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CAS 23624-21-7 2-(4-Methoxyphenyl)-5,7-dihydroxy-8-[2-hydroxy-5-(4-oxo-5-hydroxy-7-methoxy-4H-1-benzopyran-2-yl)phenyl]-4H-1-benzopyran-4-one molecular structure lightbox
CAS RN: 23624-21-7

2-(4-Methoxyphenyl)-5,7-dihydroxy-8-[2-hydroxy-5-(4-oxo-5-hydroxy-7-methoxy-4H-1-benzopyran-2-yl)phenyl]-4H-1-benzopyran-4-one

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4 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS23624-21-7
  • Purity/Analytical Methods: >99.0%
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23624-21-7 / 5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methoxyphenyl)chromen-4-one

Standard CAS: 23624-21-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23624-21-7
Multi CAS
No
Molecular Formula
C32H22O10
Molecular Weight
566.500000
Exact Mass
566.121297
SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)O
InChI
InChI=1S/C32H22O10/c1-39-17-6-3-15(4-7-17)26-14-25(38)31-23(36)12-22(35)29(32(31)42-26)19-9-16(5-8-20(19)33)27-13-24(37)30-21(34)10-18(40-2)11-28(30)41-27/h3-14,33-36H,1-2H3
InChIKey
GZTVUTQZSAZUIY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
32
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
4
Molar refractivity
154.6
TPSA
159.8

LogP / Solubility

WLOGP
5.74
MLOGP
5.1
XLogP3
5.7
Consensus LogP
5.51
Log S (ESOL)
-7.2
Class (ESOL)
Insoluble
Log S (Ali)
-8.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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