CAS RN: 959698-19-2
Acetato(2,9-dimethyl-1,10-phenanthroline)palladium(II) dimer bis(trifluoromethanesulfonate)
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- Product code: starshine_CAS959698-19-2
- Purity/Analytical Methods: >99.0%
959698-19-2 / bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));diacetate
Basic Information
CAS
959698-19-2
Multi CAS
Yes
Molecular Formula
C32H30N4O4PD2+2
Molecular Weight
747.400000
Exact Mass
748.034080
InChI
InChI=1S/2C14H12N2.2C2H4O2.2Pd/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*1-2(3)4;;/h2*3-8H,1-2H3;2*1H3,(H,3,4);;/q;;;;2*+2/p-2
InChIKey
XNKIUDQGRLENPA-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
28
Fraction Csp3
0.19
H-bond acceptors
8
Molar refractivity
154.4
TPSA
131.82
LogP / Solubility
WLOGP
4.31
MLOGP
3.86
XLogP3
4.31
Consensus LogP
4.16
Log S (ESOL)
-7.68
Class (ESOL)
Insoluble
Log S (Ali)
-8.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.09
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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