![CAS 163629-49-0 Pyridine,4,4′-[[2,2-bis[(4-pyridinyloxy)methyl]-1,3-propanediyl]bis(oxy)]bis- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/163629-49-0.gif)
CAS RN: 163629-49-0
Pyridine,4,4′-[[2,2-bis[(4-pyridinyloxy)methyl]-1,3-propanediyl]bis(oxy)]bis-
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS163629-49-0
- Purity/Analytical Methods: >99.0%
163629-49-0 / 4-[3-pyridin-4-yloxy-2,2-bis(pyridin-4-yloxymethyl)propoxy]pyridine
Basic Information
CAS
163629-49-0
Multi CAS
No
Molecular Formula
C25H24N4O4
Molecular Weight
444.500000
Exact Mass
444.179755
SMILES
C1=CN=CC=C1OCC(COC2=CC=NC=C2)(COC3=CC=NC=C3)COC4=CC=NC=C4
InChI
InChI=1S/C25H24N4O4/c1-9-26-10-2-21(1)30-17-25(18-31-22-3-11-27-12-4-22,19-32-23-5-13-28-14-6-23)20-33-24-7-15-29-16-8-24/h1-16H,17-20H2
InChIKey
OTPHKFZNHRRWOG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
24
Fraction Csp3
0.2
Rotatable bonds
12
H-bond acceptors
8
Molar refractivity
121.36
TPSA
88.48
LogP / Solubility
WLOGP
3.87
MLOGP
3.43
XLogP3
2.7
Consensus LogP
3.33
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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