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

Show entries

Search:

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

Showing 1 to 10 of 77 entries

Previous1 2 3 4 5…8Next

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