NPASS drugs

Drug Information

Drug ID:	NPD9044
Drug Name:	Lysine
Molecular Formula:	C6H14N2O2
Canonical SMILES:	NCCCC[C@@H](C(=O)O)N
Standard InCHI:	InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
Standard InCHIKey:	KDXKERNSBIXSRK-YFKPBYRVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD9044

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	67
0.1-0.2	15596
0.2-0.3	11954
0.3-0.4	2421
0.4-0.5	520
0.5-0.6	172
0.6-0.7	89
0.7-0.8	45
0.8-0.85	15
0.85-0.9	8
0.9-0.95	0
0.95-1	3

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	NPC112890
High Similarity	1.0	NPC316231
High Similarity	1.0	NPC324825
High Similarity	0.8936	NPC93081
High Similarity	0.8936	NPC140872
High Similarity	0.8889	NPC323974
High Similarity	0.88	NPC279661
High Similarity	0.88	NPC183845
High Similarity	0.8696	NPC118459
High Similarity	0.8696	NPC327698
High Similarity	0.8654	NPC278209
Intermediate Similarity	0.8491	NPC189301
Intermediate Similarity	0.8491	NPC176164
Intermediate Similarity	0.8333	NPC320598
Intermediate Similarity	0.8333	NPC254541
Intermediate Similarity	0.8182	NPC68974
Intermediate Similarity	0.8	NPC268927
Intermediate Similarity	0.8	NPC84636
Intermediate Similarity	0.8	NPC43204
Intermediate Similarity	0.8	NPC245027
Intermediate Similarity	0.8	NPC64250
Intermediate Similarity	0.8	NPC62045
Intermediate Similarity	0.8	NPC226027
Intermediate Similarity	0.8	NPC162620
Intermediate Similarity	0.8	NPC174246
Intermediate Similarity	0.8	NPC276928
Intermediate Similarity	0.7917	NPC329263
Intermediate Similarity	0.7885	NPC190184
Intermediate Similarity	0.7885	NPC197087
Intermediate Similarity	0.7872	NPC276294
Intermediate Similarity	0.7843	NPC273330
Intermediate Similarity	0.7843	NPC137958
Intermediate Similarity	0.7843	NPC50457
Intermediate Similarity	0.7826	NPC326992
Intermediate Similarity	0.7826	NPC121517
Intermediate Similarity	0.7826	NPC168375
Intermediate Similarity	0.7692	NPC155512
Intermediate Similarity	0.7627	NPC278881
Intermediate Similarity	0.75	NPC291186
Intermediate Similarity	0.75	NPC167986
Intermediate Similarity	0.7455	NPC325985
Intermediate Similarity	0.7455	NPC38463
Intermediate Similarity	0.7347	NPC126925
Intermediate Similarity	0.7347	NPC132307
Intermediate Similarity	0.7347	NPC325097
Intermediate Similarity	0.7273	NPC2801
Intermediate Similarity	0.7255	NPC136159
Intermediate Similarity	0.7255	NPC101249
Intermediate Similarity	0.7193	NPC302003
Intermediate Similarity	0.7193	NPC11433
Intermediate Similarity	0.7193	NPC245346
Intermediate Similarity	0.7119	NPC118429
Intermediate Similarity	0.7115	NPC153370
Intermediate Similarity	0.7097	NPC188231
Intermediate Similarity	0.7097	NPC222327
Intermediate Similarity	0.7097	NPC60424
Intermediate Similarity	0.7097	NPC314221
Intermediate Similarity	0.7083	NPC237525
Intermediate Similarity	0.7083	NPC66043
Intermediate Similarity	0.7083	NPC53449
Intermediate Similarity	0.7083	NPC326212
Intermediate Similarity	0.7069	NPC317143
Intermediate Similarity	0.7069	NPC327748
Intermediate Similarity	0.7069	NPC321536
Intermediate Similarity	0.7069	NPC321468
Intermediate Similarity	0.7069	NPC316826
Intermediate Similarity	0.7059	NPC49952
Intermediate Similarity	0.7059	NPC136476
Intermediate Similarity	0.7021	NPC18188
Intermediate Similarity	0.7018	NPC318260
Intermediate Similarity	0.7018	NPC317147
Remote Similarity	0.6984	NPC107224
Remote Similarity	0.6964	NPC322573
Remote Similarity	0.6957	NPC272614
Remote Similarity	0.6957	NPC21290
Remote Similarity	0.6957	NPC116709
Remote Similarity	0.6949	NPC329564
Remote Similarity	0.6949	NPC143722
Remote Similarity	0.6949	NPC327170
Remote Similarity	0.6897	NPC319279
Remote Similarity	0.6897	NPC190385
Remote Similarity	0.6885	NPC103130
Remote Similarity	0.6885	NPC226453
Remote Similarity	0.6875	NPC15864
Remote Similarity	0.6863	NPC208793
Remote Similarity	0.6863	NPC285322
Remote Similarity	0.6852	NPC125736
Remote Similarity	0.6818	NPC315897
Remote Similarity	0.6809	NPC63621
Remote Similarity	0.6731	NPC297220
Remote Similarity	0.6731	NPC213876
Remote Similarity	0.6731	NPC309658
Remote Similarity	0.6731	NPC185755
Remote Similarity	0.6667	NPC270805
Remote Similarity	0.6667	NPC170739
Remote Similarity	0.6667	NPC327985
Remote Similarity	0.6667	NPC193989
Remote Similarity	0.6667	NPC152451
Remote Similarity	0.6667	NPC328378
Remote Similarity	0.6667	NPC198301
Remote Similarity	0.6667	NPC93888
Remote Similarity	0.6613	NPC315744
Remote Similarity	0.6613	NPC289691
Remote Similarity	0.6604	NPC181588
Remote Similarity	0.6567	NPC185084
Remote Similarity	0.6545	NPC315977
Remote Similarity	0.6508	NPC174304
Remote Similarity	0.6508	NPC325597
Remote Similarity	0.6491	NPC60672
Remote Similarity	0.6491	NPC316889
Remote Similarity	0.6491	NPC322091
Remote Similarity	0.6491	NPC321118
Remote Similarity	0.6429	NPC200550
Remote Similarity	0.6429	NPC322946
Remote Similarity	0.6429	NPC155156
Remote Similarity	0.6406	NPC287693
Remote Similarity	0.6406	NPC325534
Remote Similarity	0.6379	NPC327831
Remote Similarity	0.6364	NPC133183
Remote Similarity	0.6364	NPC322274
Remote Similarity	0.6349	NPC106216
Remote Similarity	0.6349	NPC88898
Remote Similarity	0.6316	NPC317815
Remote Similarity	0.6316	NPC263065
Remote Similarity	0.6316	NPC189178
Remote Similarity	0.6308	NPC118524
Remote Similarity	0.6308	NPC196359
Remote Similarity	0.6308	NPC78312
Remote Similarity	0.6308	NPC135539
Remote Similarity	0.6308	NPC221764
Remote Similarity	0.6304	NPC328710
Remote Similarity	0.6304	NPC18224
Remote Similarity	0.6304	NPC175342
Remote Similarity	0.6296	NPC204364
Remote Similarity	0.629	NPC302188
Remote Similarity	0.6275	NPC226265
Remote Similarity	0.6275	NPC326808
Remote Similarity	0.6275	NPC219143
Remote Similarity	0.6275	NPC254482
Remote Similarity	0.6275	NPC110533
Remote Similarity	0.6275	NPC317691
Remote Similarity	0.625	NPC472609
Remote Similarity	0.625	NPC50047
Remote Similarity	0.625	NPC114990
Remote Similarity	0.625	NPC9294
Remote Similarity	0.6212	NPC319046
Remote Similarity	0.6182	NPC327542
Remote Similarity	0.6176	NPC328457
Remote Similarity	0.614	NPC29950
Remote Similarity	0.614	NPC19576
Remote Similarity	0.6129	NPC177191
Remote Similarity	0.6119	NPC126779
Remote Similarity	0.6111	NPC198196
Remote Similarity	0.6102	NPC102815
Remote Similarity	0.6094	NPC57420
Remote Similarity	0.6042	NPC317203
Remote Similarity	0.6034	NPC329495
Remote Similarity	0.6034	NPC474322
Remote Similarity	0.6	NPC316168
Remote Similarity	0.6	NPC320221
Remote Similarity	0.5965	NPC319175
Remote Similarity	0.5965	NPC327239
Remote Similarity	0.5957	NPC114517
Remote Similarity	0.5918	NPC134782
Remote Similarity	0.5918	NPC155263
Remote Similarity	0.5915	NPC327272
Remote Similarity	0.5909	NPC470108
Remote Similarity	0.5893	NPC29222
Remote Similarity	0.5893	NPC121062
Remote Similarity	0.5893	NPC96966
Remote Similarity	0.5873	NPC321419
Remote Similarity	0.5867	NPC219340
Remote Similarity	0.5862	NPC202525
Remote Similarity	0.5857	NPC55274
Remote Similarity	0.5833	NPC10915
Remote Similarity	0.5821	NPC470109
Remote Similarity	0.5818	NPC228932
Remote Similarity	0.58	NPC252843
Remote Similarity	0.58	NPC109026
Remote Similarity	0.58	NPC69179
Remote Similarity	0.5789	NPC286989
Remote Similarity	0.5789	NPC17244
Remote Similarity	0.5781	NPC322206
Remote Similarity	0.5778	NPC126681
Remote Similarity	0.5763	NPC123814
Remote Similarity	0.5763	NPC8488
Remote Similarity	0.5763	NPC333075
Remote Similarity	0.5763	NPC245768
Remote Similarity	0.5763	NPC274499
Remote Similarity	0.5735	NPC470110
Remote Similarity	0.5714	NPC306973
Remote Similarity	0.5714	NPC118187
Remote Similarity	0.5692	NPC327252
Remote Similarity	0.5686	NPC73245
Remote Similarity	0.5686	NPC268826
Remote Similarity	0.5667	NPC145235
Remote Similarity	0.5652	NPC174368
Remote Similarity	0.5636	NPC191136
Remote Similarity	0.5614	NPC227850
Remote Similarity	0.5614	NPC318523

Drug Structure

External Identifiers

TTD
DrugBank	DB00123
ChEMBL	CHEMBL8085
IUPHAR/BPS
PharmaGKB	PA450280
KEGG Drug	D02304
PubChem CID
ChEBI	18019
CAS Number	56-87-1

Drug Properties

Molecular Weight	146.11
ALogP	-2.7491
MLogP	1.68
XLogP	-2.949
HDA	4
HBD	3
Rotatable Bonds	8
TPSA	89.34
RO5 Violation	0