CAS RN: 959699-02-6
1,6-diMethyl-2,3-dihydroquinolin-4-one
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS959699-02-6
- Purity/Analytical Methods: >99.0%
959699-02-6 / 1,6-dimethyl-2,3-dihydroquinolin-4-one
Basic Information
CAS
959699-02-6
Multi CAS
No
Molecular Formula
C11H13NO
Molecular Weight
175.230000
Exact Mass
175.099714
InChI
InChI=1S/C11H13NO/c1-8-3-4-10-9(7-8)11(13)5-6-12(10)2/h3-4,7H,5-6H2,1-2H3
InChIKey
GSDJEBMYWQSYKO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
2
Molar refractivity
53.4
TPSA
20.31
LogP / Solubility
WLOGP
2.02
MLOGP
1.77
XLogP3
1.9
Consensus LogP
1.9
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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