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CAS 1228960-86-8 4,4-((2-Methyl-2-((pyridin-4-yloxy)methyl)propane-1,3-diyl)bis(oxy))dipyridine molecular structure lightbox
CAS RN: 1228960-86-8

4,4-((2-Methyl-2-((pyridin-4-yloxy)methyl)propane-1,3-diyl)bis(oxy))dipyridine

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250114 100mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS1228960-86-8
  • Purity/Analytical Methods: >99.0%
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1228960-86-8 / 4-[2-methyl-3-pyridin-4-yloxy-2-(pyridin-4-yloxymethyl)propoxy]pyridine

Standard CAS: 1228960-86-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228960-86-8
Multi CAS
No
Molecular Formula
C20H21N3O3
Molecular Weight
351.400000
Exact Mass
351.158292
SMILES
CC(COC1=CC=NC=C1)(COC2=CC=NC=C2)COC3=CC=NC=C3
InChI
InChI=1S/C20H21N3O3/c1-20(14-24-17-2-8-21-9-3-17,15-25-18-4-10-22-11-5-18)16-26-19-6-12-23-13-7-19/h2-13H,14-16H2,1H3
InChIKey
VLPYQPNJFKVNSN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
9
H-bond acceptors
6
Molar refractivity
97.3
TPSA
66.36

LogP / Solubility

WLOGP
3.41
MLOGP
3.02
XLogP3
2.7
Consensus LogP
3.04
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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