CAS RN: 23413-80-1
ASPIRIN ALUMINIUM
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS23413-80-1
- Purity/Analytical Methods: >99.0%
23413-80-1 / aluminum;bis(2-acetyloxybenzoate);hydroxide
Basic Information
CAS
23413-80-1
Multi CAS
No
Molecular Formula
C18H15AlO9
Molecular Weight
402.300000
Exact Mass
402.053146
SMILES
CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].[OH-].[Al+3]
InChI
InChI=1S/2C9H8O4.Al.H2O/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;;/h2*2-5H,1H3,(H,11,12);;1H2/q;;+3;/p-3
InChIKey
MANKSFVECICGLK-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
1
Molar refractivity
91.85
TPSA
162.86
LogP / Solubility
WLOGP
-0.61
MLOGP
-0.51
XLogP3
-0.61
Consensus LogP
-0.58
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately 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)
-5.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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