CAS RN: 53977-19-8
6-CHLORO-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID
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- Product code: starshine_CAS53977-19-8
- Purity/Analytical Methods: >99.0%
53977-19-8 / 6-chloro-4-oxo-1H-quinoline-3-carboxylic acid
Basic Information
CAS
53977-19-8
Multi CAS
Yes
Molecular Formula
C10H6CLNO3
Molecular Weight
223.610000
Exact Mass
223.003621
InChI
InChI=1S/C10H6ClNO3/c11-5-1-2-8-6(3-5)9(13)7(4-12-8)10(14)15/h1-4H,(H,12,13)(H,14,15)
InChIKey
CDPXSMNKRFLXHU-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
2.5
Consensus LogP
2.01
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
