CAS RN: 136724-73-7
Ru(bpy)2(mcbpy-O-Su-ester)(PF6)2
Product Availability
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3 package records1 with current stock1 grade group
- Product code: LINR929142
136724-73-7 / (2,5-dioxopyrrolidin-1-yl) 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
Basic Information
CAS
136724-73-7
Multi CAS
No
Molecular Formula
C36H29F12N7O4P2Ru
Molecular Weight
1014.700000
Exact Mass
1015.060805
SMILES
CC1=CC(=NC=C1)C2=NC=CC(=C2)C(=O)ON3C(=O)CCC3=O.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2]
InChI
InChI=1S/C16H13N3O4.2C10H8N2.2F6P.Ru/c1-10-4-6-17-12(8-10)13-9-11(5-7-18-13)16(22)23-19-14(20)2-3-15(19)21;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7(2,3,4,5)6;/h4-9H,2-3H2,1H3;2*1-8H;;;/q;;;2*-1;+2
InChIKey
UQJZJWDQEYXDCR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
36
Fraction Csp3
0.08
Rotatable bonds
5
H-bond acceptors
10
Molar refractivity
200.78
TPSA
141.02
LogP / Solubility
WLOGP
12.72
MLOGP
11.29
XLogP3
12.72
Consensus LogP
12.24
Log S (ESOL)
-14.25
Class (ESOL)
Insoluble
Log S (Ali)
-17.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.41
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)
0.12
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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