CAS RN: 99429-65-9
3-Quinolinecarboxylic acid, 4-chloro-1,2-dihydro-2-oxo-
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- Product code: starshine_CAS99429-65-9
- Purity/Analytical Methods: >99.0%
99429-65-9 / 4-chloro-2-oxo-1H-quinoline-3-carboxylic acid
Basic Information
CAS
99429-65-9
Multi CAS
No
Molecular Formula
C10H6CLNO3
Molecular Weight
223.610000
Exact Mass
223.003621
InChI
InChI=1S/C10H6ClNO3/c11-8-5-3-1-2-4-6(5)12-9(13)7(8)10(14)15/h1-4H,(H,12,13)(H,14,15)
InChIKey
NTCNBKQOUPVIJW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
56.54
TPSA
70.16
LogP / Solubility
WLOGP
1.88
MLOGP
1.66
XLogP3
2
Consensus LogP
1.85
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75
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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