![CAS 84955-05-5 8-(1,1-Dimethyl-2-propenyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12(3H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/84955-05-5.gif)
CAS RN: 84955-05-5
8-(1,1-Dimethyl-2-propenyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12(3H)-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250222 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS84955-05-5
- Purity/Analytical Methods: >99.0%
84955-05-5 / 5,9,11-trihydroxy-3,3-dimethyl-8-(2-methylbut-3-en-2-yl)pyrano[3,2-a]xanthen-12-one
Basic Information
CAS
84955-05-5
Multi CAS
No
Molecular Formula
C23H22O6
Molecular Weight
394.400000
Exact Mass
394.141638
InChI
InChI=1S/C23H22O6/c1-6-22(2,3)18-13(25)9-12(24)17-19(27)16-11-7-8-23(4,5)29-20(11)14(26)10-15(16)28-21(17)18/h6-10,24-26H,1H2,2-5H3
InChIKey
LGKVKWVNUSOTKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
14
Fraction Csp3
0.26
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
111.95
TPSA
100.13
LogP / Solubility
WLOGP
4.71
MLOGP
4.17
XLogP3
5.3
Consensus LogP
4.73
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.37
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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