NPASS drugs

Drug Information

Drug ID:	NPD9019
Drug Name:	6-Aminocaproic Acid
Molecular Formula:	C6H13NO2
Canonical SMILES:	NCCCCCC(=O)O
Standard InCHI:	"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)"
Standard InCHIKey:	SLXKOJJOQWFEFD-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9019

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	182393
0.1-0.2	24893
0.2-0.3	3036
0.3-0.4	892
0.4-0.5	415
0.5-0.6	58
0.6-0.7	21
0.7-0.8	1
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
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	NPC323974
High Similarity	1.0	NPC599877
Intermediate Similarity	0.84	NPC50457
Intermediate Similarity	0.75	NPC276294
Remote Similarity	0.6522	NPC134782
Remote Similarity	0.6522	NPC268826
Remote Similarity	0.6522	NPC91620
Remote Similarity	0.625	NPC214610
Remote Similarity	0.625	NPC118968
Remote Similarity	0.625	NPC18188
Remote Similarity	0.625	NPC52334
Remote Similarity	0.625	NPC183424
Remote Similarity	0.625	NPC52290
Remote Similarity	0.625	NPC294085
Remote Similarity	0.625	NPC181399
Remote Similarity	0.625	NPC530877
Remote Similarity	0.625	NPC535934
Remote Similarity	0.625	NPC564299
Remote Similarity	0.625	NPC607179
Remote Similarity	0.625	NPC609525
Remote Similarity	0.625	NPC611942
Remote Similarity	0.6	NPC175342
Remote Similarity	0.6	NPC28446
Remote Similarity	0.6	NPC124318
Remote Similarity	0.6	NPC610748
Remote Similarity	0.5769	NPC155263
Remote Similarity	0.5652	NPC18224
Remote Similarity	0.5652	NPC605647
Remote Similarity	0.5556	NPC605210
Remote Similarity	0.5556	NPC96146
Remote Similarity	0.5556	NPC19047
Remote Similarity	0.5556	NPC72394
Remote Similarity	0.5556	NPC604218
Remote Similarity	0.5556	NPC261080
Remote Similarity	0.5556	NPC608084
Remote Similarity	0.5556	NPC258000
Remote Similarity	0.5556	NPC37132
Remote Similarity	0.5556	NPC328710
Remote Similarity	0.5556	NPC92656
Remote Similarity	0.5556	NPC602184
Remote Similarity	0.5556	NPC605254
Remote Similarity	0.5556	NPC603559
Remote Similarity	0.5556	NPC171382
Remote Similarity	0.5556	NPC165208
Remote Similarity	0.5556	NPC52607
Remote Similarity	0.5556	NPC301696
Remote Similarity	0.5556	NPC196924
Remote Similarity	0.5556	NPC307783
Remote Similarity	0.5556	NPC154186
Remote Similarity	0.5556	NPC149184
Remote Similarity	0.5556	NPC602818
Remote Similarity	0.5556	NPC115061
Remote Similarity	0.5556	NPC42926
Remote Similarity	0.5556	NPC236566
Remote Similarity	0.5556	NPC611698
Remote Similarity	0.5556	NPC251059
Remote Similarity	0.5556	NPC300228
Remote Similarity	0.5556	NPC283274
Remote Similarity	0.5556	NPC32021
Remote Similarity	0.5556	NPC165967
Remote Similarity	0.5556	NPC14227
Remote Similarity	0.5556	NPC576959
Remote Similarity	0.5556	NPC590628
Remote Similarity	0.5484	NPC546628
Remote Similarity	0.5417	NPC93479
Remote Similarity	0.5417	NPC174368
Remote Similarity	0.5417	NPC86083
Remote Similarity	0.5357	NPC89461
Remote Similarity	0.5357	NPC604140
Remote Similarity	0.5357	NPC544977
Remote Similarity	0.5172	NPC305693
Remote Similarity	0.5172	NPC279661
Remote Similarity	0.5172	NPC183845
Remote Similarity	0.5172	NPC318348
Remote Similarity	0.5172	NPC112890
Remote Similarity	0.5172	NPC316231
Remote Similarity	0.5172	NPC270659
Remote Similarity	0.5172	NPC317203
Remote Similarity	0.5172	NPC37819
Remote Similarity	0.5172	NPC539277
Remote Similarity	0.5172	NPC579057
Remote Similarity	0.5172	NPC612038
Remote Similarity	0.5152	NPC71969

Drug Structure

External Identifiers

TTD	DAP000200
DrugBank	DB00513
ChEMBL	CHEMBL1046
IUPHAR/BPS	6574
PharmaGKB	PA164774947
KEGG Drug	D00160
PubChem CID	564
ChEBI	57826
CAS Number	60-32-2

Drug Properties

Molecular Weight	131.09
ALogP	-1.8073
MLogP	1.79
XLogP	0.048
HDA	3
HBD	2
Rotatable Bonds	7
TPSA	63.32
RO5 Violation	0