CAS RN: 63529-06-6
4,2′-Dihydroxy-4′-methoxychalcone
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS63529-06-6
- Purity/Analytical Methods: >99.0%
63529-06-6 / 1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Basic Information
CAS
63529-06-6
Multi CAS
Yes
Molecular Formula
C16H14O4
Molecular Weight
270.280000
Exact Mass
270.089209
InChI
InChI=1S/C16H14O4/c1-20-13-7-8-14(16(19)10-13)15(18)9-4-11-2-5-12(17)6-3-11/h2-10,17,19H,1H3/b9-4+
InChIKey
MOESXQFGHNEYAH-RUDMXATFSA-N
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
3.7
Consensus LogP
3.12
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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