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CAS 64405-40-9 chinoin 123 molecular structure lightbox
CAS RN: 64405-40-9

chinoin 123

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  • Product code: starshine_CAS64405-40-9
  • Purity/Analytical Methods: >99.0%
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64405-40-9 / 2-(3-ethoxycarbonyl-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl)acetic acid

Standard CAS: 64405-40-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
64405-40-9
Multi CAS
No
Molecular Formula
C14H18N2O5
Molecular Weight
294.300000
Exact Mass
294.121572
InChI
InChI=1S/C14H18N2O5/c1-3-21-14(20)10-7-15-12-9(6-11(17)18)5-4-8(2)16(12)13(10)19/h7-9H,3-6H2,1-2H3,(H,17,18)
InChIKey
IRGLQUMAHASUTG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
73.39
TPSA
98.49

LogP / Solubility

WLOGP
1.33
MLOGP
1.18
XLogP3
0.2
Consensus LogP
0.9
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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