CAS RN: 1897-80-9
3-(p-fluorophenyl)-2-methyl-4(3h)-quinazolinon
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS1897-80-9
- Purity/Analytical Methods: >99.0%
1897-80-9 / 3-(4-fluorophenyl)-2-methylquinazolin-4-one
Basic Information
CAS
1897-80-9
Multi CAS
No
Molecular Formula
C15H11FN2O
Molecular Weight
254.260000
Exact Mass
254.085541
SMILES
CC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)F
InChI
InChI=1S/C15H11FN2O/c1-10-17-14-5-3-2-4-13(14)15(19)18(10)12-8-6-11(16)7-9-12/h2-9H,1H3
InChIKey
RONAQXGMJDYSJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
16
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
72.04
TPSA
34.89
LogP / Solubility
WLOGP
2.83
MLOGP
2.5
XLogP3
2.2
Consensus LogP
2.51
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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