NPASS drugs

Drug Information

Drug ID:	NPD8865
Drug Name:
Molecular Formula:	C5H9NO2
Canonical SMILES:	OC(=O)[C@@H]1CCCN1
Standard InCHI:	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
Standard InCHIKey:	ONIBWKKTOPOVIA-BYPYZUCNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8865

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	175
0.1-0.2	18003
0.2-0.3	10569
0.3-0.4	1459
0.4-0.5	391
0.5-0.6	176
0.6-0.7	78
0.7-0.8	23
0.8-0.85	9
0.85-0.9	4
0.9-0.95	0
0.95-1	3

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	NPC245346
High Similarity	1.0	NPC302003
High Similarity	1.0	NPC11433
High Similarity	0.8689	NPC135539
High Similarity	0.8689	NPC78312
High Similarity	0.8689	NPC196359
High Similarity	0.8689	NPC221764
Intermediate Similarity	0.8413	NPC15864
Intermediate Similarity	0.8226	NPC287693
Intermediate Similarity	0.8136	NPC276928
Intermediate Similarity	0.8136	NPC64250
Intermediate Similarity	0.8136	NPC268927
Intermediate Similarity	0.8125	NPC322274
Intermediate Similarity	0.8036	NPC274499
Intermediate Similarity	0.8036	NPC333075
Intermediate Similarity	0.8036	NPC8488
Intermediate Similarity	0.7963	NPC93081
Intermediate Similarity	0.7963	NPC140872
Intermediate Similarity	0.791	NPC320221
Intermediate Similarity	0.7581	NPC118429
Intermediate Similarity	0.7536	NPC327272
Intermediate Similarity	0.75	NPC160661
Intermediate Similarity	0.7407	NPC118459
Intermediate Similarity	0.7407	NPC327698
Intermediate Similarity	0.7358	NPC276294
Intermediate Similarity	0.7344	NPC103130
Intermediate Similarity	0.7344	NPC226453
Intermediate Similarity	0.7288	NPC183845
Intermediate Similarity	0.7288	NPC279661
Intermediate Similarity	0.7241	NPC200550
Intermediate Similarity	0.7241	NPC155156
Intermediate Similarity	0.7222	NPC198301
Intermediate Similarity	0.7213	NPC278209
Intermediate Similarity	0.7193	NPC112890
Intermediate Similarity	0.7193	NPC316231
Intermediate Similarity	0.7193	NPC324825
Intermediate Similarity	0.7164	NPC107224
Intermediate Similarity	0.7121	NPC327985
Intermediate Similarity	0.7	NPC272396
Remote Similarity	0.6897	NPC226027
Remote Similarity	0.6897	NPC62045
Remote Similarity	0.6897	NPC43204
Remote Similarity	0.6897	NPC84636
Remote Similarity	0.6897	NPC162620
Remote Similarity	0.6897	NPC245027
Remote Similarity	0.6897	NPC174246
Remote Similarity	0.6875	NPC177191
Remote Similarity	0.6866	NPC325534
Remote Similarity	0.6842	NPC101249
Remote Similarity	0.6812	NPC133183
Remote Similarity	0.678	NPC137958
Remote Similarity	0.678	NPC273330
Remote Similarity	0.6761	NPC185084
Remote Similarity	0.6716	NPC278881
Remote Similarity	0.6709	NPC69374
Remote Similarity	0.6709	NPC90476
Remote Similarity	0.6667	NPC10262
Remote Similarity	0.6667	NPC311668
Remote Similarity	0.6667	NPC121517
Remote Similarity	0.6667	NPC168375
Remote Similarity	0.6667	NPC65832
Remote Similarity	0.6667	NPC326992
Remote Similarity	0.662	NPC328457
Remote Similarity	0.6607	NPC323974
Remote Similarity	0.6562	NPC176164
Remote Similarity	0.6562	NPC189301
Remote Similarity	0.6557	NPC197087
Remote Similarity	0.6557	NPC190184
Remote Similarity	0.6508	NPC38463
Remote Similarity	0.6508	NPC325985
Remote Similarity	0.6491	NPC329263
Remote Similarity	0.6462	NPC254541
Remote Similarity	0.6462	NPC320598
Remote Similarity	0.6429	NPC291186
Remote Similarity	0.6429	NPC167986
Remote Similarity	0.6349	NPC2801
Remote Similarity	0.6316	NPC325097
Remote Similarity	0.6316	NPC126925
Remote Similarity	0.6316	NPC132307
Remote Similarity	0.6269	NPC314510
Remote Similarity	0.6269	NPC30126
Remote Similarity	0.6269	NPC62507
Remote Similarity	0.6269	NPC474014
Remote Similarity	0.6269	NPC8087
Remote Similarity	0.6269	NPC57846
Remote Similarity	0.6269	NPC322206
Remote Similarity	0.6232	NPC472609
Remote Similarity	0.6212	NPC317143
Remote Similarity	0.6212	NPC321536
Remote Similarity	0.6212	NPC316826
Remote Similarity	0.6212	NPC321468
Remote Similarity	0.6212	NPC327748
Remote Similarity	0.6197	NPC81647
Remote Similarity	0.6154	NPC318260
Remote Similarity	0.6154	NPC317147
Remote Similarity	0.6154	NPC283786
Remote Similarity	0.6129	NPC155512
Remote Similarity	0.6119	NPC327170
Remote Similarity	0.6119	NPC329564
Remote Similarity	0.6119	NPC143722
Remote Similarity	0.6119	NPC68974
Remote Similarity	0.6111	NPC216443
Remote Similarity	0.6102	NPC49952
Remote Similarity	0.6102	NPC136476
Remote Similarity	0.6094	NPC322573
Remote Similarity	0.6087	NPC57420
Remote Similarity	0.6087	NPC315744
Remote Similarity	0.6076	NPC219340
Remote Similarity	0.6071	NPC53449
Remote Similarity	0.6071	NPC66043
Remote Similarity	0.6061	NPC190385
Remote Similarity	0.6056	NPC222327
Remote Similarity	0.6056	NPC188231
Remote Similarity	0.6023	NPC40663
Remote Similarity	0.6	NPC474928
Remote Similarity	0.6	NPC18188
Remote Similarity	0.6	NPC136159
Remote Similarity	0.5974	NPC59867
Remote Similarity	0.5968	NPC50457
Remote Similarity	0.5932	NPC285322
Remote Similarity	0.5932	NPC208793
Remote Similarity	0.5926	NPC116709
Remote Similarity	0.5926	NPC272614
Remote Similarity	0.5926	NPC21290
Remote Similarity	0.5915	NPC101746
Remote Similarity	0.5915	NPC473952
Remote Similarity	0.5915	NPC77191
Remote Similarity	0.5915	NPC69798
Remote Similarity	0.5915	NPC116377
Remote Similarity	0.5904	NPC469363
Remote Similarity	0.5902	NPC153370
Remote Similarity	0.5873	NPC19576
Remote Similarity	0.5873	NPC202525
Remote Similarity	0.5873	NPC29950
Remote Similarity	0.5873	NPC322946
Remote Similarity	0.5857	NPC289691
Remote Similarity	0.5846	NPC10915
Remote Similarity	0.5833	NPC297220
Remote Similarity	0.5833	NPC309658
Remote Similarity	0.5818	NPC63621
Remote Similarity	0.5806	NPC152451
Remote Similarity	0.5806	NPC328378
Remote Similarity	0.5806	NPC170739
Remote Similarity	0.5806	NPC93888
Remote Similarity	0.5806	NPC270805
Remote Similarity	0.5806	NPC193989
Remote Similarity	0.5789	NPC326212
Remote Similarity	0.5789	NPC237525
Remote Similarity	0.5781	NPC263065
Remote Similarity	0.5781	NPC245768
Remote Similarity	0.5781	NPC189178
Remote Similarity	0.5775	NPC325597
Remote Similarity	0.5775	NPC174304
Remote Similarity	0.5741	NPC134570
Remote Similarity	0.5733	NPC306973
Remote Similarity	0.5714	NPC243964
Remote Similarity	0.5714	NPC125736
Remote Similarity	0.5714	NPC315977
Remote Similarity	0.5694	NPC128005
Remote Similarity	0.5694	NPC84182
Remote Similarity	0.5692	NPC321118
Remote Similarity	0.5692	NPC316889
Remote Similarity	0.5679	NPC475542
Remote Similarity	0.5667	NPC117829
Remote Similarity	0.5658	NPC29326
Remote Similarity	0.5658	NPC315897
Remote Similarity	0.5634	NPC106216
Remote Similarity	0.5634	NPC88898
Remote Similarity	0.5616	NPC314221
Remote Similarity	0.5616	NPC60424
Remote Similarity	0.5616	NPC118524
Remote Similarity	0.5606	NPC327831
Remote Similarity	0.5606	NPC275727
Remote Similarity	0.56	NPC475694
Remote Similarity	0.56	NPC473710

Drug Structure

External Identifiers

TTD	DAP000198
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	145742
ChEBI
CAS Number

Drug Properties

Molecular Weight	115.06
ALogP	-1.3817
MLogP	1.68
XLogP	-0.185
HDA	3
HBD	2
Rotatable Bonds	2
TPSA	49.33
RO5 Violation	0