NPASS drugs

Drug Information

Drug ID:	NPD106
Drug Name:	Aluminium Acetoacetate
Molecular Formula:	3C4H6O3.Al
Canonical SMILES:	[O-]C(=O)CC(=O)C.[O-]C(=O)CC(=O)C.[O-]C(=O)CC(=O)C.[Al+3]
Standard InCHI:	InChI=1S/3C4H6O3.Al/c31-3(5)2-4(6)7;/h32H2,1H3,(H,6,7);/q;;;+3/p-3
Standard InCHIKey:	DEVXQDKRGJCZMV-UHFFFAOYSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD106

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	3237
0.1-0.2	18520
0.2-0.3	7531
0.3-0.4	1164
0.4-0.5	285
0.5-0.6	105
0.6-0.7	39
0.7-0.8	7
0.8-0.85	0
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	0.8929	NPC302611
High Similarity	0.8929	NPC320981
Intermediate Similarity	0.7333	NPC292641
Intermediate Similarity	0.7333	NPC248139
Intermediate Similarity	0.7188	NPC217218
Intermediate Similarity	0.7143	NPC28246
Intermediate Similarity	0.7059	NPC1037
Intermediate Similarity	0.7037	NPC185768
Intermediate Similarity	0.7	NPC55956
Remote Similarity	0.6897	NPC149209
Remote Similarity	0.68	NPC171188
Remote Similarity	0.6765	NPC168052
Remote Similarity	0.6765	NPC191084
Remote Similarity	0.6765	NPC250870
Remote Similarity	0.6667	NPC143211
Remote Similarity	0.6667	NPC222945
Remote Similarity	0.6562	NPC241404
Remote Similarity	0.6562	NPC265882
Remote Similarity	0.6471	NPC127142
Remote Similarity	0.6471	NPC307027
Remote Similarity	0.6471	NPC7814
Remote Similarity	0.6429	NPC203105
Remote Similarity	0.6429	NPC33928
Remote Similarity	0.6429	NPC8187
Remote Similarity	0.6389	NPC317945
Remote Similarity	0.6364	NPC228727
Remote Similarity	0.6364	NPC328569
Remote Similarity	0.6333	NPC166804
Remote Similarity	0.6333	NPC3343
Remote Similarity	0.6333	NPC286233
Remote Similarity	0.6296	NPC141986
Remote Similarity	0.625	NPC180423
Remote Similarity	0.625	NPC174368
Remote Similarity	0.625	NPC151140
Remote Similarity	0.625	NPC104195
Remote Similarity	0.625	NPC61066
Remote Similarity	0.625	NPC122768
Remote Similarity	0.6207	NPC30338
Remote Similarity	0.6176	NPC94196
Remote Similarity	0.6154	NPC211453
Remote Similarity	0.6129	NPC283626
Remote Similarity	0.6071	NPC32603
Remote Similarity	0.6071	NPC181153
Remote Similarity	0.6061	NPC5934
Remote Similarity	0.6061	NPC21374
Remote Similarity	0.6	NPC3693
Remote Similarity	0.6	NPC41485
Remote Similarity	0.6	NPC32280
Remote Similarity	0.5946	NPC109026
Remote Similarity	0.5938	NPC234005
Remote Similarity	0.5938	NPC236709
Remote Similarity	0.5926	NPC147212
Remote Similarity	0.5926	NPC37493
Remote Similarity	0.5882	NPC12904
Remote Similarity	0.5882	NPC280532
Remote Similarity	0.5806	NPC127134
Remote Similarity	0.5806	NPC230726
Remote Similarity	0.5806	NPC314668
Remote Similarity	0.5806	NPC211250
Remote Similarity	0.5806	NPC79591
Remote Similarity	0.5789	NPC38930
Remote Similarity	0.5714	NPC260610
Remote Similarity	0.5714	NPC108238
Remote Similarity	0.5714	NPC168714
Remote Similarity	0.5714	NPC175342
Remote Similarity	0.5714	NPC35371
Remote Similarity	0.5714	NPC286695
Remote Similarity	0.5714	NPC41007
Remote Similarity	0.5714	NPC178643
Remote Similarity	0.5676	NPC321699
Remote Similarity	0.5676	NPC5505
Remote Similarity	0.5667	NPC110107
Remote Similarity	0.5641	NPC329545
Remote Similarity	0.5625	NPC248233
Remote Similarity	0.561	NPC289686
Remote Similarity	0.561	NPC310220
Remote Similarity	0.56	NPC200333

Drug Structure

NPD106 OpenBabel08201723032D 22 18 0 0 0 0 0 0 0 0999 V2000 7.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -5.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5117 -1.2353 0.0000 Al 0 1 0 0 0 15 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 M CHG 4 7 -1 14 -1 21 -1 22 3 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	101.02
ALogP	-1.1367
MLogP	1.57
XLogP	-0.515
HDA	3
HBD	0
Rotatable Bonds	4
TPSA	57.2
RO5 Violation	0