CAS RN: 75679-58-2
2′,4′-Dihydroxy-4,6′-diMethoxydihydrochalcone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS75679-58-2
- Purity/Analytical Methods: >99.0%
75679-58-2 / 1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
Basic Information
CAS
75679-58-2
Multi CAS
Yes
Molecular Formula
C17H18O5
Molecular Weight
302.320000
Exact Mass
302.115424
InChI
InChI=1S/C17H18O5/c1-21-13-6-3-11(4-7-13)5-8-14(19)17-15(20)9-12(18)10-16(17)22-2/h3-4,6-7,9-10,18,20H,5,8H2,1-2H3
InChIKey
SGAQUVXWXIVPKX-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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