CAS RN: 145523-71-3
1,7-Dimethoxy-2,3-methylenedioxyxanthone
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251225 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS145523-71-3
- Purity/Analytical Methods: >99.0%
145523-71-3 / 8,11-dimethoxy-[1,3]dioxolo[4,5-b]xanthen-10-one
Basic Information
CAS
145523-71-3
Multi CAS
No
Molecular Formula
C16H12O6
Molecular Weight
300.260000
Exact Mass
300.063388
SMILES
COC1=CC2=C(C=C1)OC3=CC4=C(C(=C3C2=O)OC)OCO4
InChI
InChI=1S/C16H12O6/c1-18-8-3-4-10-9(5-8)14(17)13-11(22-10)6-12-15(16(13)19-2)21-7-20-12/h3-6H,7H2,1-2H3
InChIKey
UEZWFQTYRXZPPX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
14
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
79.22
TPSA
67.13
LogP / Solubility
WLOGP
2.69
MLOGP
2.38
XLogP3
2.7
Consensus LogP
2.59
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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