CAS RN: 393522-78-6
Methyl 4-(4-hydroxymethylphenyl)benzoate
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS393522-78-6
- Purity/Analytical Methods: >99.0%
393522-78-6 / methyl 4-[4-(hydroxymethyl)phenyl]benzoate
Basic Information
CAS
393522-78-6
Multi CAS
No
Molecular Formula
C15H14O3
Molecular Weight
242.270000
Exact Mass
242.094294
InChI
InChI=1S/C15H14O3/c1-18-15(17)14-8-6-13(7-9-14)12-4-2-11(10-16)3-5-12/h2-9,16H,10H2,1H3
InChIKey
VKZMIOMZIBDFLC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.14
TPSA
46.53
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
3.1
Consensus LogP
2.68
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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