CAS RN: 61160-18-7
3-(BENZYLOXY)-2-METHYL-4(1H)-PYRIDINONE
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS61160-18-7
- Purity/Analytical Methods: >99.0%
61160-18-7 / 2-methyl-3-phenylmethoxy-1H-pyridin-4-one
Basic Information
CAS
61160-18-7
Multi CAS
Yes
Molecular Formula
C13H13NO2
Molecular Weight
215.250000
Exact Mass
215.094629
InChI
InChI=1S/C13H13NO2/c1-10-13(12(15)7-8-14-10)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,14,15)
InChIKey
WBKGCSWOAILTET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.57
TPSA
42.09
LogP / Solubility
WLOGP
2.26
MLOGP
1.99
XLogP3
2.2
Consensus LogP
2.15
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
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)
-2.43
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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