NPASS drugs

Drug Information

Drug ID:	NPD9419
Drug Name:
Molecular Formula:	C8H13NO3
Canonical SMILES:	CCCC(=NC1CCOC1=O)O
Standard InCHI:	InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)
Standard InCHIKey:	VFFNZZXXTGXBOG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9419

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	100
0.1-0.2	14697
0.2-0.3	12273
0.3-0.4	3032
0.4-0.5	512
0.5-0.6	196
0.6-0.7	71
0.7-0.8	6
0.8-0.85	1
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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	0.9074	NPC473599
High Similarity	0.875	NPC477644
Intermediate Similarity	0.8448	NPC145658
Intermediate Similarity	0.7656	NPC477642
Intermediate Similarity	0.7547	NPC227850
Intermediate Similarity	0.7424	NPC477641
Intermediate Similarity	0.7424	NPC320865
Intermediate Similarity	0.7424	NPC477643
Intermediate Similarity	0.7069	NPC327831
Remote Similarity	0.6909	NPC153370
Remote Similarity	0.6897	NPC321118
Remote Similarity	0.6897	NPC316889
Remote Similarity	0.6852	NPC297220
Remote Similarity	0.6842	NPC322946
Remote Similarity	0.6786	NPC328378
Remote Similarity	0.6716	NPC314273
Remote Similarity	0.6716	NPC193280
Remote Similarity	0.6667	NPC327250
Remote Similarity	0.6618	NPC478256
Remote Similarity	0.6618	NPC476291
Remote Similarity	0.6618	NPC476285
Remote Similarity	0.6562	NPC327252
Remote Similarity	0.6552	NPC29950
Remote Similarity	0.6552	NPC19576
Remote Similarity	0.6545	NPC306238
Remote Similarity	0.6545	NPC248970
Remote Similarity	0.65	NPC322573
Remote Similarity	0.6471	NPC475808
Remote Similarity	0.6471	NPC28348
Remote Similarity	0.6471	NPC474298
Remote Similarity	0.6471	NPC473985
Remote Similarity	0.6471	NPC474299
Remote Similarity	0.6441	NPC263065
Remote Similarity	0.6441	NPC189178
Remote Similarity	0.6441	NPC329495
Remote Similarity	0.6429	NPC141325
Remote Similarity	0.6429	NPC136159
Remote Similarity	0.6393	NPC38463
Remote Similarity	0.6393	NPC313263
Remote Similarity	0.6379	NPC327239
Remote Similarity	0.6349	NPC321468
Remote Similarity	0.6349	NPC317143
Remote Similarity	0.6349	NPC316826
Remote Similarity	0.6349	NPC327748
Remote Similarity	0.6349	NPC254541
Remote Similarity	0.6338	NPC138435
Remote Similarity	0.6338	NPC476248
Remote Similarity	0.629	NPC318260
Remote Similarity	0.629	NPC317147
Remote Similarity	0.6269	NPC470108
Remote Similarity	0.625	NPC472595
Remote Similarity	0.625	NPC327170
Remote Similarity	0.625	NPC321419
Remote Similarity	0.625	NPC329564
Remote Similarity	0.6226	NPC326992
Remote Similarity	0.6226	NPC121517
Remote Similarity	0.6226	NPC168375
Remote Similarity	0.6212	NPC57420
Remote Similarity	0.619	NPC176164
Remote Similarity	0.619	NPC189301
Remote Similarity	0.6182	NPC43264
Remote Similarity	0.6176	NPC470109
Remote Similarity	0.6164	NPC476130
Remote Similarity	0.6164	NPC476324
Remote Similarity	0.614	NPC181588
Remote Similarity	0.6129	NPC325985
Remote Similarity	0.6122	NPC260324
Remote Similarity	0.6111	NPC43219
Remote Similarity	0.6102	NPC329181
Remote Similarity	0.6102	NPC319110
Remote Similarity	0.6094	NPC320598
Remote Similarity	0.6094	NPC321536
Remote Similarity	0.6087	NPC470110
Remote Similarity	0.6081	NPC472594
Remote Similarity	0.6066	NPC60672
Remote Similarity	0.6066	NPC322091
Remote Similarity	0.6027	NPC86064
Remote Similarity	0.6	NPC291186
Remote Similarity	0.6	NPC143722
Remote Similarity	0.6	NPC167986
Remote Similarity	0.5965	NPC309658
Remote Similarity	0.5949	NPC95478
Remote Similarity	0.5949	NPC145748
Remote Similarity	0.5949	NPC155670
Remote Similarity	0.5938	NPC328447
Remote Similarity	0.5932	NPC93888
Remote Similarity	0.5932	NPC270805
Remote Similarity	0.5926	NPC66043
Remote Similarity	0.5902	NPC190184
Remote Similarity	0.5902	NPC197087
Remote Similarity	0.5893	NPC325097
Remote Similarity	0.5893	NPC126925
Remote Similarity	0.5893	NPC132307
Remote Similarity	0.5882	NPC160661
Remote Similarity	0.5875	NPC227051
Remote Similarity	0.5833	NPC319175
Remote Similarity	0.5789	NPC118459
Remote Similarity	0.5789	NPC285322
Remote Similarity	0.5789	NPC327698
Remote Similarity	0.5789	NPC208793
Remote Similarity	0.5735	NPC289691
Remote Similarity	0.5732	NPC477728
Remote Similarity	0.5714	NPC475801
Remote Similarity	0.5714	NPC474593
Remote Similarity	0.5696	NPC246005
Remote Similarity	0.5692	NPC190385
Remote Similarity	0.566	NPC25237
Remote Similarity	0.566	NPC69179
Remote Similarity	0.5652	NPC128559
Remote Similarity	0.5652	NPC174304
Remote Similarity	0.5652	NPC325597
Remote Similarity	0.5647	NPC474576
Remote Similarity	0.5636	NPC53449
Remote Similarity	0.5614	NPC198301

Drug Structure

External Identifiers

TTD	DNC001090
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	443433
ChEBI
CAS Number

Drug Properties

Molecular Weight	171.09
ALogP	-0.8081
MLogP	1.9
XLogP	0.666
HDA	4
HBD	1
Rotatable Bonds	5
TPSA	58.89
RO5 Violation	0