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CAS 211948-69-5 1,3,7-Trihydroxy-2-methoxyxanthone molecular structure lightbox
CAS RN: 211948-69-5

1,3,7-Trihydroxy-2-methoxyxanthone

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Batch No.PackageAvailabilityInquiry
Batchno.20250706 5mg Out of stock Inquiry
  • Product code: starshine_CAS211948-69-5
  • Purity/Analytical Methods: >99.0%
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211948-69-5 / 1,3,7-trihydroxy-2-methoxyxanthen-9-one

Standard CAS: 211948-69-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
211948-69-5
Multi CAS
No
Molecular Formula
C14H10O6
Molecular Weight
274.220000
Exact Mass
274.047738
SMILES
COC1=C(C2=C(C=C1O)OC3=C(C2=O)C=C(C=C3)O)O
InChI
InChI=1S/C14H10O6/c1-19-14-8(16)5-10-11(13(14)18)12(17)7-4-6(15)2-3-9(7)20-10/h2-5,15-16,18H,1H3
InChIKey
GLXRAYJUKLGHEP-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
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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