NPASS drugs

Drug Information

Drug ID:	NPD9449
Drug Name:
Molecular Formula:	C8H16O2
Canonical SMILES:	CCCCC(C(=O)[O-])CC
Standard InCHI:	InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1
Standard InCHIKey:	OBETXYAYXDNJHR-UHFFFAOYSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9449

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	187
0.1-0.2	8402
0.2-0.3	11991
0.3-0.4	7344
0.4-0.5	2402
0.5-0.6	409
0.6-0.7	117
0.7-0.8	31
0.8-0.85	5
0.85-0.9	2
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
High Similarity	0.8947	NPC248763
High Similarity	0.8947	NPC325452
Intermediate Similarity	0.8421	NPC3531
Intermediate Similarity	0.8378	NPC252843
Intermediate Similarity	0.8095	NPC308301
Intermediate Similarity	0.8095	NPC282440
Intermediate Similarity	0.8095	NPC314679
Intermediate Similarity	0.7857	NPC55023
Intermediate Similarity	0.7838	NPC156630
Intermediate Similarity	0.7727	NPC324793
Intermediate Similarity	0.7727	NPC477878
Intermediate Similarity	0.7692	NPC316546
Intermediate Similarity	0.7568	NPC57499
Intermediate Similarity	0.75	NPC81263
Intermediate Similarity	0.75	NPC21844
Intermediate Similarity	0.75	NPC249754
Intermediate Similarity	0.7436	NPC14608
Intermediate Similarity	0.7391	NPC305182
Intermediate Similarity	0.7297	NPC175342
Intermediate Similarity	0.725	NPC305660
Intermediate Similarity	0.725	NPC22903
Intermediate Similarity	0.725	NPC54980
Intermediate Similarity	0.725	NPC201622
Intermediate Similarity	0.7179	NPC155263
Intermediate Similarity	0.7179	NPC80396
Intermediate Similarity	0.7179	NPC154642
Intermediate Similarity	0.7073	NPC31551
Intermediate Similarity	0.7073	NPC301696
Intermediate Similarity	0.7073	NPC279026
Intermediate Similarity	0.7073	NPC261080
Intermediate Similarity	0.7073	NPC301585
Intermediate Similarity	0.7073	NPC113928
Intermediate Similarity	0.7073	NPC80234
Intermediate Similarity	0.7073	NPC154186
Intermediate Similarity	0.7073	NPC201844
Intermediate Similarity	0.7073	NPC14227
Intermediate Similarity	0.7073	NPC219536
Intermediate Similarity	0.7027	NPC280532
Remote Similarity	0.6939	NPC72722
Remote Similarity	0.6923	NPC155872
Remote Similarity	0.6923	NPC218357
Remote Similarity	0.6905	NPC256163
Remote Similarity	0.6905	NPC161097
Remote Similarity	0.6905	NPC28598
Remote Similarity	0.6905	NPC149299
Remote Similarity	0.6905	NPC250028
Remote Similarity	0.6905	NPC40597
Remote Similarity	0.6905	NPC12156
Remote Similarity	0.6875	NPC314084
Remote Similarity	0.6842	NPC18224
Remote Similarity	0.6842	NPC328710
Remote Similarity	0.6829	NPC73245
Remote Similarity	0.6829	NPC325454
Remote Similarity	0.6829	NPC38930
Remote Similarity	0.6829	NPC268826
Remote Similarity	0.6818	NPC317128
Remote Similarity	0.6809	NPC476469
Remote Similarity	0.68	NPC319589
Remote Similarity	0.675	NPC80641
Remote Similarity	0.675	NPC134782
Remote Similarity	0.6744	NPC196924
Remote Similarity	0.6744	NPC53541
Remote Similarity	0.6744	NPC163746
Remote Similarity	0.6744	NPC149184
Remote Similarity	0.6744	NPC209970
Remote Similarity	0.6744	NPC216630
Remote Similarity	0.6744	NPC171736
Remote Similarity	0.6744	NPC103286
Remote Similarity	0.6744	NPC307783
Remote Similarity	0.6735	NPC216407
Remote Similarity	0.6667	NPC248190
Remote Similarity	0.6667	NPC214610
Remote Similarity	0.6667	NPC154396
Remote Similarity	0.6667	NPC294085
Remote Similarity	0.6667	NPC223249
Remote Similarity	0.6667	NPC183424
Remote Similarity	0.6667	NPC118968
Remote Similarity	0.6596	NPC13105
Remote Similarity	0.6591	NPC67462
Remote Similarity	0.6591	NPC129972
Remote Similarity	0.6591	NPC236579
Remote Similarity	0.6591	NPC301528
Remote Similarity	0.6591	NPC71317
Remote Similarity	0.6591	NPC203531
Remote Similarity	0.6585	NPC109026
Remote Similarity	0.6512	NPC165533
Remote Similarity	0.65	NPC289344
Remote Similarity	0.65	NPC317203
Remote Similarity	0.65	NPC121215
Remote Similarity	0.6486	NPC122768
Remote Similarity	0.6486	NPC174368
Remote Similarity	0.6486	NPC104195
Remote Similarity	0.6486	NPC61066
Remote Similarity	0.6486	NPC151140
Remote Similarity	0.6444	NPC19305
Remote Similarity	0.6444	NPC74845
Remote Similarity	0.6444	NPC255837
Remote Similarity	0.6429	NPC223315
Remote Similarity	0.641	NPC41007
Remote Similarity	0.641	NPC168714
Remote Similarity	0.641	NPC178643
Remote Similarity	0.641	NPC35371
Remote Similarity	0.641	NPC322892
Remote Similarity	0.641	NPC286695
Remote Similarity	0.6389	NPC100997
Remote Similarity	0.6316	NPC321646
Remote Similarity	0.6316	NPC21374
Remote Similarity	0.6304	NPC47363
Remote Similarity	0.6304	NPC287231
Remote Similarity	0.6304	NPC8219
Remote Similarity	0.6304	NPC273545
Remote Similarity	0.6279	NPC141634
Remote Similarity	0.6279	NPC94368
Remote Similarity	0.625	NPC286498
Remote Similarity	0.6226	NPC473936
Remote Similarity	0.6222	NPC289686
Remote Similarity	0.6222	NPC176500
Remote Similarity	0.6222	NPC18397
Remote Similarity	0.619	NPC69245
Remote Similarity	0.619	NPC158179
Remote Similarity	0.6182	NPC226602
Remote Similarity	0.6182	NPC472019
Remote Similarity	0.6182	NPC472020
Remote Similarity	0.6182	NPC475821
Remote Similarity	0.617	NPC105329
Remote Similarity	0.617	NPC52700
Remote Similarity	0.617	NPC12438
Remote Similarity	0.617	NPC30195
Remote Similarity	0.617	NPC63182
Remote Similarity	0.617	NPC145045
Remote Similarity	0.6154	NPC12904
Remote Similarity	0.6154	NPC40965
Remote Similarity	0.6136	NPC215118
Remote Similarity	0.6136	NPC45270
Remote Similarity	0.6136	NPC135077
Remote Similarity	0.6136	NPC240109
Remote Similarity	0.6136	NPC59570
Remote Similarity	0.6111	NPC319279
Remote Similarity	0.6111	NPC79591
Remote Similarity	0.6111	NPC211250
Remote Similarity	0.6098	NPC196442
Remote Similarity	0.6098	NPC223374
Remote Similarity	0.6098	NPC86545
Remote Similarity	0.6098	NPC301398
Remote Similarity	0.6087	NPC319680
Remote Similarity	0.6078	NPC170167
Remote Similarity	0.6071	NPC478126
Remote Similarity	0.6071	NPC472328
Remote Similarity	0.6071	NPC472021
Remote Similarity	0.6053	NPC248139
Remote Similarity	0.6042	NPC328497
Remote Similarity	0.6042	NPC324004
Remote Similarity	0.6042	NPC326957
Remote Similarity	0.6038	NPC477984
Remote Similarity	0.6	NPC142103
Remote Similarity	0.5965	NPC306750
Remote Similarity	0.5918	NPC131770
Remote Similarity	0.5918	NPC200618
Remote Similarity	0.5918	NPC216130
Remote Similarity	0.5918	NPC106872
Remote Similarity	0.5897	NPC168982
Remote Similarity	0.5893	NPC469924
Remote Similarity	0.5893	NPC470363
Remote Similarity	0.5882	NPC48162
Remote Similarity	0.5882	NPC291724
Remote Similarity	0.5882	NPC155512
Remote Similarity	0.5882	NPC274261
Remote Similarity	0.5882	NPC244452
Remote Similarity	0.587	NPC310220
Remote Similarity	0.587	NPC325102
Remote Similarity	0.5862	NPC474552
Remote Similarity	0.5854	NPC7814
Remote Similarity	0.5854	NPC283682
Remote Similarity	0.5854	NPC307027
Remote Similarity	0.5854	NPC127142
Remote Similarity	0.5833	NPC66624
Remote Similarity	0.5833	NPC307594
Remote Similarity	0.5833	NPC227197
Remote Similarity	0.5833	NPC28246
Remote Similarity	0.5833	NPC172042
Remote Similarity	0.5833	NPC166287
Remote Similarity	0.5814	NPC128996
Remote Similarity	0.58	NPC26253
Remote Similarity	0.58	NPC250919
Remote Similarity	0.58	NPC304162
Remote Similarity	0.5789	NPC317739
Remote Similarity	0.5789	NPC287782
Remote Similarity	0.5789	NPC469921
Remote Similarity	0.5789	NPC281943
Remote Similarity	0.5789	NPC295442
Remote Similarity	0.5763	NPC470325
Remote Similarity	0.5763	NPC234767
Remote Similarity	0.5763	NPC53642
Remote Similarity	0.5745	NPC171783
Remote Similarity	0.5714	NPC316685
Remote Similarity	0.5714	NPC329819
Remote Similarity	0.569	NPC125312
Remote Similarity	0.569	NPC469923
Remote Similarity	0.569	NPC174560
Remote Similarity	0.569	NPC469922

Drug Structure

External Identifiers

TTD	DIB009335
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	8696
ChEBI
CAS Number

Drug Properties

Molecular Weight	143.11
ALogP	-1.5681
MLogP	2.12
XLogP	2.261
HDA	2
HBD	0
Rotatable Bonds	8
TPSA	40.13
RO5 Violation	0