CAS RN: 3524-62-7
Benzoin Methyl Ether
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTB0869
- Purity/Analytical Methods: >98.0%(GC)
3524-62-7 / 2-methoxy-1,2-diphenylethanone
Basic Information
CAS
3524-62-7
Multi CAS
Yes
Molecular Formula
C15H14O2
Molecular Weight
226.270000
Exact Mass
226.099380
InChI
InChI=1S/C15H14O2/c1-17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12/h2-11,15H,1H3
InChIKey
BQZJOQXSCSZQPS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
66.96
TPSA
26.3
LogP / Solubility
WLOGP
3.26
MLOGP
2.87
XLogP3
2.7
Consensus LogP
2.94
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.31
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)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
