CAS RN: 1310-45-8
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS1310-45-8
- Purity/Analytical Methods: >99.0%
1310-45-8 / tetrakis(iron(3+));dihydroxide;pentasulfate
Basic Information
CAS
1310-45-8
Multi CAS
No
Molecular Formula
Fe4H2O22S5
Molecular Weight
737.700000
Exact Mass
737.503870
SMILES
[OH-].[OH-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]
InChI
InChI=1S/4Fe.5H2O4S.2H2O/c;;;;5*1-5(2,3)4;;/h;;;;5*(H2,1,2,3,4);2*1H2/q4*+3;;;;;;;/p-12
InChIKey
GDPKWKCLDUOTMP-UHFFFAOYSA-B
Computed Properties
Structural Parameters
Heavy atom count
31
H-bond acceptors
22
H-bond donors
2
Molar refractivity
56.24
TPSA
461.3
LogP / Solubility
WLOGP
-7.05
MLOGP
-6.14
XLogP3
-7.05
Consensus LogP
-6.75
Log S (ESOL)
0.03
Class (ESOL)
Highly soluble
Log S (Ali)
-0.52
Class (Ali)
Very soluble
Log S (SILICOS-IT)
1.4
Class (SILICOS-IT)
Highly 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)
-12.23
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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