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CAS RN: 338747-41-4
1-(4-METHOXYBENZYL)-4-OXO-1,4-DIHYDRO-3-QUINOLINECARBOXYLIC ACID
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4 package records2 with current stock2 grade groups
- Product code: starshine_CAS338747-41-4
- Purity/Analytical Methods: >99.0%
338747-41-4 / 1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
Basic Information
CAS
338747-41-4
Multi CAS
No
Molecular Formula
C18H15NO4
Molecular Weight
309.300000
Exact Mass
309.100108
InChI
InChI=1S/C18H15NO4/c1-23-13-8-6-12(7-9-13)10-19-11-15(18(21)22)17(20)14-4-2-3-5-16(14)19/h2-9,11H,10H2,1H3,(H,21,22)
InChIKey
BZBBTGCKPRSPGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
87.26
TPSA
68.53
LogP / Solubility
WLOGP
2.76
MLOGP
2.44
XLogP3
3.4
Consensus LogP
2.87
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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