NPASS drugs

Drug Information

Drug ID:	NPD8610
Drug Name:	Aspartic Acid
Molecular Formula:	C4H7NO4
Canonical SMILES:	OC(=O)C[C@@H](C(=O)O)N
Standard InCHI:	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
Standard InCHIKey:	CKLJMWTZIZZHCS-REOHCLBHSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD8610

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	634
0.1-0.2	21489
0.2-0.3	7464
0.3-0.4	845
0.4-0.5	249
0.5-0.6	100
0.6-0.7	66
0.7-0.8	33
0.8-0.85	8
0.85-0.9	0
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	1.0	NPC208793
High Similarity	1.0	NPC285322
Intermediate Similarity	0.8444	NPC309658
Intermediate Similarity	0.8261	NPC136159
Intermediate Similarity	0.82	NPC327831
Intermediate Similarity	0.814	NPC66043
Intermediate Similarity	0.814	NPC121517
Intermediate Similarity	0.814	NPC326992
Intermediate Similarity	0.814	NPC168375
Intermediate Similarity	0.8085	NPC153370
Intermediate Similarity	0.7778	NPC167986
Intermediate Similarity	0.7778	NPC291186
Intermediate Similarity	0.7736	NPC43169
Intermediate Similarity	0.7736	NPC93861
Intermediate Similarity	0.7736	NPC112224
Intermediate Similarity	0.7736	NPC327895
Intermediate Similarity	0.7727	NPC237525
Intermediate Similarity	0.7727	NPC326212
Intermediate Similarity	0.7708	NPC227850
Intermediate Similarity	0.7619	NPC116709
Intermediate Similarity	0.7619	NPC272614
Intermediate Similarity	0.7619	NPC21290
Intermediate Similarity	0.7609	NPC132307
Intermediate Similarity	0.7609	NPC126925
Intermediate Similarity	0.7609	NPC325097
Intermediate Similarity	0.7447	NPC329263
Intermediate Similarity	0.7447	NPC118459
Intermediate Similarity	0.7447	NPC327698
Intermediate Similarity	0.7442	NPC63621
Intermediate Similarity	0.7333	NPC53449
Intermediate Similarity	0.7321	NPC322206
Intermediate Similarity	0.7317	NPC114517
Intermediate Similarity	0.7308	NPC60672
Intermediate Similarity	0.7308	NPC322091
Intermediate Similarity	0.7292	NPC136476
Intermediate Similarity	0.7292	NPC49952
Intermediate Similarity	0.7143	NPC316168
Intermediate Similarity	0.7059	NPC315977
Intermediate Similarity	0.7059	NPC137958
Intermediate Similarity	0.7059	NPC273330
Intermediate Similarity	0.7059	NPC125736
Intermediate Similarity	0.7	NPC93081
Intermediate Similarity	0.7	NPC140872
Remote Similarity	0.6939	NPC185755
Remote Similarity	0.6939	NPC213876
Remote Similarity	0.6889	NPC18188
Remote Similarity	0.6875	NPC198301
Remote Similarity	0.6863	NPC84636
Remote Similarity	0.6863	NPC226027
Remote Similarity	0.6863	NPC324825
Remote Similarity	0.6863	NPC62045
Remote Similarity	0.6863	NPC193989
Remote Similarity	0.6863	NPC93888
Remote Similarity	0.6863	NPC43204
Remote Similarity	0.6863	NPC316231
Remote Similarity	0.6863	NPC174246
Remote Similarity	0.6863	NPC162620
Remote Similarity	0.6863	NPC112890
Remote Similarity	0.6863	NPC152451
Remote Similarity	0.6863	NPC245027
Remote Similarity	0.6863	NPC170739
Remote Similarity	0.6863	NPC270805
Remote Similarity	0.6809	NPC219143
Remote Similarity	0.6809	NPC317691
Remote Similarity	0.6809	NPC326808
Remote Similarity	0.6809	NPC226265
Remote Similarity	0.6809	NPC254482
Remote Similarity	0.6809	NPC110533
Remote Similarity	0.6786	NPC190385
Remote Similarity	0.6727	NPC313263
Remote Similarity	0.6667	NPC183845
Remote Similarity	0.6667	NPC279661
Remote Similarity	0.6604	NPC155156
Remote Similarity	0.6604	NPC200550
Remote Similarity	0.66	NPC297220
Remote Similarity	0.66	NPC228932
Remote Similarity	0.6545	NPC2801
Remote Similarity	0.6545	NPC102815
Remote Similarity	0.6538	NPC328378
Remote Similarity	0.65	NPC106216
Remote Similarity	0.65	NPC88898
Remote Similarity	0.6481	NPC317815
Remote Similarity	0.6481	NPC190184
Remote Similarity	0.6481	NPC197087
Remote Similarity	0.6471	NPC181588
Remote Similarity	0.6471	NPC204364
Remote Similarity	0.6471	NPC118187
Remote Similarity	0.6471	NPC101249
Remote Similarity	0.6444	NPC9294
Remote Similarity	0.6429	NPC325985
Remote Similarity	0.6415	NPC114990
Remote Similarity	0.6364	NPC321118
Remote Similarity	0.6364	NPC316889
Remote Similarity	0.6346	NPC318523
Remote Similarity	0.6341	NPC126681
Remote Similarity	0.6341	NPC236709
Remote Similarity	0.6327	NPC276294
Remote Similarity	0.6275	NPC198196
Remote Similarity	0.625	NPC10915
Remote Similarity	0.6226	NPC286989
Remote Similarity	0.62	NPC323974
Remote Similarity	0.6182	NPC329495
Remote Similarity	0.614	NPC38463
Remote Similarity	0.6102	NPC321536
Remote Similarity	0.6038	NPC327542
Remote Similarity	0.6034	NPC278209
Remote Similarity	0.6	NPC143722
Remote Similarity	0.6	NPC177191
Remote Similarity	0.6	NPC107645
Remote Similarity	0.5965	NPC322573
Remote Similarity	0.5957	NPC216443
Remote Similarity	0.5938	NPC196359
Remote Similarity	0.5938	NPC221764
Remote Similarity	0.5938	NPC78312
Remote Similarity	0.5938	NPC135539
Remote Similarity	0.5932	NPC189301
Remote Similarity	0.5932	NPC302003
Remote Similarity	0.5932	NPC176164
Remote Similarity	0.5932	NPC245346
Remote Similarity	0.5932	NPC11433
Remote Similarity	0.5926	NPC17244
Remote Similarity	0.5902	NPC273037
Remote Similarity	0.5846	NPC107224
Remote Similarity	0.5833	NPC254541
Remote Similarity	0.5833	NPC317143
Remote Similarity	0.5833	NPC64250
Remote Similarity	0.5833	NPC316826
Remote Similarity	0.5833	NPC320598
Remote Similarity	0.5833	NPC268927
Remote Similarity	0.5833	NPC327748
Remote Similarity	0.5833	NPC321468
Remote Similarity	0.5833	NPC276928
Remote Similarity	0.5818	NPC319175
Remote Similarity	0.5806	NPC327252
Remote Similarity	0.5789	NPC145235
Remote Similarity	0.5781	NPC470108
Remote Similarity	0.5769	NPC191136
Remote Similarity	0.5763	NPC318260
Remote Similarity	0.5763	NPC317147
Remote Similarity	0.5738	NPC329564
Remote Similarity	0.5738	NPC321419
Remote Similarity	0.5738	NPC68974
Remote Similarity	0.5738	NPC327170
Remote Similarity	0.5735	NPC185084
Remote Similarity	0.5714	NPC289691
Remote Similarity	0.5692	NPC470109
Remote Similarity	0.5645	NPC118429
Remote Similarity	0.5625	NPC69179
Remote Similarity	0.5625	NPC124886
Remote Similarity	0.5625	NPC174304
Remote Similarity	0.5625	NPC325597
Remote Similarity	0.5625	NPC50047
Remote Similarity	0.5614	NPC189178
Remote Similarity	0.5614	NPC263065
Remote Similarity	0.5606	NPC470110

Drug Structure

External Identifiers

TTD	DIB009069
DrugBank	DB00128
ChEMBL	CHEMBL274323
IUPHAR/BPS
PharmaGKB	PA448494
KEGG Drug	D00013
PubChem CID
ChEBI	17053
CAS Number	56-84-8

Drug Properties

Molecular Weight	133.04
ALogP	-1.3518
MLogP	1.35
XLogP	-3.707
HDA	5
HBD	3
Rotatable Bonds	6
TPSA	100.62
RO5 Violation	0