CAS RN: 1801427-51-9
UIO-66(Ce)
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1801427-51-9
- Purity/Analytical Methods: >99.0%
1801427-51-9 / hexakis(cerium(4+));tetrakis(oxygen(2-));terephthalate;tetrahydroxide
Basic Information
CAS
1801427-51-9
Multi CAS
No
Molecular Formula
C48H28Ce6O32
Molecular Weight
1957.400000
Exact Mass
1955.489060
SMILES
C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].[OH-].[OH-].[OH-].[OH-].[O-2].[O-2].[O-2].[O-2].[Ce+4].[Ce+4].[Ce+4].[Ce+4].[Ce+4].[Ce+4]
InChI
InChI=1S/6C8H6O4.6Ce.4H2O.4O/c6*9-7(10)5-1-2-6(4-3-5)8(11)12;;;;;;;;;;;;;;/h6*1-4H,(H,9,10)(H,11,12);;;;;;;4*1H2;;;;/q;;;;;;6*+4;;;;;4*-2/p-16
InChIKey
YSDTUCYVXAHFFK-UHFFFAOYSA-A
Computed Properties
Structural Parameters
Heavy atom count
86
Aromatic heavy atom count
36
Rotatable bonds
12
H-bond acceptors
28
H-bond donors
4
Molar refractivity
221.11
TPSA
715.56
LogP / Solubility
WLOGP
-10.7
MLOGP
-9.21
XLogP3
-10.7
Consensus LogP
-10.2
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly 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)
-22.26
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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