CAS RN: 442898-48-8
WAY-326812
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- Product code: starshine_CAS442898-48-8
- Purity/Analytical Methods: >99.0%
442898-48-8 / N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-2-methoxybenzamide
Basic Information
CAS
442898-48-8
Multi CAS
No
Molecular Formula
C24H28N4O2
Molecular Weight
404.500000
Exact Mass
404.221226
InChI
InChI=1S/C24H28N4O2/c1-4-27-11-13-28(14-12-27)23-15-17(2)20-16-18(9-10-21(20)26-23)25-24(29)19-7-5-6-8-22(19)30-3/h5-10,15-16H,4,11-14H2,1-3H3,(H,25,29)
InChIKey
CWWCHJRGTURXRX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
121.75
TPSA
57.7
LogP / Solubility
WLOGP
3.95
MLOGP
3.5
XLogP3
4
Consensus LogP
3.82
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.16
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.39
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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