CAS RN: 764608-47-1
MIL-53(Fe)
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS764608-47-1
- Purity/Analytical Methods: >99.0%
764608-47-1 / iron(3+);terephthalate;hydrate
Basic Information
CAS
764608-47-1
Multi CAS
Yes
Molecular Formula
C8H6FEO5
Molecular Weight
237.970000
Exact Mass
237.956459
InChI
InChI=1S/C8H6O4.Fe.H2O/c9-7(10)5-1-2-6(4-3-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;1H2/q;+3;/p-2
InChIKey
IFKXKZNXXSVORM-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
38.72
TPSA
111.76
LogP / Solubility
WLOGP
-2.41
MLOGP
-2.12
XLogP3
-2.41
Consensus LogP
-2.31
Log S (ESOL)
0.02
Class (ESOL)
Highly soluble
Log S (Ali)
0.23
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.56
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)
-5.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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