![CAS 127192-72-7 2-(4-([2,2′:6′,2”-Terpyridin]-4′-yl)phenoxy)ethanol molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/127192-72-7.png)
CAS RN: 127192-72-7
2-(4-([2,2′:6′,2”-Terpyridin]-4′-yl)phenoxy)ethanol
Product Availability
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2 package records1 with current stock1 grade group
- Product code: LINT905237
127192-72-7 / 2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethanol
Basic Information
CAS
127192-72-7
Multi CAS
No
Molecular Formula
C23H19N3O2
Molecular Weight
369.400000
Exact Mass
369.147727
SMILES
C1=CC=NC(=C1)C2=CC(=CC(=N2)C3=CC=CC=N3)C4=CC=C(C=C4)OCCO
InChI
InChI=1S/C23H19N3O2/c27-13-14-28-19-9-7-17(8-10-19)18-15-22(20-5-1-3-11-24-20)26-23(16-18)21-6-2-4-12-25-21/h1-12,15-16,27H,13-14H2
InChIKey
ITTHDGHSDFMYOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
24
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
108.72
TPSA
68.13
LogP / Solubility
WLOGP
4.24
MLOGP
3.75
XLogP3
3
Consensus LogP
3.66
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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