CAS RN: 57961-90-7
Centhaquine
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS57961-90-7
- Purity/Analytical Methods: >99.0%
57961-90-7 / 2-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]quinoline
Basic Information
CAS
57961-90-7
Multi CAS
Yes
Molecular Formula
C22H25N3
Molecular Weight
331.500000
Exact Mass
331.204848
InChI
InChI=1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3
InChIKey
UJNWGFBJUHIJKK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
105.28
TPSA
19.37
LogP / Solubility
WLOGP
3.91
MLOGP
3.45
XLogP3
4.5
Consensus LogP
3.95
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.97
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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