CAS RN: 18917-95-8
MAGNESIUM SALICYLATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS18917-95-8
- Purity/Analytical Methods: >99.0%
18917-95-8 / magnesium;bis(2-carboxyphenolate);tetrahydrate
Basic Information
CAS
18917-95-8
Multi CAS
No
Molecular Formula
C14H18MgO10
Molecular Weight
370.590000
Exact Mass
370.075039
SMILES
C1=CC=C(C(=C1)C(=O)O)[O-].C1=CC=C(C(=C1)C(=O)O)[O-].O.O.O.O.[Mg+2]
InChI
InChI=1S/2C7H6O3.Mg.4H2O/c2*8-6-4-2-1-3-5(6)7(9)10;;;;;/h2*1-4,8H,(H,9,10);;4*1H2/q;;+2;;;;/p-2
InChIKey
NBQBEWAYWAMLJJ-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
85.9
TPSA
246.72
LogP / Solubility
WLOGP
-2.76
MLOGP
-2.41
XLogP3
-2.76
Consensus LogP
-2.64
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-0.6
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.02
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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