CAS RN: 5198-68-5
6-Phenyl-2H-pyran-4(3H)-one
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS5198-68-5
- Purity/Analytical Methods: >99.0%
5198-68-5 / 6-phenyl-2,3-dihydropyran-4-one
Basic Information
CAS
5198-68-5
Multi CAS
No
Molecular Formula
C11H10O2
Molecular Weight
174.200000
Exact Mass
174.068080
InChI
InChI=1S/C11H10O2/c12-10-6-7-13-11(8-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKey
SQQDHPWCAVNOOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50
TPSA
26.3
LogP / Solubility
WLOGP
2.02
MLOGP
1.77
XLogP3
1.6
Consensus LogP
1.8
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
