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:	Pre-clinical
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD8614

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	173349
0.1-0.2	34174
0.2-0.3	3392
0.3-0.4	480
0.4-0.5	223
0.5-0.6	68
0.6-0.7	11
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	NPC153370
High Similarity	1.0	NPC34908
Intermediate Similarity	0.75	NPC190184
Intermediate Similarity	0.75	NPC197087
Remote Similarity	0.6296	NPC120256
Remote Similarity	0.625	NPC283312
Remote Similarity	0.619	NPC63621
Remote Similarity	0.619	NPC326992
Remote Similarity	0.619	NPC320262
Remote Similarity	0.619	NPC121517
Remote Similarity	0.619	NPC168375
Remote Similarity	0.619	NPC600066
Remote Similarity	0.6087	NPC232152
Remote Similarity	0.6087	NPC325965
Remote Similarity	0.6087	NPC600228
Remote Similarity	0.5833	NPC157215
Remote Similarity	0.5833	NPC49952
Remote Similarity	0.5833	NPC319551
Remote Similarity	0.5833	NPC136476
Remote Similarity	0.5833	NPC66343
Remote Similarity	0.5833	NPC556549
Remote Similarity	0.5652	NPC329263
Remote Similarity	0.5652	NPC304470
Remote Similarity	0.5652	NPC118459
Remote Similarity	0.5652	NPC45410
Remote Similarity	0.5652	NPC309658
Remote Similarity	0.5652	NPC272830
Remote Similarity	0.5652	NPC327698
Remote Similarity	0.5652	NPC53449
Remote Similarity	0.5652	NPC328956
Remote Similarity	0.5652	NPC490188
Remote Similarity	0.5652	NPC607953
Remote Similarity	0.5652	NPC525794
Remote Similarity	0.5652	NPC604272
Remote Similarity	0.5652	NPC611767
Remote Similarity	0.56	NPC257948
Remote Similarity	0.55	NPC116709
Remote Similarity	0.55	NPC21290
Remote Similarity	0.55	NPC272614
Remote Similarity	0.55	NPC7208
Remote Similarity	0.55	NPC605942
Remote Similarity	0.5417	NPC292388
Remote Similarity	0.5417	NPC245027
Remote Similarity	0.5417	NPC317178
Remote Similarity	0.5417	NPC12498
Remote Similarity	0.5417	NPC162620
Remote Similarity	0.5417	NPC62045
Remote Similarity	0.5417	NPC264169
Remote Similarity	0.5417	NPC279901
Remote Similarity	0.5417	NPC232343
Remote Similarity	0.5417	NPC549559
Remote Similarity	0.5417	NPC601942
Remote Similarity	0.5417	NPC611834
Remote Similarity	0.5385	NPC539689
Remote Similarity	0.5385	NPC573714
Remote Similarity	0.5385	NPC608987
Remote Similarity	0.5385	NPC611677
Remote Similarity	0.5217	NPC226265
Remote Similarity	0.5217	NPC219143
Remote Similarity	0.5217	NPC317120
Remote Similarity	0.5217	NPC254482
Remote Similarity	0.5217	NPC110533
Remote Similarity	0.5217	NPC599894
Remote Similarity	0.5217	NPC611396
Remote Similarity	0.5217	NPC611872
Remote Similarity	0.52	NPC115358
Remote Similarity	0.52	NPC296912
Remote Similarity	0.52	NPC297753
Remote Similarity	0.52	NPC280452
Remote Similarity	0.52	NPC514618
Remote Similarity	0.52	NPC556582
Remote Similarity	0.5185	NPC318724
Remote Similarity	0.5185	NPC170739
Remote Similarity	0.5185	NPC88898
Remote Similarity	0.5185	NPC152451
Remote Similarity	0.5185	NPC136159
Remote Similarity	0.5185	NPC321352
Remote Similarity	0.5185	NPC56198
Remote Similarity	0.5185	NPC193989
Remote Similarity	0.5185	NPC106216
Remote Similarity	0.5185	NPC579382
Remote Similarity	0.5185	NPC611828
Remote Similarity	0.5172	NPC174600

Drug Structure

External Identifiers

TTD
DrugBank	DB00174
ChEMBL	CHEMBL58832
IUPHAR/BPS
PharmaGKB	PA164776968
KEGG Drug
PubChem CID	0
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