CAS RN: 1174046-90-2
4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxylicacid
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- Product code: starshine_CAS1174046-90-2
- Purity/Analytical Methods: >99.0%
1174046-90-2 / 4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxylic acid
4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid | 3-Pyridinecarboxylic acid, 4-ethoxy-1-(4-fluorophenyl)-1,2-dihydro-2-oxo- | MFCD31650947
Basic Information
CAS
1174046-90-2
Multi CAS
Yes
Molecular Formula
C14H12FNO4
Molecular Weight
277.250000
Exact Mass
277.075036
SMILES
CCOC1=C(C(=O)N(C=C1)C2=CC=C(C=C2)F)C(=O)O
InChI
InChI=1S/C14H12FNO4/c1-2-20-11-7-8-16(13(17)12(11)14(18)19)10-5-3-9(15)4-6-10/h3-8H,2H2,1H3,(H,18,19)
InChIKey
VKBUNAAZMHGGFV-UHFFFAOYSA-N
Synonyms
4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
3-Pyridinecarboxylic acid, 4-ethoxy-1-(4-fluorophenyl)-1,2-dihydro-2-oxo-
MFCD31650947
4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxylicacid
SCHEMBL721541
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.13
TPSA
68.53
LogP / Solubility
WLOGP
2.07
MLOGP
1.83
XLogP3
2.4
Consensus LogP
2.1
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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