CAS RN: 39604-66-5
2′-Hydroxy-4′,6′-dimethoxy-2-phenylacetophenone
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTH1577
- Purity/Analytical Methods: >94.0%(GC)
39604-66-5 / 1-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenylethanone
Basic Information
CAS
39604-66-5
Multi CAS
No
Molecular Formula
C16H16O4
Molecular Weight
272.290000
Exact Mass
272.104859
InChI
InChI=1S/C16H16O4/c1-19-12-9-14(18)16(15(10-12)20-2)13(17)8-11-6-4-3-5-7-11/h3-7,9-10,18H,8H2,1-2H3
InChIKey
NIWDJRBUBVCKAV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.69
TPSA
55.76
LogP / Solubility
WLOGP
2.83
MLOGP
2.5
XLogP3
3.3
Consensus LogP
2.88
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.38
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)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
