CAS RN: 6873-15-0
2-benzyl-1-methyl-quinazolin-4-one
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS6873-15-0
- Purity/Analytical Methods: >99.0%
6873-15-0 / 2-benzyl-1-methylquinazolin-4-one
Basic Information
CAS
6873-15-0
Multi CAS
No
Molecular Formula
C16H14N2O
Molecular Weight
250.290000
Exact Mass
250.110613
InChI
InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKey
XVPZRKIQCKKYNE-UHFFFAOYSA-N
Physical Properties
Melting Point
161 - 162 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
76.23
TPSA
34.89
LogP / Solubility
WLOGP
2.52
MLOGP
2.23
XLogP3
2.5
Consensus LogP
2.42
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-2.45
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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