CAS RN: 26138-64-7
3-acetyl-4-hydroxy-2-quinolone
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS26138-64-7
- Purity/Analytical Methods: >99.0%
26138-64-7 / 3-acetyl-1H-quinoline-2,4-dione
Basic Information
CAS
26138-64-7
Multi CAS
No
Molecular Formula
C11H9NO3
Molecular Weight
203.190000
Exact Mass
203.058243
SMILES
CC(=O)C1C(=O)C2=CC=CC=C2NC1=O
InChI
InChI=1S/C11H9NO3/c1-6(13)9-10(14)7-4-2-3-5-8(7)12-11(9)15/h2-5H,1H3,(H2,12,14,15)
InChIKey
UTOJPZBVJLHYGO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.57
TPSA
63.24
LogP / Solubility
WLOGP
1.03
MLOGP
0.9
XLogP3
0.7
Consensus LogP
0.88
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
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)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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