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:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD8624

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	218
0.1-0.2	15332
0.2-0.3	11574
0.3-0.4	2937
0.4-0.5	507
0.5-0.6	205
0.6-0.7	76
0.7-0.8	33
0.8-0.85	5
0.85-0.9	1
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	NPC93888
High Similarity	1.0	NPC270805
High Similarity	0.8542	NPC327542
Intermediate Similarity	0.8444	NPC226265
Intermediate Similarity	0.8444	NPC219143
Intermediate Similarity	0.8222	NPC168375
Intermediate Similarity	0.8222	NPC326992
Intermediate Similarity	0.8222	NPC121517
Intermediate Similarity	0.7959	NPC181588
Intermediate Similarity	0.7872	NPC167986
Intermediate Similarity	0.7872	NPC291186
Intermediate Similarity	0.7818	NPC93861
Intermediate Similarity	0.7818	NPC327895
Intermediate Similarity	0.7818	NPC43169
Intermediate Similarity	0.7818	NPC112224
Intermediate Similarity	0.7708	NPC126925
Intermediate Similarity	0.7708	NPC132307
Intermediate Similarity	0.7708	NPC325097
Intermediate Similarity	0.76	NPC136159
Intermediate Similarity	0.7551	NPC118459
Intermediate Similarity	0.7551	NPC327698
Intermediate Similarity	0.7547	NPC329495
Intermediate Similarity	0.75	NPC107645
Intermediate Similarity	0.75	NPC190385
Intermediate Similarity	0.7447	NPC66043
Intermediate Similarity	0.7447	NPC53449
Intermediate Similarity	0.74	NPC309658
Intermediate Similarity	0.7333	NPC272614
Intermediate Similarity	0.7333	NPC116709
Intermediate Similarity	0.7333	NPC21290
Intermediate Similarity	0.7308	NPC286989
Intermediate Similarity	0.72	NPC329263
Intermediate Similarity	0.717	NPC198398
Intermediate Similarity	0.717	NPC27359
Intermediate Similarity	0.717	NPC295832
Intermediate Similarity	0.7111	NPC191084
Intermediate Similarity	0.7111	NPC250870
Intermediate Similarity	0.7111	NPC168052
Intermediate Similarity	0.7059	NPC136476
Intermediate Similarity	0.7059	NPC49952
Intermediate Similarity	0.7	NPC198301
Remote Similarity	0.6981	NPC84636
Remote Similarity	0.6981	NPC162620
Remote Similarity	0.6981	NPC174246
Remote Similarity	0.6981	NPC62045
Remote Similarity	0.6981	NPC170739
Remote Similarity	0.6981	NPC152451
Remote Similarity	0.6981	NPC245027
Remote Similarity	0.6981	NPC193989
Remote Similarity	0.6981	NPC226027
Remote Similarity	0.6981	NPC43204
Remote Similarity	0.6949	NPC68974
Remote Similarity	0.6863	NPC208793
Remote Similarity	0.6863	NPC285322
Remote Similarity	0.6852	NPC315977
Remote Similarity	0.6825	NPC118524
Remote Similarity	0.6809	NPC63621
Remote Similarity	0.6792	NPC93081
Remote Similarity	0.6792	NPC153370
Remote Similarity	0.6792	NPC140872
Remote Similarity	0.6786	NPC60672
Remote Similarity	0.6786	NPC322091
Remote Similarity	0.6735	NPC237525
Remote Similarity	0.6735	NPC326212
Remote Similarity	0.6731	NPC297220
Remote Similarity	0.6667	NPC324825
Remote Similarity	0.6667	NPC2801
Remote Similarity	0.6667	NPC18188
Remote Similarity	0.6667	NPC112890
Remote Similarity	0.6667	NPC315199
Remote Similarity	0.6667	NPC316231
Remote Similarity	0.6667	NPC328378
Remote Similarity	0.6613	NPC106216
Remote Similarity	0.6613	NPC88898
Remote Similarity	0.6607	NPC317815
Remote Similarity	0.6604	NPC204364
Remote Similarity	0.6596	NPC9294
Remote Similarity	0.6545	NPC125736
Remote Similarity	0.6545	NPC273330
Remote Similarity	0.6545	NPC137958
Remote Similarity	0.65	NPC473599
Remote Similarity	0.6491	NPC316889
Remote Similarity	0.6491	NPC321118
Remote Similarity	0.6444	NPC84444
Remote Similarity	0.6444	NPC145217
Remote Similarity	0.6429	NPC315780
Remote Similarity	0.6415	NPC213876
Remote Similarity	0.6415	NPC198196
Remote Similarity	0.6415	NPC185755
Remote Similarity	0.6379	NPC102815
Remote Similarity	0.6316	NPC197087
Remote Similarity	0.6316	NPC190184
Remote Similarity	0.6308	NPC196359
Remote Similarity	0.6308	NPC78312
Remote Similarity	0.6308	NPC135539
Remote Similarity	0.6308	NPC221764
Remote Similarity	0.6275	NPC326808
Remote Similarity	0.6275	NPC254482
Remote Similarity	0.6275	NPC110533
Remote Similarity	0.6275	NPC317691
Remote Similarity	0.6271	NPC38463
Remote Similarity	0.6226	NPC191136
Remote Similarity	0.6222	NPC141902
Remote Similarity	0.6212	NPC107224
Remote Similarity	0.6207	NPC279661
Remote Similarity	0.6207	NPC183845
Remote Similarity	0.6167	NPC278209
Remote Similarity	0.6154	NPC276294
Remote Similarity	0.614	NPC155156
Remote Similarity	0.614	NPC200550
Remote Similarity	0.6102	NPC327831
Remote Similarity	0.6066	NPC176164
Remote Similarity	0.6066	NPC189301
Remote Similarity	0.6038	NPC323974
Remote Similarity	0.6034	NPC123814
Remote Similarity	0.6	NPC101249
Remote Similarity	0.6	NPC325985
Remote Similarity	0.5968	NPC321468
Remote Similarity	0.5968	NPC254541
Remote Similarity	0.5968	NPC317143
Remote Similarity	0.5968	NPC316826
Remote Similarity	0.5968	NPC327748
Remote Similarity	0.5965	NPC114990
Remote Similarity	0.5962	NPC35661
Remote Similarity	0.5957	NPC114517
Remote Similarity	0.5918	NPC5505
Remote Similarity	0.5902	NPC318260
Remote Similarity	0.5902	NPC317147
Remote Similarity	0.5893	NPC96966
Remote Similarity	0.5893	NPC227850
Remote Similarity	0.5893	NPC29222
Remote Similarity	0.5893	NPC121062
Remote Similarity	0.5882	NPC474298
Remote Similarity	0.5882	NPC473985
Remote Similarity	0.5882	NPC28348
Remote Similarity	0.5882	NPC475808
Remote Similarity	0.5882	NPC474299
Remote Similarity	0.5873	NPC329564
Remote Similarity	0.5873	NPC327170
Remote Similarity	0.5873	NPC321419
Remote Similarity	0.5846	NPC145658
Remote Similarity	0.5833	NPC322573
Remote Similarity	0.5818	NPC228932
Remote Similarity	0.5806	NPC302003
Remote Similarity	0.5806	NPC245346
Remote Similarity	0.5806	NPC11433
Remote Similarity	0.5778	NPC126681
Remote Similarity	0.5775	NPC476248
Remote Similarity	0.5763	NPC35816
Remote Similarity	0.5763	NPC325180
Remote Similarity	0.5763	NPC474322
Remote Similarity	0.5758	NPC160661
Remote Similarity	0.5758	NPC472609
Remote Similarity	0.5745	NPC313303
Remote Similarity	0.5714	NPC276928
Remote Similarity	0.5714	NPC316168
Remote Similarity	0.5714	NPC64250
Remote Similarity	0.5714	NPC320598
Remote Similarity	0.5714	NPC321536
Remote Similarity	0.5714	NPC268927
Remote Similarity	0.5714	NPC118187
Remote Similarity	0.569	NPC319175
Remote Similarity	0.5667	NPC145235
Remote Similarity	0.5667	NPC272396
Remote Similarity	0.566	NPC24751
Remote Similarity	0.566	NPC121018
Remote Similarity	0.566	NPC19044
Remote Similarity	0.566	NPC100742
Remote Similarity	0.566	NPC97444
Remote Similarity	0.566	NPC192402
Remote Similarity	0.5652	NPC472579
Remote Similarity	0.5645	NPC8979
Remote Similarity	0.5634	NPC185084
Remote Similarity	0.5634	NPC55274
Remote Similarity	0.5625	NPC143722
Remote Similarity	0.5625	NPC177191
Remote Similarity	0.5614	NPC318523
Remote Similarity	0.5614	NPC200618
Remote Similarity	0.5614	NPC131770

Drug Structure

External Identifiers

TTD
DrugBank	DB00156
ChEMBL	CHEMBL291747
IUPHAR/BPS
PharmaGKB	PA451673
KEGG Drug	D00041
PubChem CID
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