CAS RN: 84537-86-0
BIS(BIPYRIDINE)-(5-AMINOPHENANTHROLINE)R
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7 package records5 with current stock2 grade groups
- Product code: starshine_CAS84537-86-0
- Purity/Analytical Methods: >99.0%
84537-86-0 / 1,10-phenanthrolin-5-amine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
Basic Information
CAS
84537-86-0
Multi CAS
No
Molecular Formula
C32F12H25N7P2Ru
Molecular Weight
898.600000
Exact Mass
899.049846
InChI
InChI=1S/C12H9N3.2C10H8N2.2F6P.Ru/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7(2,3,4,5)6;/h1-7H,13H2;2*1-8H;;;/q;;;2*-1;+2
InChIKey
QQMMCXKCYXQNNA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
38
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
183.53
TPSA
103.36
LogP / Solubility
WLOGP
13.41
MLOGP
11.89
XLogP3
13.41
Consensus LogP
12.9
Log S (ESOL)
-14.25
Class (ESOL)
Insoluble
Log S (Ali)
-16.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.88
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.32
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
