NPASS drugs

Drug Information

Drug ID:	NPD48
Drug Name:	Magnesium Acetate Tetrahydrate
Molecular Formula:	2C2H4O2.Mg.H2O
Canonical SMILES:	[O-]C(=O)C.[O-]C(=O)C.O.[Mg+2]
Standard InCHI:	"InChI=1S/2C2H4O2.Mg.H2O/c21-2(3)4;;/h21H3,(H,3,4);;1H2/q;;+2;/p-2"
Standard InCHIKey:	UPXYJUPSYMBDCO-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD48

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	204231
0.1-0.2	6623
0.2-0.3	727
0.3-0.4	92
0.4-0.5	43
0.5-0.6	8
0.6-0.7	7
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	NPC68874
High Similarity	1.0	NPC327795
Remote Similarity	0.625	NPC251720
Remote Similarity	0.6	NPC284970
Remote Similarity	0.6	NPC238637
Remote Similarity	0.6	NPC314277
Remote Similarity	0.6	NPC325390
Remote Similarity	0.6	NPC242626
Remote Similarity	0.6	NPC324351
Remote Similarity	0.5455	NPC327963
Remote Similarity	0.5455	NPC169697
Remote Similarity	0.5455	NPC89025
Remote Similarity	0.5455	NPC165123
Remote Similarity	0.5455	NPC213481
Remote Similarity	0.5455	NPC313620
Remote Similarity	0.5455	NPC323552
Remote Similarity	0.5455	NPC565790

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	59.01
ALogP	-0.9077
MLogP	1.46
XLogP	-0.561
HDA	2
HBD	0
Rotatable Bonds	2
TPSA	40.13
RO5 Violation	0