CAS RN: 97333-46-5
Tris(4,4′-dicarboxylicacid-2,2′-bipyridyl)rutheniuM(II) dichloride
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- Product code: starshine_CAS97333-46-5
- Purity/Analytical Methods: >99.0%
97333-46-5 / tris(2-(4-carboxylato-2-pyridinyl)pyridine-4-carboxylate);hydron;ruthenium(2+);chloride
Basic Information
CAS
97333-46-5
Multi CAS
Yes
Molecular Formula
C36H19CLN6O12RU-4
Molecular Weight
864.100000
Exact Mass
863.979288
InChI
InChI=1S/3C12H8N2O4.ClH.Ru/c3*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;;/h3*1-6H,(H,15,16)(H,17,18);1H;/q;;;;+2/p-6
InChIKey
GINOQULVKVCOFM-UHFFFAOYSA-H
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
36
Rotatable bonds
9
H-bond acceptors
18
H-bond donors
1
Molar refractivity
169.5
TPSA
318.12
LogP / Solubility
WLOGP
-6.27
MLOGP
-5.44
XLogP3
-6.27
Consensus LogP
-5.99
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.15
Class (SILICOS-IT)
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)
-12.45
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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