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CAS 4192-90-9 PRUNINDIHYDROCHALCONE molecular structure lightbox
CAS RN: 4192-90-9

PRUNINDIHYDROCHALCONE

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  • Product code: starshine_CAS4192-90-9
  • Purity/Analytical Methods: >99.0%
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4192-90-9 / 1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one

Standard CAS: 4192-90-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
4192-90-9
Multi CAS
Yes
Molecular Formula
C21H24O10
Molecular Weight
436.400000
Exact Mass
436.136947
InChI
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
InChIKey
GSTCPEBQYSOEHV-QNDFHXLGSA-N

Physical Properties

Physical Description
Light yellow crystalline powder; Bland sweet aroma
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
7
Molar refractivity
104.93
TPSA
177.14

LogP / Solubility

WLOGP
-0.2
MLOGP
-0.15
XLogP3
1.2
Consensus LogP
0.28
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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