CAS RN: 51828-10-5
2′-O-Methylisoliquiritigenin
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS51828-10-5
- Purity/Analytical Methods: >99.0%
51828-10-5 / (E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Basic Information
CAS
51828-10-5
Multi CAS
Yes
Molecular Formula
C16H14O4
Molecular Weight
270.280000
Exact Mass
270.089209
InChI
InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+
InChIKey
PACBGANPVNHGNP-RUDMXATFSA-N
Physical Properties
Melting Point
210 - 212 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
76.13
TPSA
66.76
LogP / Solubility
WLOGP
3
MLOGP
2.65
XLogP3
3
Consensus LogP
2.88
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.39
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)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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