![CAS 57498-96-1 2-(4-Hydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b:5,4-b’]dipyran-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/57498-96-1.gif)
CAS RN: 57498-96-1
2-(4-Hydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b:5,4-b’]dipyran-4-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260404 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS57498-96-1
- Purity/Analytical Methods: >99.0%
57498-96-1 / 5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
Basic Information
CAS
57498-96-1
Multi CAS
Yes
Molecular Formula
C20H16O5
Molecular Weight
336.300000
Exact Mass
336.099774
InChI
InChI=1S/C20H16O5/c1-20(2)8-7-13-16(25-20)10-17-18(19(13)23)14(22)9-15(24-17)11-3-5-12(21)6-4-11/h3-10,21,23H,1-2H3
InChIKey
YXOATFKTEDZPFL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.15
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
94.99
TPSA
79.9
LogP / Solubility
WLOGP
4.06
MLOGP
3.59
XLogP3
3.9
Consensus LogP
3.85
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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