CAS RN: 847643-64-5
MOF-74
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS847643-64-5
- Purity/Analytical Methods: >99.0%
847643-64-5 / dizinc;bis(N,N-dimethylformamide);2,5-dioxidoterephthalate
Basic Information
CAS
847643-64-5
Multi CAS
Yes
Molecular Formula
C14H16N2O8Zn2
Molecular Weight
471.000000
Exact Mass
469.945840
InChI
InChI=1S/C8H6O6.2C3H7NO.2Zn/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14;2*1-4(2)3-5;;/h1-2,9-10H,(H,11,12)(H,13,14);2*3H,1-2H3;;/q;;;2*+2/p-4
InChIKey
JFJYPKSLSXCZLE-UHFFFAOYSA-J
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
73.5
TPSA
167
LogP / Solubility
WLOGP
-4.04
MLOGP
-3.52
XLogP3
-4.04
Consensus LogP
-3.87
Log S (ESOL)
-0.13
Class (ESOL)
Very soluble
Log S (Ali)
-0.51
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.15
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)
-8.46
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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