CAS RN: 50868-52-5
1,5,6-Trihydroxy-3-methoxyxanthone
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251114 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS50868-52-5
- Purity/Analytical Methods: >99.0%
50868-52-5 / 1,5,6-trihydroxy-3-methoxyxanthen-9-one
Basic Information
CAS
50868-52-5
Multi CAS
Yes
Molecular Formula
C14H10O6
Molecular Weight
274.220000
Exact Mass
274.047738
InChI
InChI=1S/C14H10O6/c1-19-6-4-9(16)11-10(5-6)20-14-7(12(11)17)2-3-8(15)13(14)18/h2-5,15-16,18H,1H3
InChIKey
JHOYIGDPCIBYKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
14
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
3
Molar refractivity
71.54
TPSA
100.13
LogP / Solubility
WLOGP
2.07
MLOGP
1.83
XLogP3
2.4
Consensus LogP
2.1
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble
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
No
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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