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CAS 55051-85-9 2,6,4′-Trihydroxy-4-methoxybenzophenone molecular structure lightbox
CAS RN: 55051-85-9

2,6,4′-Trihydroxy-4-methoxybenzophenone

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  • Product code: starshine_CAS55051-85-9
  • Purity/Analytical Methods: >99.0%
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55051-85-9 / (2,6-dihydroxy-4-methoxyphenyl)-(4-hydroxyphenyl)methanone

Standard CAS: 55051-85-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55051-85-9
Multi CAS
Yes
Molecular Formula
C14H12O5
Molecular Weight
260.240000
Exact Mass
260.068473
InChI
InChI=1S/C14H12O5/c1-19-10-6-11(16)13(12(17)7-10)14(18)8-2-4-9(15)5-3-8/h2-7,15-17H,1H3
InChIKey
MYEMIGSUACCKND-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
67.86
TPSA
86.99

LogP / Solubility

WLOGP
2.04
MLOGP
1.81
XLogP3
2.7
Consensus LogP
2.18
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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