![CAS 2608-21-1 8-[3-(4-Oxo-5,7-dihydroxy-4H-1-benzopyran-2-yl)-6-hydroxyphenyl]-2-(4-hydroxyphenyl)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2608-21-1.gif)
CAS RN: 2608-21-1
8-[3-(4-Oxo-5,7-dihydroxy-4H-1-benzopyran-2-yl)-6-hydroxyphenyl]-2-(4-hydroxyphenyl)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS2608-21-1
- Purity/Analytical Methods: >99.0%
2608-21-1 / 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Basic Information
CAS
2608-21-1
Multi CAS
No
Molecular Formula
C31H20O10
Molecular Weight
552.500000
Exact Mass
552.105647
SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
InChI
InChI=1S/C31H20O10/c1-39-26-13-23(38)30-22(37)12-24(14-2-5-16(32)6-3-14)41-31(30)28(26)18-8-15(4-7-19(18)34)25-11-21(36)29-20(35)9-17(33)10-27(29)40-25/h2-13,32-35,38H,1H3
InChIKey
OIFVLHZEBAXHPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
32
Fraction Csp3
0.03
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
5
Molar refractivity
149.71
TPSA
170.8
LogP / Solubility
WLOGP
5.44
MLOGP
4.83
XLogP3
5.4
Consensus LogP
5.22
Log S (ESOL)
-7
Class (ESOL)
Insoluble
Log S (Ali)
-8.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.24
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)
-2.23
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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