NPASS drugs

Drug Information

Drug ID:	NPD8590
Drug Name:	Acetoacetic Acid
Molecular Formula:	C4H6O3
Canonical SMILES:	CC(=O)CC(=O)O
Standard InCHI:	InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
Standard InCHIKey:	WDJHALXBUFZDSR-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8590

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	1849
0.1-0.2	17172
0.2-0.3	9226
0.3-0.4	2012
0.4-0.5	421
0.5-0.6	148
0.6-0.7	39
0.7-0.8	20
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	NPC320981
Intermediate Similarity	0.8333	NPC292641
Intermediate Similarity	0.8065	NPC302611
Intermediate Similarity	0.7941	NPC1037
Intermediate Similarity	0.7931	NPC149209
Intermediate Similarity	0.7647	NPC168052
Intermediate Similarity	0.7647	NPC250870
Intermediate Similarity	0.7647	NPC191084
Intermediate Similarity	0.75	NPC241404
Intermediate Similarity	0.7353	NPC127142
Intermediate Similarity	0.7353	NPC307027
Intermediate Similarity	0.7353	NPC7814
Intermediate Similarity	0.7333	NPC286233
Intermediate Similarity	0.7333	NPC3343
Intermediate Similarity	0.7273	NPC328569
Intermediate Similarity	0.7222	NPC317945
Intermediate Similarity	0.7188	NPC61066
Intermediate Similarity	0.7188	NPC122768
Intermediate Similarity	0.7188	NPC104195
Intermediate Similarity	0.7188	NPC151140
Intermediate Similarity	0.7188	NPC174368
Intermediate Similarity	0.7143	NPC181153
Intermediate Similarity	0.7059	NPC94196
Remote Similarity	0.6875	NPC236709
Remote Similarity	0.6774	NPC314668
Remote Similarity	0.6774	NPC230726
Remote Similarity	0.6765	NPC280532
Remote Similarity	0.6757	NPC109026
Remote Similarity	0.6667	NPC248139
Remote Similarity	0.6579	NPC38930
Remote Similarity	0.6571	NPC175342
Remote Similarity	0.6571	NPC217218
Remote Similarity	0.6486	NPC5505
Remote Similarity	0.6471	NPC198126
Remote Similarity	0.6452	NPC28246
Remote Similarity	0.641	NPC329545
Remote Similarity	0.6364	NPC55956
Remote Similarity	0.6341	NPC310220
Remote Similarity	0.6341	NPC289686
Remote Similarity	0.6333	NPC185768
Remote Similarity	0.6286	NPC212144
Remote Similarity	0.6216	NPC316685
Remote Similarity	0.6154	NPC128713
Remote Similarity	0.6111	NPC125575
Remote Similarity	0.6111	NPC18224
Remote Similarity	0.6111	NPC328710
Remote Similarity	0.6098	NPC100742
Remote Similarity	0.6098	NPC121018
Remote Similarity	0.6098	NPC192402
Remote Similarity	0.6098	NPC35661
Remote Similarity	0.6098	NPC24751
Remote Similarity	0.6098	NPC97444
Remote Similarity	0.6098	NPC19044
Remote Similarity	0.6071	NPC171188
Remote Similarity	0.6071	NPC68873
Remote Similarity	0.6061	NPC143211
Remote Similarity	0.6053	NPC159089
Remote Similarity	0.6053	NPC155263
Remote Similarity	0.6	NPC316217
Remote Similarity	0.6	NPC222792
Remote Similarity	0.6	NPC265882
Remote Similarity	0.6	NPC222945
Remote Similarity	0.5909	NPC133771
Remote Similarity	0.5897	NPC206924
Remote Similarity	0.5897	NPC158179
Remote Similarity	0.5897	NPC252843
Remote Similarity	0.5854	NPC320331
Remote Similarity	0.5833	NPC76217
Remote Similarity	0.5833	NPC307739
Remote Similarity	0.5833	NPC228727
Remote Similarity	0.5814	NPC74845
Remote Similarity	0.5806	NPC33928
Remote Similarity	0.5806	NPC203105
Remote Similarity	0.5806	NPC8187
Remote Similarity	0.5789	NPC317203
Remote Similarity	0.5758	NPC259649
Remote Similarity	0.5758	NPC166804
Remote Similarity	0.575	NPC325454
Remote Similarity	0.575	NPC73245
Remote Similarity	0.5714	NPC180423
Remote Similarity	0.5714	NPC474361
Remote Similarity	0.5714	NPC270334
Remote Similarity	0.5676	NPC14778
Remote Similarity	0.5667	NPC141986
Remote Similarity	0.5652	NPC200618
Remote Similarity	0.5652	NPC131770
Remote Similarity	0.5641	NPC134782
Remote Similarity	0.5625	NPC30338
Remote Similarity	0.561	NPC3531
Remote Similarity	0.561	NPC261080
Remote Similarity	0.561	NPC154186
Remote Similarity	0.561	NPC201844
Remote Similarity	0.561	NPC301585
Remote Similarity	0.561	NPC301696
Remote Similarity	0.561	NPC14227
Remote Similarity	0.561	NPC113928
Remote Similarity	0.561	NPC279026

Drug Structure

External Identifiers

TTD
DrugBank	DB01762
ChEMBL	CHEMBL1230762
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	15344
CAS Number	541-50-4

Drug Properties

Molecular Weight	102.03
ALogP	-0.4589
MLogP	1.57
XLogP	-0.034
HDA	3
HBD	1
Rotatable Bonds	4
TPSA	54.37
RO5 Violation	0