CAS RN: 22804-49-5
1-hydroxy-2,3,5-trimethoxyxanthene
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS22804-49-5
- Purity/Analytical Methods: >99.0%
22804-49-5 / 1-hydroxy-2,3,5-trimethoxyxanthen-9-one
Basic Information
CAS
22804-49-5
Multi CAS
No
Molecular Formula
C16H14O6
Molecular Weight
302.280000
Exact Mass
302.079038
SMILES
COC1=CC=CC2=C1OC3=CC(=C(C(=C3C2=O)O)OC)OC
InChI
InChI=1S/C16H14O6/c1-19-9-6-4-5-8-13(17)12-10(22-15(8)9)7-11(20-2)16(21-3)14(12)18/h4-7,18H,1-3H3
InChIKey
FFVKXGZKJBHJMS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
14
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
81.31
TPSA
78.13
LogP / Solubility
WLOGP
2.68
MLOGP
2.37
XLogP3
3.1
Consensus LogP
2.72
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
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)
-2.66
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
2.5
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