CAS RN: 727-71-9
2′,4′,6′-Trihydroxy-2-phenylacetophenone
Product Availability
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5 package records5 with current stock1 grade group
- Product code: ICTT3390
- Purity/Analytical Methods: >96.0%(GC)
727-71-9 / 2-phenyl-1-(2,4,6-trihydroxyphenyl)ethanone
Basic Information
CAS
727-71-9
Multi CAS
Yes
Molecular Formula
C14H12O4
Molecular Weight
244.240000
Exact Mass
244.073559
InChI
InChI=1S/C14H12O4/c15-10-7-12(17)14(13(18)8-10)11(16)6-9-4-2-1-3-5-9/h1-5,7-8,15,17-18H,6H2
InChIKey
SLHBRIIHMDJIBT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
65.91
TPSA
77.76
LogP / Solubility
WLOGP
2.23
MLOGP
1.97
XLogP3
2.7
Consensus LogP
2.3
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
