CAS RN: 67879-81-6
Glycosolone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS67879-81-6
- Purity/Analytical Methods: >99.0%
67879-81-6 / 8-hydroxy-4-methoxy-1-methyl-3-(3-methylbut-2-enyl)quinolin-2-one
Basic Information
CAS
67879-81-6
Multi CAS
No
Molecular Formula
C16H19NO3
Molecular Weight
273.330000
Exact Mass
273.136493
InChI
InChI=1S/C16H19NO3/c1-10(2)8-9-12-15(20-4)11-6-5-7-13(18)14(11)17(3)16(12)19/h5-8,18H,9H2,1-4H3
InChIKey
KBMGLVFFJUCSBR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
80.54
TPSA
51.46
LogP / Solubility
WLOGP
2.76
MLOGP
2.44
XLogP3
2.8
Consensus LogP
2.67
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly 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)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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