![CAS 917389-21-0 4-Quinazolineacetic acid, 8-fluoro-1,2,3,4-tetrahydro-3-[2-Methoxy-5-(trifluoroMethyl)phenyl]-2-oxo-, Methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/917389-21-0.gif)
CAS RN: 917389-21-0
4-Quinazolineacetic acid, 8-fluoro-1,2,3,4-tetrahydro-3-[2-Methoxy-5-(trifluoroMethyl)phenyl]-2-oxo-, Methyl ester
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS917389-21-0
- Purity/Analytical Methods: >99.0%
917389-21-0 / methyl 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,4-dihydroquinazolin-4-yl]acetate
Basic Information
CAS
917389-21-0
Multi CAS
No
Molecular Formula
C19F4H16N2O4
Molecular Weight
412.300000
Exact Mass
412.104620
InChI
InChI=1S/C19H16F4N2O4/c1-28-15-7-6-10(19(21,22)23)8-14(15)25-13(9-16(26)29-2)11-4-3-5-12(20)17(11)24-18(25)27/h3-8,13H,9H2,1-2H3,(H,24,27)
InChIKey
ZOBYBACEALCILX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
95.27
TPSA
67.87
LogP / Solubility
WLOGP
4.51
MLOGP
3.99
XLogP3
3.1
Consensus LogP
3.87
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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