CAS RN: 1216722-25-6
BYK 191023 (hydrochloride)
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1216722-25-6
- Purity/Analytical Methods: >99.0%
1216722-25-6 / 2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride
Basic Information
CAS
1216722-25-6
Multi CAS
No
Molecular Formula
C14H16Cl2N4O
Molecular Weight
327.200000
Exact Mass
326.070117
SMILES
COC1=CC(=NC=C1)CCC2=NC3=C(N2)C=CC=N3.Cl.Cl
InChI
InChI=1S/C14H14N4O.2ClH/c1-19-11-6-8-15-10(9-11)4-5-13-17-12-3-2-7-16-14(12)18-13;;/h2-3,6-9H,4-5H2,1H3,(H,16,17,18);2*1H
InChIKey
ZVNITETZYOKESF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
86.58
TPSA
63.69
LogP / Solubility
WLOGP
2.99
MLOGP
2.65
XLogP3
2.99
Consensus LogP
2.88
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
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
No
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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