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CAS 35241-55-5 1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one molecular structure lightbox
CAS RN: 35241-55-5

1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one

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  • Product code: starshine_CAS35241-55-5
  • Purity/Analytical Methods: >99.0%
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35241-55-5 / 1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one

Standard CAS: 35241-55-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
35241-55-5
Multi CAS
Yes
Molecular Formula
C16H16O4
Molecular Weight
272.290000
Exact Mass
272.104859
InChI
InChI=1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3
InChIKey
MDMCODCJMHTFIZ-UHFFFAOYSA-N

Physical Properties

Melting Point
174 - 175 °C
Physical Description
Solid
State
Solid

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
2
Molar refractivity
75.42
TPSA
66.76

LogP / Solubility

WLOGP
2.92
MLOGP
2.58
XLogP3
3.3
Consensus LogP
2.93
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.46
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)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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