CAS RN: 54299-52-4
2′,4′-Dihydroxy-3′,6′-dimethoxydihydrochalcone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS54299-52-4
- Purity/Analytical Methods: >99.0%
54299-52-4 / 1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylpropan-1-one
Basic Information
CAS
54299-52-4
Multi CAS
Yes
Molecular Formula
C17H18O5
Molecular Weight
302.320000
Exact Mass
302.115424
InChI
InChI=1S/C17H18O5/c1-21-14-10-13(19)17(22-2)16(20)15(14)12(18)9-8-11-6-4-3-5-7-11/h3-7,10,19-20H,8-9H2,1-2H3
InChIKey
FXSMSBHKHZUDMO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
81.97
TPSA
75.99
LogP / Solubility
WLOGP
2.93
MLOGP
2.59
XLogP3
3.3
Consensus LogP
2.94
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
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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