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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	176587
0.1-0.2	33473
0.2-0.3	1433
0.3-0.4	183
0.4-0.5	48
0.5-0.6	7
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC320982
Remote Similarity	0.6111	NPC248139
Remote Similarity	0.6111	NPC7818
Remote Similarity	0.5714	NPC238637
Remote Similarity	0.5625	NPC320914
Remote Similarity	0.5625	NPC260610
Remote Similarity	0.5625	NPC318872
Remote Similarity	0.5625	NPC149193
Remote Similarity	0.5333	NPC169697
Remote Similarity	0.5333	NPC89025

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	0
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