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 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	183331
0.1-0.2	23568
0.2-0.3	3500
0.3-0.4	1079
0.4-0.5	206
0.5-0.6	28
0.6-0.7	6
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
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	NPC18188
High Similarity	1.0	NPC609525
High Similarity	0.9444	NPC28446
High Similarity	0.9444	NPC610748
Remote Similarity	0.6818	NPC276294
Remote Similarity	0.6522	NPC600379
Remote Similarity	0.6316	NPC322658
Remote Similarity	0.6316	NPC114517
Remote Similarity	0.625	NPC323974
Remote Similarity	0.625	NPC599877
Remote Similarity	0.5789	NPC611712
Remote Similarity	0.5769	NPC50457
Remote Similarity	0.56	NPC101249
Remote Similarity	0.56	NPC611863
Remote Similarity	0.55	NPC18224
Remote Similarity	0.55	NPC125575
Remote Similarity	0.55	NPC605647
Remote Similarity	0.5455	NPC329263
Remote Similarity	0.5455	NPC304470
Remote Similarity	0.5455	NPC272830
Remote Similarity	0.5417	NPC137958
Remote Similarity	0.5417	NPC328710
Remote Similarity	0.5417	NPC291473
Remote Similarity	0.5417	NPC273330
Remote Similarity	0.5417	NPC608456
Remote Similarity	0.5417	NPC608545
Remote Similarity	0.5385	NPC326342
Remote Similarity	0.5238	NPC93479
Remote Similarity	0.5238	NPC57729
Remote Similarity	0.5238	NPC174368
Remote Similarity	0.5238	NPC86083
Remote Similarity	0.5238	NPC66043
Remote Similarity	0.5238	NPC265368
Remote Similarity	0.5238	NPC210672
Remote Similarity	0.5238	NPC589060
Remote Similarity	0.5217	NPC327542
Remote Similarity	0.5217	NPC58309
Remote Similarity	0.5217	NPC606002

Drug Structure

External Identifiers

TTD	DPR000001
DrugBank	DB02530
ChEMBL	CHEMBL96
IUPHAR/BPS
PharmaGKB
KEGG Drug	D00058
PubChem CID	119
ChEBI	59888
CAS Number	1956/12/2

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