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CAS 146162-54-1 Bis(2-methyl-8-quinolinolato-N1,O8)-(1,1′-Biphenyl-4-olato)aluminum molecular structure lightbox
CAS RN: 146162-54-1

Bis(2-methyl-8-quinolinolato-N1,O8)-(1,1′-Biphenyl-4-olato)aluminum

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  • Product code: starshine_CAS146162-54-1
  • Purity/Analytical Methods: >99.0%
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146162-54-1 / bis[(2-methylquinolin-8-yl)oxy]-(4-phenylphenoxy)alumane

Standard CAS: 146162-54-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
146162-54-1
Multi CAS
No
Molecular Formula
C32H25AlN2O3
Molecular Weight
512.500000
Exact Mass
512.168056
SMILES
CC1=NC2=C(C=CC=C2O[Al](OC3=CC=C(C=C3)C4=CC=CC=C4)OC5=CC=CC6=C5N=C(C=C6)C)C=C1
InChI
InChI=1S/C12H10O.2C10H9NO.Al/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-9,13H;2*2-6,12H,1H3;/q;;;+3/p-3
InChIKey
UFVXQDWNSAGPHN-UHFFFAOYSA-K

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
32
Fraction Csp3
0.06
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
152.48
TPSA
53.47

LogP / Solubility

WLOGP
7.59
MLOGP
6.72
XLogP3
7.59
Consensus LogP
7.3
Log S (ESOL)
-7.96
Class (ESOL)
Insoluble
Log S (Ali)
-9.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.13
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.46

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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