![CAS 50333-13-6 2,2,6-Trimethyl-2,6-dihydro-5H-pyrano[3,2-c]quinoline-5-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/50333-13-6.gif)
CAS RN: 50333-13-6
2,2,6-Trimethyl-2,6-dihydro-5H-pyrano[3,2-c]quinoline-5-one
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS50333-13-6
- Purity/Analytical Methods: >99.0%
50333-13-6 / 2,2,6-trimethylpyrano[3,2-c]quinolin-5-one
Basic Information
CAS
50333-13-6
Multi CAS
Yes
Molecular Formula
C15H15NO2
Molecular Weight
241.280000
Exact Mass
241.110279
InChI
InChI=1S/C15H15NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-9H,1-3H3
InChIKey
RJZFGBNKPOVCHQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.27
H-bond acceptors
3
Molar refractivity
72.93
TPSA
31.23
LogP / Solubility
WLOGP
2.72
MLOGP
2.4
XLogP3
2.2
Consensus LogP
2.44
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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