CAS RN: 603148-36-3

Azeliragon

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  • Product code: starshine_CAS603148-36-3
  • Purity/Analytical Methods: >99.0%
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603148-36-3 / 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine

Standard CAS: 603148-36-3 Multi CAS: No

Basic Information

CAS
603148-36-3
Multi CAS
No
Molecular Formula
C32H38CLN3O2
Molecular Weight
532.100000
Exact Mass
531.265255
InChI
InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3
InChIKey
KJNNWYBAOPXVJY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
23
Fraction Csp3
0.34
Rotatable bonds
14
H-bond acceptors
5
Molar refractivity
157.04
TPSA
39.52

LogP / Solubility

WLOGP
8.44
MLOGP
7.47
XLogP3
8.3
Consensus LogP
8.07
Log S (ESOL)
-7.98
Class (ESOL)
Insoluble
Log S (Ali)
-10.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.8
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)
0.03

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
4.5

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