CAS RN: 897037-23-9
4′-(4-methoxycarbonylphenyl)-2,2′:6′,2”-terpyridine
Product Availability
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4 package records4 with current stock1 grade group
- Product code: LINM888141
897037-23-9 / methyl 4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoate
Basic Information
CAS
897037-23-9
Multi CAS
No
Molecular Formula
C23H17N3O2
Molecular Weight
367.400000
Exact Mass
367.132077
InChI
InChI=1S/C23H17N3O2/c1-28-23(27)17-10-8-16(9-11-17)18-14-21(19-6-2-4-12-24-19)26-22(15-18)20-7-3-5-13-25-20/h2-15H,1H3
InChIKey
ZZLJNYAUCYCXHT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
24
Fraction Csp3
0.04
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
107.47
TPSA
64.97
LogP / Solubility
WLOGP
4.66
MLOGP
4.12
XLogP3
3.6
Consensus LogP
4.13
Log S (ESOL)
-5.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.4
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)
-1.65
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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