CAS RN: 65982-77-6
BENZOYLOXYPHLORACETOPHENONE,OMEGA-(RG)
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS65982-77-6
- Purity/Analytical Methods: >99.0%
65982-77-6 / [2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl] benzoate
Basic Information
CAS
65982-77-6
Multi CAS
No
Molecular Formula
C15H12O6
Molecular Weight
288.250000
Exact Mass
288.063388
InChI
InChI=1S/C15H12O6/c16-10-6-11(17)14(12(18)7-10)13(19)8-21-15(20)9-4-2-1-3-5-9/h1-7,16-18H,8H2
InChIKey
RJDUTONJXJJEBT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
72.49
TPSA
104.06
LogP / Solubility
WLOGP
1.84
MLOGP
1.63
XLogP3
2.7
Consensus LogP
2.06
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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