NPASS drugs

Drug Information

Drug ID:	NPD617
Drug Name:
Molecular Formula:	C11H19NO2
Canonical SMILES:	OC(=O)C1NCC(C1)C1CCCCC1
Standard InCHI:	InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)
Standard InCHIKey:	XRZWVSXEDRYQGC-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD617

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	56
0.1-0.2	1378
0.2-0.3	15849
0.3-0.4	10447
0.4-0.5	2778
0.5-0.6	322
0.6-0.7	49
0.7-0.8	10
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
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
Intermediate Similarity	0.8243	NPC15864
Intermediate Similarity	0.7361	NPC245346
Intermediate Similarity	0.7361	NPC302003
Intermediate Similarity	0.7361	NPC11433
Intermediate Similarity	0.7159	NPC69374
Intermediate Similarity	0.7159	NPC90476
Intermediate Similarity	0.7123	NPC319279
Intermediate Similarity	0.7073	NPC327272
Intermediate Similarity	0.7027	NPC268927
Intermediate Similarity	0.7027	NPC276928
Intermediate Similarity	0.7027	NPC64250
Remote Similarity	0.6923	NPC322966
Remote Similarity	0.6842	NPC302188
Remote Similarity	0.6813	NPC304454
Remote Similarity	0.6667	NPC277918
Remote Similarity	0.6667	NPC40663
Remote Similarity	0.6625	NPC196359
Remote Similarity	0.6625	NPC78312
Remote Similarity	0.6625	NPC135539
Remote Similarity	0.6625	NPC221764
Remote Similarity	0.6548	NPC320221
Remote Similarity	0.6533	NPC278209
Remote Similarity	0.6463	NPC322274
Remote Similarity	0.6442	NPC15413
Remote Similarity	0.6421	NPC476019
Remote Similarity	0.6389	NPC50457
Remote Similarity	0.6373	NPC265094
Remote Similarity	0.6341	NPC107224
Remote Similarity	0.631	NPC306973
Remote Similarity	0.6296	NPC287693
Remote Similarity	0.6292	NPC216090
Remote Similarity	0.622	NPC188231
Remote Similarity	0.622	NPC222327
Remote Similarity	0.6207	NPC477002
Remote Similarity	0.6204	NPC76660
Remote Similarity	0.6204	NPC276995
Remote Similarity	0.6163	NPC208657
Remote Similarity	0.6162	NPC174117
Remote Similarity	0.6133	NPC183845
Remote Similarity	0.6133	NPC279661
Remote Similarity	0.6081	NPC155512
Remote Similarity	0.6076	NPC327170
Remote Similarity	0.6076	NPC329564
Remote Similarity	0.6047	NPC185084
Remote Similarity	0.6027	NPC174246
Remote Similarity	0.6027	NPC316231
Remote Similarity	0.6027	NPC112890
Remote Similarity	0.6027	NPC84636
Remote Similarity	0.6027	NPC162620
Remote Similarity	0.6027	NPC62045
Remote Similarity	0.6027	NPC43204
Remote Similarity	0.6027	NPC324825
Remote Similarity	0.6027	NPC226027
Remote Similarity	0.6027	NPC245027
Remote Similarity	0.6026	NPC189301
Remote Similarity	0.6026	NPC176164
Remote Similarity	0.6	NPC274499
Remote Similarity	0.6	NPC8488
Remote Similarity	0.6	NPC314510
Remote Similarity	0.6	NPC333075
Remote Similarity	0.5982	NPC209734
Remote Similarity	0.5976	NPC278881
Remote Similarity	0.5962	NPC194750
Remote Similarity	0.5962	NPC287638
Remote Similarity	0.5962	NPC233274
Remote Similarity	0.5949	NPC316826
Remote Similarity	0.5949	NPC321468
Remote Similarity	0.5949	NPC254541
Remote Similarity	0.5949	NPC327748
Remote Similarity	0.5949	NPC320598
Remote Similarity	0.5949	NPC317143
Remote Similarity	0.5943	NPC471844
Remote Similarity	0.5941	NPC160066
Remote Similarity	0.5941	NPC471843
Remote Similarity	0.5909	NPC469466
Remote Similarity	0.5904	NPC470108
Remote Similarity	0.5897	NPC317147
Remote Similarity	0.5897	NPC318260
Remote Similarity	0.589	NPC140872
Remote Similarity	0.589	NPC93081
Remote Similarity	0.5888	NPC271562
Remote Similarity	0.5882	NPC472736
Remote Similarity	0.5877	NPC475340
Remote Similarity	0.5876	NPC203170
Remote Similarity	0.5862	NPC315897
Remote Similarity	0.5851	NPC124359
Remote Similarity	0.5833	NPC470109
Remote Similarity	0.5825	NPC220234
Remote Similarity	0.5802	NPC118429
Remote Similarity	0.5783	NPC160661
Remote Similarity	0.5773	NPC168017
Remote Similarity	0.5765	NPC470110
Remote Similarity	0.5758	NPC47230
Remote Similarity	0.5758	NPC17143
Remote Similarity	0.5714	NPC233108
Remote Similarity	0.5698	NPC133183
Remote Similarity	0.5686	NPC117829
Remote Similarity	0.5684	NPC199072
Remote Similarity	0.5684	NPC472351
Remote Similarity	0.5679	NPC177191
Remote Similarity	0.5663	NPC57420
Remote Similarity	0.5663	NPC226453
Remote Similarity	0.5663	NPC103130
Remote Similarity	0.5657	NPC178632
Remote Similarity	0.5657	NPC135005
Remote Similarity	0.5648	NPC241394
Remote Similarity	0.5648	NPC236644
Remote Similarity	0.5648	NPC233256
Remote Similarity	0.5648	NPC67043
Remote Similarity	0.5648	NPC195841
Remote Similarity	0.5644	NPC469998
Remote Similarity	0.5636	NPC473994
Remote Similarity	0.5632	NPC475694
Remote Similarity	0.5632	NPC473710
Remote Similarity	0.5618	NPC161774
Remote Similarity	0.5618	NPC256312
Remote Similarity	0.5618	NPC209156
Remote Similarity	0.5618	NPC266888
Remote Similarity	0.5616	NPC314679
Remote Similarity	0.5612	NPC52533
Remote Similarity	0.5612	NPC473525
Remote Similarity	0.5607	NPC97336
Remote Similarity	0.56	NPC312637

Drug Structure

External Identifiers

TTD	DAP001198
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9815560
ChEBI
CAS Number

Drug Properties

Molecular Weight	197.14
ALogP	-1.5151
MLogP	2.34
XLogP	2.556
HDA	3
HBD	2
Rotatable Bonds	3
TPSA	49.33
RO5 Violation	0