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CAS 56121-44-9 2′,4′-Dihydroxy-4,6′-dimethoxychalcone molecular structure lightbox
CAS RN: 56121-44-9

2′,4′-Dihydroxy-4,6′-dimethoxychalcone

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  • Product code: starshine_CAS56121-44-9
  • Purity/Analytical Methods: >99.0%
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56121-44-9 / (E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

Standard CAS: 56121-44-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56121-44-9
Multi CAS
Yes
Molecular Formula
C17H16O5
Molecular Weight
300.300000
Exact Mass
300.099774
InChI
InChI=1S/C17H16O5/c1-21-13-6-3-11(4-7-13)5-8-14(19)17-15(20)9-12(18)10-16(17)22-2/h3-10,18,20H,1-2H3/b8-5+
InChIKey
YROJPKUFDFWHAO-VMPITWQZSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
82.68
TPSA
75.99

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
3.5
Consensus LogP
3.06
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
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)
-2.41

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
2.5

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