NPASS drugs

Drug Information

Drug ID:	NPD8624
Drug Name:	Threonine
Molecular Formula:	C4H9NO3
Canonical SMILES:	C[C@H]([C@@H](C(=O)O)N)O
Standard InCHI:	"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1"
Standard InCHIKey:	AYFVYJQAPQTCCC-GBXIJSLDSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD8624

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	129503
0.1-0.2	75102
0.2-0.3	5931
0.3-0.4	793
0.4-0.5	269
0.5-0.6	68
0.6-0.7	36
0.7-0.8	8
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	4

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	NPC196676
High Similarity	1.0	NPC270805
High Similarity	1.0	NPC93888
High Similarity	1.0	NPC604873
Intermediate Similarity	0.7619	NPC168081
Intermediate Similarity	0.7143	NPC15417
Intermediate Similarity	0.7059	NPC116709
Intermediate Similarity	0.7059	NPC21290
Intermediate Similarity	0.7059	NPC272614
Intermediate Similarity	0.7059	NPC7208
Intermediate Similarity	0.7059	NPC605942
Intermediate Similarity	0.7	NPC325741
Remote Similarity	0.6818	NPC56867
Remote Similarity	0.6818	NPC255204
Remote Similarity	0.6818	NPC190385
Remote Similarity	0.6818	NPC283312
Remote Similarity	0.6818	NPC584408
Remote Similarity	0.6818	NPC608365
Remote Similarity	0.6667	NPC7521
Remote Similarity	0.6522	NPC561975
Remote Similarity	0.65	NPC226265
Remote Similarity	0.65	NPC219143
Remote Similarity	0.65	NPC317120
Remote Similarity	0.65	NPC254482
Remote Similarity	0.65	NPC110533
Remote Similarity	0.65	NPC599894
Remote Similarity	0.65	NPC611396
Remote Similarity	0.65	NPC611872
Remote Similarity	0.625	NPC579382
Remote Similarity	0.619	NPC317691
Remote Similarity	0.6087	NPC140823
Remote Similarity	0.6	NPC315349
Remote Similarity	0.6	NPC324808
Remote Similarity	0.6	NPC63621
Remote Similarity	0.6	NPC132307
Remote Similarity	0.6	NPC126925
Remote Similarity	0.6	NPC326992
Remote Similarity	0.6	NPC140800
Remote Similarity	0.6	NPC320262
Remote Similarity	0.6	NPC121517
Remote Similarity	0.6	NPC326501
Remote Similarity	0.6	NPC168375
Remote Similarity	0.6	NPC493325
Remote Similarity	0.6	NPC500332
Remote Similarity	0.6	NPC600066
Remote Similarity	0.6	NPC592515
Remote Similarity	0.6	NPC602461
Remote Similarity	0.6	NPC611850
Remote Similarity	0.5909	NPC43169
Remote Similarity	0.5909	NPC327895
Remote Similarity	0.5909	NPC112224
Remote Similarity	0.5909	NPC602393
Remote Similarity	0.5909	NPC604906
Remote Similarity	0.5909	NPC609420
Remote Similarity	0.5714	NPC323678
Remote Similarity	0.5714	NPC93617
Remote Similarity	0.5714	NPC326464
Remote Similarity	0.5652	NPC157215
Remote Similarity	0.5652	NPC49952
Remote Similarity	0.5652	NPC319551
Remote Similarity	0.5652	NPC136476
Remote Similarity	0.5652	NPC66343
Remote Similarity	0.55	NPC250870
Remote Similarity	0.55	NPC237525
Remote Similarity	0.55	NPC490959
Remote Similarity	0.55	NPC191084
Remote Similarity	0.55	NPC326212
Remote Similarity	0.55	NPC4347
Remote Similarity	0.55	NPC609162
Remote Similarity	0.5455	NPC118459
Remote Similarity	0.5455	NPC45410
Remote Similarity	0.5455	NPC327698
Remote Similarity	0.5455	NPC326522
Remote Similarity	0.5455	NPC297124
Remote Similarity	0.5455	NPC53449
Remote Similarity	0.5455	NPC328956
Remote Similarity	0.5455	NPC490188
Remote Similarity	0.5455	NPC523298
Remote Similarity	0.5455	NPC611767
Remote Similarity	0.5417	NPC257948
Remote Similarity	0.5385	NPC295652
Remote Similarity	0.5385	NPC130212
Remote Similarity	0.5333	NPC534256
Remote Similarity	0.5263	NPC9294
Remote Similarity	0.5263	NPC307739
Remote Similarity	0.5263	NPC76217
Remote Similarity	0.5263	NPC212144
Remote Similarity	0.5263	NPC178595
Remote Similarity	0.5263	NPC607709
Remote Similarity	0.5263	NPC609616
Remote Similarity	0.5263	NPC611841
Remote Similarity	0.5238	NPC321766
Remote Similarity	0.5238	NPC198301
Remote Similarity	0.5238	NPC319723
Remote Similarity	0.5238	NPC493747
Remote Similarity	0.5238	NPC564901
Remote Similarity	0.5217	NPC327542
Remote Similarity	0.5217	NPC245027
Remote Similarity	0.5217	NPC283018
Remote Similarity	0.5217	NPC84636
Remote Similarity	0.5217	NPC12498
Remote Similarity	0.5217	NPC162620
Remote Similarity	0.5217	NPC62045
Remote Similarity	0.5217	NPC98163
Remote Similarity	0.5217	NPC226027
Remote Similarity	0.5217	NPC89042
Remote Similarity	0.5217	NPC174246
Remote Similarity	0.5217	NPC232152
Remote Similarity	0.5217	NPC43204
Remote Similarity	0.5217	NPC325965
Remote Similarity	0.5217	NPC572503
Remote Similarity	0.5217	NPC606002
Remote Similarity	0.5217	NPC607410
Remote Similarity	0.5217	NPC611834
Remote Similarity	0.5185	NPC492226
Remote Similarity	0.5172	NPC318101

Drug Structure

External Identifiers

TTD
DrugBank	DB00156
ChEMBL	CHEMBL291747
IUPHAR/BPS
PharmaGKB	PA451673
KEGG Drug	D00041
PubChem CID	0
ChEBI	16857
CAS Number	72-19-5

Drug Properties

Molecular Weight	119.06
ALogP	-1.6062
MLogP	1.46
XLogP	-3.496
HDA	4
HBD	3
Rotatable Bonds	6
TPSA	83.55
RO5 Violation	0