NPASS drugs

Drug Information

Drug ID:	NPD9438
Drug Name:
Molecular Formula:	C8H15NO2
Canonical SMILES:	NCC1CCC(CC1)C(=O)O
Standard InCHI:	InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)
Standard InCHIKey:	GYDJEQRTZSCIOI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9438

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	41
0.1-0.2	2136
0.2-0.3	15989
0.3-0.4	9178
0.4-0.5	3107
0.5-0.6	378
0.6-0.7	57
0.7-0.8	1
0.8-0.85	2
0.85-0.9	0
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	NPC319279
Intermediate Similarity	0.8167	NPC302188
Intermediate Similarity	0.8	NPC50457
Intermediate Similarity	0.7547	NPC323974
Remote Similarity	0.6949	NPC155512
Remote Similarity	0.6897	NPC226027
Remote Similarity	0.6897	NPC324825
Remote Similarity	0.6897	NPC62045
Remote Similarity	0.6897	NPC43204
Remote Similarity	0.6897	NPC84636
Remote Similarity	0.6897	NPC316231
Remote Similarity	0.6897	NPC112890
Remote Similarity	0.6897	NPC162620
Remote Similarity	0.6897	NPC245027
Remote Similarity	0.6897	NPC174246
Remote Similarity	0.6727	NPC276294
Remote Similarity	0.6667	NPC314679
Remote Similarity	0.6545	NPC248763
Remote Similarity	0.6545	NPC325452
Remote Similarity	0.6522	NPC188231
Remote Similarity	0.6522	NPC222327
Remote Similarity	0.6491	NPC55023
Remote Similarity	0.6452	NPC279661
Remote Similarity	0.6452	NPC183845
Remote Similarity	0.6441	NPC324793
Remote Similarity	0.6441	NPC477878
Remote Similarity	0.6406	NPC278209
Remote Similarity	0.6364	NPC329564
Remote Similarity	0.6364	NPC327170
Remote Similarity	0.6338	NPC15864
Remote Similarity	0.6308	NPC176164
Remote Similarity	0.6308	NPC189301
Remote Similarity	0.6271	NPC21844
Remote Similarity	0.6212	NPC276928
Remote Similarity	0.6212	NPC317143
Remote Similarity	0.6212	NPC64250
Remote Similarity	0.6212	NPC316826
Remote Similarity	0.6212	NPC321468
Remote Similarity	0.6212	NPC327748
Remote Similarity	0.6212	NPC254541
Remote Similarity	0.6212	NPC268927
Remote Similarity	0.6212	NPC320598
Remote Similarity	0.6207	NPC118459
Remote Similarity	0.6207	NPC327698
Remote Similarity	0.6182	NPC3531
Remote Similarity	0.6167	NPC140872
Remote Similarity	0.6167	NPC93081
Remote Similarity	0.6154	NPC317147
Remote Similarity	0.6154	NPC318260
Remote Similarity	0.6111	NPC252843
Remote Similarity	0.6066	NPC476469
Remote Similarity	0.6061	NPC190385
Remote Similarity	0.6056	NPC314221
Remote Similarity	0.6056	NPC60424
Remote Similarity	0.6034	NPC126925
Remote Similarity	0.6034	NPC132307
Remote Similarity	0.6034	NPC325097
Remote Similarity	0.6	NPC268826
Remote Similarity	0.6	NPC18188
Remote Similarity	0.6	NPC234767
Remote Similarity	0.6	NPC101249
Remote Similarity	0.5952	NPC304454
Remote Similarity	0.5938	NPC72722
Remote Similarity	0.5926	NPC134782
Remote Similarity	0.5926	NPC155263
Remote Similarity	0.5915	NPC230047
Remote Similarity	0.5915	NPC19311
Remote Similarity	0.5915	NPC469791
Remote Similarity	0.5893	NPC154186
Remote Similarity	0.5893	NPC214610
Remote Similarity	0.5893	NPC279026
Remote Similarity	0.5893	NPC261080
Remote Similarity	0.5893	NPC301585
Remote Similarity	0.5893	NPC118968
Remote Similarity	0.5893	NPC294085
Remote Similarity	0.5893	NPC301696
Remote Similarity	0.5893	NPC201844
Remote Similarity	0.5893	NPC14227
Remote Similarity	0.5893	NPC183424
Remote Similarity	0.5893	NPC113928
Remote Similarity	0.5882	NPC68974
Remote Similarity	0.5873	NPC322946
Remote Similarity	0.5867	NPC315897
Remote Similarity	0.5833	NPC477931
Remote Similarity	0.5833	NPC268736
Remote Similarity	0.5833	NPC42060
Remote Similarity	0.5814	NPC135005
Remote Similarity	0.5753	NPC41542
Remote Similarity	0.5753	NPC130459
Remote Similarity	0.5753	NPC478180
Remote Similarity	0.5753	NPC474221
Remote Similarity	0.5714	NPC137958
Remote Similarity	0.5714	NPC273330
Remote Similarity	0.5694	NPC470108
Remote Similarity	0.569	NPC196924
Remote Similarity	0.569	NPC307783
Remote Similarity	0.569	NPC171736
Remote Similarity	0.569	NPC216630
Remote Similarity	0.569	NPC209970
Remote Similarity	0.569	NPC149184
Remote Similarity	0.5676	NPC470956
Remote Similarity	0.5676	NPC100917
Remote Similarity	0.5676	NPC281203
Remote Similarity	0.5676	NPC469724
Remote Similarity	0.5676	NPC31187
Remote Similarity	0.5663	NPC320936
Remote Similarity	0.5652	NPC475821
Remote Similarity	0.5652	NPC469924
Remote Similarity	0.5645	NPC193872
Remote Similarity	0.5634	NPC474552
Remote Similarity	0.5616	NPC322035
Remote Similarity	0.5616	NPC100719
Remote Similarity	0.5616	NPC166791
Remote Similarity	0.5616	NPC470109
Remote Similarity	0.56	NPC252032
Remote Similarity	0.56	NPC319671
Remote Similarity	0.56	NPC469941
Remote Similarity	0.56	NPC476734
Remote Similarity	0.56	NPC64466
Remote Similarity	0.56	NPC196197

Drug Structure

External Identifiers

TTD	DAP000199
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5526
ChEBI
CAS Number

Drug Properties

Molecular Weight	157.11
ALogP	-0.4065
MLogP	2.01
XLogP	0.298
HDA	3
HBD	2
Rotatable Bonds	4
TPSA	63.32
RO5 Violation	0