NPASS drugs

Drug Information

Drug ID:	NPD8990
Drug Name:
Molecular Formula:	C6H12O2
Canonical SMILES:	CCC(C(=O)[O-])(C)C
Standard InCHI:	InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)/p-1
Standard InCHIKey:	VUAXHMVRKOTJKP-UHFFFAOYSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8990

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	1732
0.1-0.2	16721
0.2-0.3	9520
0.3-0.4	2340
0.4-0.5	373
0.5-0.6	141
0.6-0.7	45
0.7-0.8	18
0.8-0.85	0
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	0.7931	NPC61066
Intermediate Similarity	0.7931	NPC122768
Intermediate Similarity	0.7931	NPC151140
Intermediate Similarity	0.7931	NPC104195
Intermediate Similarity	0.7778	NPC28246
Intermediate Similarity	0.7667	NPC21374
Intermediate Similarity	0.75	NPC314668
Intermediate Similarity	0.75	NPC149209
Intermediate Similarity	0.7419	NPC280532
Intermediate Similarity	0.7241	NPC143211
Intermediate Similarity	0.7188	NPC168714
Intermediate Similarity	0.7188	NPC41007
Intermediate Similarity	0.7188	NPC178643
Intermediate Similarity	0.7188	NPC35371
Intermediate Similarity	0.7037	NPC8187
Intermediate Similarity	0.7037	NPC203105
Intermediate Similarity	0.7	NPC281943
Intermediate Similarity	0.7	NPC317739
Remote Similarity	0.697	NPC307027
Remote Similarity	0.6897	NPC230726
Remote Similarity	0.6897	NPC166804
Remote Similarity	0.6897	NPC211250
Remote Similarity	0.6774	NPC174368
Remote Similarity	0.6774	NPC180423
Remote Similarity	0.6765	NPC316685
Remote Similarity	0.6562	NPC302611
Remote Similarity	0.6552	NPC41485
Remote Similarity	0.6552	NPC3693
Remote Similarity	0.6552	NPC32280
Remote Similarity	0.6389	NPC14608
Remote Similarity	0.6389	NPC252843
Remote Similarity	0.6364	NPC12904
Remote Similarity	0.6364	NPC328569
Remote Similarity	0.6333	NPC201132
Remote Similarity	0.6296	NPC260610
Remote Similarity	0.625	NPC127696
Remote Similarity	0.625	NPC292641
Remote Similarity	0.625	NPC248139
Remote Similarity	0.6216	NPC325454
Remote Similarity	0.6216	NPC38930
Remote Similarity	0.6207	NPC110107
Remote Similarity	0.6176	NPC175342
Remote Similarity	0.6176	NPC286695
Remote Similarity	0.6176	NPC108238
Remote Similarity	0.6129	NPC248233
Remote Similarity	0.6129	NPC283626
Remote Similarity	0.6071	NPC181153
Remote Similarity	0.6071	NPC222945
Remote Similarity	0.6071	NPC83723
Remote Similarity	0.6061	NPC320981
Remote Similarity	0.6061	NPC198126
Remote Similarity	0.6053	NPC222792
Remote Similarity	0.6053	NPC3531
Remote Similarity	0.6053	NPC316217
Remote Similarity	0.6	NPC325102
Remote Similarity	0.6	NPC289974
Remote Similarity	0.6	NPC304927
Remote Similarity	0.6	NPC227197
Remote Similarity	0.6	NPC307594
Remote Similarity	0.6	NPC154396
Remote Similarity	0.6	NPC127142
Remote Similarity	0.6	NPC57499
Remote Similarity	0.6	NPC7814
Remote Similarity	0.5938	NPC236709
Remote Similarity	0.5938	NPC234005
Remote Similarity	0.5938	NPC55956
Remote Similarity	0.5926	NPC37493
Remote Similarity	0.5882	NPC228727
Remote Similarity	0.5882	NPC212144
Remote Similarity	0.5862	NPC185768
Remote Similarity	0.5862	NPC23508
Remote Similarity	0.5862	NPC33928
Remote Similarity	0.5833	NPC155872
Remote Similarity	0.5833	NPC156630
Remote Similarity	0.5833	NPC168052
Remote Similarity	0.5833	NPC191084
Remote Similarity	0.5833	NPC250870
Remote Similarity	0.5806	NPC127134
Remote Similarity	0.575	NPC248763
Remote Similarity	0.575	NPC325452
Remote Similarity	0.5714	NPC99700
Remote Similarity	0.5714	NPC94196
Remote Similarity	0.5714	NPC18224
Remote Similarity	0.5714	NPC322892
Remote Similarity	0.5714	NPC125575
Remote Similarity	0.5714	NPC141986
Remote Similarity	0.5714	NPC328710
Remote Similarity	0.5714	NPC217218
Remote Similarity	0.5676	NPC155263
Remote Similarity	0.5676	NPC80641
Remote Similarity	0.5676	NPC80396
Remote Similarity	0.5676	NPC321699
Remote Similarity	0.5676	NPC154642
Remote Similarity	0.5676	NPC5505
Remote Similarity	0.5676	NPC229838
Remote Similarity	0.5667	NPC91093
Remote Similarity	0.5667	NPC30338
Remote Similarity	0.5667	NPC8368
Remote Similarity	0.5641	NPC81263
Remote Similarity	0.5625	NPC100997
Remote Similarity	0.561	NPC310220

Drug Structure

External Identifiers

TTD	DIB013438
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	53247304
ChEBI
CAS Number

Drug Properties

Molecular Weight	115.08
ALogP	0.3035
MLogP	1.9
XLogP	0.755
HDA	2
HBD	0
Rotatable Bonds	6
TPSA	40.13
RO5 Violation	0