CAS RN: 58419-97-9
4-acryloxymethyl diphenylmethane
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: LINA886594
58419-97-9 / (4-benzylphenyl)methyl prop-2-enoate
Basic Information
CAS
58419-97-9
Multi CAS
No
Molecular Formula
C17H16O2
Molecular Weight
252.310000
Exact Mass
252.115030
InChI
InChI=1S/C17H16O2/c1-2-17(18)19-13-16-10-8-15(9-11-16)12-14-6-4-3-5-7-14/h2-11H,1,12-13H2
InChIKey
GLARBKMIVXLNQX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
75.68
TPSA
26.3
LogP / Solubility
WLOGP
3.51
MLOGP
3.09
XLogP3
4.1
Consensus LogP
3.57
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly 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)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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