NPASS drugs

Drug Information

Drug ID:	NPD8623
Drug Name:	Gamma-Aminobutyric Acid
Molecular Formula:	C4H9NO2
Canonical SMILES:	NCCCC(=O)O
Standard InCHI:	InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
Standard InCHIKey:	BTCSSZJGUNDROE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8623

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	425
0.1-0.2	21143
0.2-0.3	7745
0.3-0.4	1020
0.4-0.5	317
0.5-0.6	130
0.6-0.7	67
0.7-0.8	36
0.8-0.85	5
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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	NPC18188
High Similarity	0.8537	NPC329263
Intermediate Similarity	0.8049	NPC276294
Intermediate Similarity	0.8	NPC121517
Intermediate Similarity	0.8	NPC326992
Intermediate Similarity	0.8	NPC168375
Intermediate Similarity	0.8	NPC66043
Intermediate Similarity	0.7955	NPC327542
Intermediate Similarity	0.7857	NPC323974
Intermediate Similarity	0.7674	NPC327698
Intermediate Similarity	0.7674	NPC118459
Intermediate Similarity	0.7619	NPC167986
Intermediate Similarity	0.7619	NPC291186
Intermediate Similarity	0.7609	NPC273330
Intermediate Similarity	0.7609	NPC137958
Intermediate Similarity	0.7568	NPC114517
Intermediate Similarity	0.7447	NPC202525
Intermediate Similarity	0.7442	NPC132307
Intermediate Similarity	0.7442	NPC126925
Intermediate Similarity	0.7442	NPC325097
Intermediate Similarity	0.7292	NPC245768
Intermediate Similarity	0.7174	NPC93081
Intermediate Similarity	0.7174	NPC140872
Intermediate Similarity	0.7143	NPC53449
Intermediate Similarity	0.7111	NPC136476
Intermediate Similarity	0.7111	NPC49952
Intermediate Similarity	0.7083	NPC200550
Intermediate Similarity	0.7083	NPC155156
Intermediate Similarity	0.7021	NPC316231
Intermediate Similarity	0.7021	NPC162620
Intermediate Similarity	0.7021	NPC245027
Intermediate Similarity	0.7021	NPC226027
Intermediate Similarity	0.7021	NPC84636
Intermediate Similarity	0.7021	NPC324825
Intermediate Similarity	0.7021	NPC62045
Intermediate Similarity	0.7021	NPC112890
Intermediate Similarity	0.7021	NPC43204
Intermediate Similarity	0.7021	NPC174246
Intermediate Similarity	0.7	NPC2801
Intermediate Similarity	0.7	NPC272614
Intermediate Similarity	0.7	NPC229838
Intermediate Similarity	0.7	NPC116709
Intermediate Similarity	0.7	NPC21290
Remote Similarity	0.6957	NPC101249
Remote Similarity	0.6957	NPC136159
Remote Similarity	0.6939	NPC190184
Remote Similarity	0.6939	NPC197087
Remote Similarity	0.6889	NPC208793
Remote Similarity	0.6889	NPC285322
Remote Similarity	0.6875	NPC50457
Remote Similarity	0.6829	NPC63621
Remote Similarity	0.6809	NPC153370
Remote Similarity	0.6744	NPC326212
Remote Similarity	0.6744	NPC237525
Remote Similarity	0.6739	NPC309658
Remote Similarity	0.6667	NPC270805
Remote Similarity	0.6667	NPC17244
Remote Similarity	0.6667	NPC193989
Remote Similarity	0.6667	NPC170739
Remote Similarity	0.6667	NPC152451
Remote Similarity	0.6667	NPC198301
Remote Similarity	0.6667	NPC93888
Remote Similarity	0.6585	NPC9294
Remote Similarity	0.6538	NPC38463
Remote Similarity	0.6538	NPC325985
Remote Similarity	0.6531	NPC315977
Remote Similarity	0.6531	NPC125736
Remote Similarity	0.6486	NPC126681
Remote Similarity	0.6471	NPC183845
Remote Similarity	0.6471	NPC279661
Remote Similarity	0.6389	NPC149209
Remote Similarity	0.6383	NPC213876
Remote Similarity	0.6383	NPC297220
Remote Similarity	0.6383	NPC185755
Remote Similarity	0.6364	NPC177191
Remote Similarity	0.6364	NPC143722
Remote Similarity	0.6327	NPC328378
Remote Similarity	0.6275	NPC317815
Remote Similarity	0.625	NPC204364
Remote Similarity	0.625	NPC181588
Remote Similarity	0.6222	NPC254482
Remote Similarity	0.6222	NPC110533
Remote Similarity	0.6222	NPC326808
Remote Similarity	0.6222	NPC317691
Remote Similarity	0.6222	NPC226265
Remote Similarity	0.6222	NPC219143
Remote Similarity	0.62	NPC295832
Remote Similarity	0.62	NPC198398
Remote Similarity	0.62	NPC27359
Remote Similarity	0.6182	NPC321536
Remote Similarity	0.6154	NPC60672
Remote Similarity	0.6154	NPC321118
Remote Similarity	0.6154	NPC316889
Remote Similarity	0.6154	NPC322091
Remote Similarity	0.6111	NPC278209
Remote Similarity	0.6071	NPC68974
Remote Similarity	0.6047	NPC69179
Remote Similarity	0.6042	NPC198196
Remote Similarity	0.6038	NPC102815
Remote Similarity	0.6038	NPC327831
Remote Similarity	0.6038	NPC322573
Remote Similarity	0.6034	NPC106216
Remote Similarity	0.6034	NPC88898
Remote Similarity	0.6	NPC11433
Remote Similarity	0.6	NPC245346
Remote Similarity	0.6	NPC319279
Remote Similarity	0.6	NPC190385
Remote Similarity	0.6	NPC302003
Remote Similarity	0.6	NPC189301
Remote Similarity	0.6	NPC176164
Remote Similarity	0.5965	NPC302188
Remote Similarity	0.5962	NPC263065
Remote Similarity	0.5962	NPC189178
Remote Similarity	0.5932	NPC50047
Remote Similarity	0.5897	NPC61066
Remote Similarity	0.5897	NPC151140
Remote Similarity	0.5897	NPC174368
Remote Similarity	0.5897	NPC122768
Remote Similarity	0.5897	NPC104195
Remote Similarity	0.5893	NPC321468
Remote Similarity	0.5893	NPC316826
Remote Similarity	0.5893	NPC64250
Remote Similarity	0.5893	NPC327748
Remote Similarity	0.5893	NPC320598
Remote Similarity	0.5893	NPC254541
Remote Similarity	0.5893	NPC276928
Remote Similarity	0.5893	NPC317143
Remote Similarity	0.5893	NPC268927
Remote Similarity	0.5882	NPC114990
Remote Similarity	0.5833	NPC325534
Remote Similarity	0.5818	NPC317147
Remote Similarity	0.5818	NPC318260
Remote Similarity	0.5789	NPC327170
Remote Similarity	0.5789	NPC329564
Remote Similarity	0.5769	NPC155512
Remote Similarity	0.5763	NPC289691
Remote Similarity	0.575	NPC198126
Remote Similarity	0.5745	NPC107645
Remote Similarity	0.5738	NPC222327
Remote Similarity	0.5738	NPC188231
Remote Similarity	0.5714	NPC228932
Remote Similarity	0.569	NPC118429
Remote Similarity	0.5686	NPC286989
Remote Similarity	0.5682	NPC216443
Remote Similarity	0.5667	NPC174304
Remote Similarity	0.5667	NPC325597
Remote Similarity	0.566	NPC329495
Remote Similarity	0.5645	NPC7392
Remote Similarity	0.5645	NPC98329
Remote Similarity	0.5645	NPC81647
Remote Similarity	0.5641	NPC236709
Remote Similarity	0.5625	NPC43264
Remote Similarity	0.561	NPC280532
Remote Similarity	0.56	NPC118187
Remote Similarity	0.56	NPC316168

Drug Structure

External Identifiers

TTD	DPR000001
DrugBank	DB02530
ChEMBL	CHEMBL96
IUPHAR/BPS
PharmaGKB
KEGG Drug	D00058
PubChem CID	119
ChEBI	59888
CAS Number	56-12-2

Drug Properties

Molecular Weight	103.06
ALogP	-1.2313
MLogP	1.57
XLogP	-0.668
HDA	3
HBD	2
Rotatable Bonds	5
TPSA	63.32
RO5 Violation	0