	NPC10915
Remote Similarity	0.6452	NPC315744
Remote Similarity	0.6444	NPC114517
Remote Similarity	0.6441	NPC43169
Remote Similarity	0.6441	NPC112224
Remote Similarity	0.6441	NPC327895
Remote Similarity	0.6441	NPC93861
Remote Similarity	0.6429	NPC317815
Remote Similarity	0.6415	NPC204364
Remote Similarity	0.6415	NPC316168
Remote Similarity	0.6406	NPC118524
Remote Similarity	0.64	NPC317691
Remote Similarity	0.64	NPC254482
Remote Similarity	0.64	NPC226265
Remote Similarity	0.64	NPC326808
Remote Similarity	0.64	NPC219143
Remote Similarity	0.64	NPC110533
Remote Similarity	0.6383	NPC9294
Remote Similarity	0.6364	NPC114990
Remote Similarity	0.6364	NPC327239
Remote Similarity	0.6333	NPC473599
Remote Similarity	0.6327	NPC327250
Remote Similarity	0.6316	NPC183845
Remote Similarity	0.6316	NPC279661
Remote Similarity	0.6308	NPC319046
Remote Similarity	0.6275	NPC276294
Remote Similarity	0.6271	NPC278209
Remote Similarity	0.625	NPC322946
Remote Similarity	0.625	NPC200550
Remote Similarity	0.625	NPC29950
Remote Similarity	0.625	NPC19576
Remote Similarity	0.625	NPC155156
Remote Similarity	0.6226	NPC306238
Remote Similarity	0.6226	NPC198196
Remote Similarity	0.6226	NPC248970
Remote Similarity	0.6212	NPC126779
Remote Similarity	0.6207	NPC2801
Remote Similarity	0.6207	NPC102815
Remote Similarity	0.619	NPC88898
Remote Similarity	0.619	NPC106216
Remote Similarity	0.6154	NPC323974
Remote Similarity	0.614	NPC189178
Remote Similarity	0.614	NPC263065
Remote Similarity	0.6129	NPC118429
Remote Similarity	0.6129	NPC477644
Remote Similarity	0.6111	NPC101249
Remote Similarity	0.6061	NPC81647
Remote Similarity	0.6029	NPC328457
Remote Similarity	0.6	NPC327542
Remote Similarity	0.5968	NPC177191
Remote Similarity	0.5968	NPC68974
Remote Similarity	0.5965	NPC202525
Remote Similarity	0.5946	NPC314466
Remote Similarity	0.5942	NPC315897
Remote Similarity	0.5938	NPC103130
Remote Similarity	0.5938	NPC145658
Remote Similarity	0.5938	NPC226453
Remote Similarity	0.5926	NPC228932
Remote Similarity	0.5909	NPC126681
Remote Similarity	0.5909	NPC221764
Remote Similarity	0.5909	NPC135539
Remote Similarity	0.5909	NPC196359
Remote Similarity	0.5909	NPC78312
Remote Similarity	0.5902	NPC302003
Remote Similarity	0.5902	NPC245346
Remote Similarity	0.5902	NPC11433
Remote Similarity	0.5893	NPC17244
Remote Similarity	0.5893	NPC286989
Remote Similarity	0.5862	NPC245768
Remote Similarity	0.5857	NPC476248
Remote Similarity	0.5846	NPC278881
Remote Similarity	0.5821	NPC107224
Remote Similarity	0.5818	NPC118187
Remote Similarity	0.5806	NPC64250
Remote Similarity	0.5806	NPC268927
Remote Similarity	0.5806	NPC276928
Remote Similarity	0.5769	NPC105488
Remote Similarity	0.5763	NPC145235
Remote Similarity	0.5758	NPC325534
Remote Similarity	0.5758	NPC327985
Remote Similarity	0.5745	NPC260324
Remote Similarity	0.5741	NPC191136
Remote Similarity	0.5735	NPC472579
Remote Similarity	0.5714	NPC55274
Remote Similarity	0.5714	NPC318523
Remote Similarity	0.566	NPC107645
Remote Similarity	0.5625	NPC273037
Remote Similarity	0.56	NPC25237

Drug Structure

External Identifiers

TTD
DrugBank	DB00174
ChEMBL	CHEMBL58832
IUPHAR/BPS
PharmaGKB	PA164776968
KEGG Drug
PubChem CID
ChEBI	58048
CAS Number	70-47-3

Drug Properties

Molecular Weight	132.05
ALogP	-1.1936
MLogP	1.35
XLogP	-3.301
HDA	5
HBD	4
Rotatable Bonds	6
TPSA	107.4
RO5 Violation	0