CAS RN: 253688-91-4
(1,3-BIS(2,4,6-TRIMETHYLPHENYL)-2-IMIDA&
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- Product code: starshine_CAS253688-91-4
- Purity/Analytical Methods: >99.0%
253688-91-4 / [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphane
Basic Information
CAS
253688-91-4
Multi CAS
No
Molecular Formula
C44H67Cl2N2PRu
Molecular Weight
827.000000
Exact Mass
826.346233
SMILES
CC1=CC(=C(C(=C1)C)N2CCN(C2=[Ru](=CC=C(C)C)(Cl)Cl)C3=C(C=C(C=C3C)C)C)C.C1CCC(CC1)P(C2CCCCC2)C3CCCCC3
InChI
InChI=1S/C21H26N2.C18H33P.C5H8.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-5(2)3;;;/h9-12H,7-8H2,1-6H3;16-18H,1-15H2;1,4H,2-3H3;2*1H;/q;;;;;+2/p-2
InChIKey
LCOFYVWULBZOTA-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
12
Fraction Csp3
0.64
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
225.74
TPSA
6.48
LogP / Solubility
WLOGP
13.65
MLOGP
12.08
XLogP3
13.65
Consensus LogP
13.13
Log S (ESOL)
-13.35
Class (ESOL)
Insoluble
Log S (Ali)
-16.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.93
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
5.5
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