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:	Phase 3
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD8610

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	188760
0.1-0.2	19140
0.2-0.3	2879
0.3-0.4	646
0.4-0.5	220
0.5-0.6	45
0.6-0.7	11
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	7

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC208793
High Similarity	1.0	NPC285322
High Similarity	1.0	NPC118187
High Similarity	1.0	NPC162282
High Similarity	1.0	NPC605275
High Similarity	1.0	NPC606035
High Similarity	1.0	NPC611960
Intermediate Similarity	0.7	NPC315669
Remote Similarity	0.65	NPC318523
Remote Similarity	0.65	NPC265829
Remote Similarity	0.6471	NPC116709
Remote Similarity	0.6471	NPC21290
Remote Similarity	0.6471	NPC272614
Remote Similarity	0.6471	NPC7208
Remote Similarity	0.6471	NPC605942
Remote Similarity	0.64	NPC193154
Remote Similarity	0.6316	NPC493747
Remote Similarity	0.619	NPC261193
Remote Similarity	0.619	NPC313851
Remote Similarity	0.5789	NPC322658
Remote Similarity	0.5789	NPC237525
Remote Similarity	0.5789	NPC114517
Remote Similarity	0.5789	NPC326212
Remote Similarity	0.5789	NPC4347
Remote Similarity	0.5714	NPC607953
Remote Similarity	0.5714	NPC604272
Remote Similarity	0.5652	NPC137958
Remote Similarity	0.5652	NPC291473
Remote Similarity	0.5652	NPC273330
Remote Similarity	0.5652	NPC608456
Remote Similarity	0.5652	NPC608545
Remote Similarity	0.55	NPC315349
Remote Similarity	0.55	NPC324808
Remote Similarity	0.55	NPC63621
Remote Similarity	0.55	NPC57729
Remote Similarity	0.55	NPC132307
Remote Similarity	0.55	NPC126925
Remote Similarity	0.55	NPC326992
Remote Similarity	0.55	NPC198301
Remote Similarity	0.55	NPC66043
Remote Similarity	0.55	NPC320262
Remote Similarity	0.55	NPC121517
Remote Similarity	0.55	NPC210672
Remote Similarity	0.55	NPC168375
Remote Similarity	0.55	NPC493325
Remote Similarity	0.55	NPC600066
Remote Similarity	0.55	NPC589060
Remote Similarity	0.55	NPC602461
Remote Similarity	0.55	NPC611850
Remote Similarity	0.5238	NPC226265
Remote Similarity	0.5238	NPC27988
Remote Similarity	0.5238	NPC219143
Remote Similarity	0.5238	NPC317120
Remote Similarity	0.5238	NPC254482
Remote Similarity	0.5238	NPC323678
Remote Similarity	0.5238	NPC110533
Remote Similarity	0.5238	NPC208525
Remote Similarity	0.5238	NPC599894
Remote Similarity	0.5238	NPC611396
Remote Similarity	0.5238	NPC611872
Remote Similarity	0.52	NPC279661
Remote Similarity	0.52	NPC183845
Remote Similarity	0.52	NPC611080
Remote Similarity	0.52	NPC570157

Drug Structure

External Identifiers

TTD	DIB009069
DrugBank	DB00128
ChEMBL	CHEMBL274323
IUPHAR/BPS
PharmaGKB	PA448494
KEGG Drug	D00013
PubChem CID	0
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