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CAS 74681-77-9 Ethoxyquin Dimer molecular structure lightbox
CAS RN: 74681-77-9

Ethoxyquin Dimer

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  • Product code: starshine_CAS74681-77-9
  • Purity/Analytical Methods: >99.0%
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74681-77-9 / 6-ethoxy-1-(6-ethoxy-2,2,4-trimethyl-1H-quinolin-8-yl)-2,2,4-trimethylquinoline

Standard CAS: 74681-77-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
74681-77-9
Multi CAS
No
Molecular Formula
C28H36N2O2
Molecular Weight
432.600000
Exact Mass
432.277678
InChI
InChI=1S/C28H36N2O2/c1-9-31-20-11-12-24-22(13-20)19(4)17-28(7,8)30(24)25-15-21(32-10-2)14-23-18(3)16-27(5,6)29-26(23)25/h11-17,29H,9-10H2,1-8H3
InChIKey
JPCXDKKEKXRNAF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
136.44
TPSA
33.73

LogP / Solubility

WLOGP
7.43
MLOGP
6.56
XLogP3
6
Consensus LogP
6.66
Log S (ESOL)
-7.15
Class (ESOL)
Insoluble
Log S (Ali)
-8.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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