CAS RN: 2110414-05-4
6-Quinolinecarboxamide, 4-hydroxy-7-methoxy-
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS2110414-05-4
- Purity/Analytical Methods: >99.0%
2110414-05-4 / 7-methoxy-4-oxo-1H-quinoline-6-carboxamide
Basic Information
CAS
2110414-05-4
Multi CAS
No
Molecular Formula
C11H10N2O3
Molecular Weight
218.210000
Exact Mass
218.069142
SMILES
COC1=C(C=C2C(=O)C=CNC2=C1)C(=O)N
InChI
InChI=1S/C11H10N2O3/c1-16-10-5-8-6(4-7(10)11(12)15)9(14)2-3-13-8/h2-5H,1H3,(H2,12,15)(H,13,14)
InChIKey
ZXSGIBJYMYHCMM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.64
TPSA
85.18
LogP / Solubility
WLOGP
0.64
MLOGP
0.56
XLogP3
0.4
Consensus LogP
0.53
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.6
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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