CAS RN: 52095-40-6
Ethanone, 1-(2-ethenylphenyl)- (9CI)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS52095-40-6
- Purity/Analytical Methods: >99.0%
52095-40-6 / 1-(2-ethenylphenyl)ethanone
Basic Information
CAS
52095-40-6
Multi CAS
Yes
Molecular Formula
C10H10O
Molecular Weight
146.190000
Exact Mass
146.073165
InChI
InChI=1S/C10H10O/c1-3-9-6-4-5-7-10(9)8(2)11/h3-7H,1H2,2H3
InChIKey
NZDBSGOLYGQFCN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.54
TPSA
17.07
LogP / Solubility
WLOGP
2.53
MLOGP
2.22
XLogP3
2.4
Consensus LogP
2.38
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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