CAS RN: 225789-38-8
OP 935
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS225789-38-8
- Purity/Analytical Methods: >99.0%
225789-38-8 / aluminum tris(diethylphosphinate)
Basic Information
CAS
225789-38-8
Multi CAS
No
Molecular Formula
C12H30AlO6P3
Molecular Weight
390.270000
Exact Mass
390.107063
SMILES
CCP(=O)(CC)[O-].CCP(=O)(CC)[O-].CCP(=O)(CC)[O-].[Al+3]
InChI
InChI=1S/3C4H11O2P.Al/c3*1-3-7(5,6)4-2;/h3*3-4H2,1-2H3,(H,5,6);/q;;;+3/p-3
InChIKey
XSAOTYCWGCRGCP-UHFFFAOYSA-K
Physical Properties
Physical Description
Pellets or Large Crystals, Other Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
91.82
TPSA
120.39
LogP / Solubility
WLOGP
1.61
MLOGP
1.44
XLogP3
1.61
Consensus LogP
1.55
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-3.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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