CAS RN: 92609-77-3
O-DeMethylforbexanthone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS92609-77-3
- Purity/Analytical Methods: >99.0%
92609-77-3 / 7,9,12-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
Basic Information
CAS
92609-77-3
Multi CAS
No
Molecular Formula
C18H14O6
Molecular Weight
326.300000
Exact Mass
326.079038
InChI
InChI=1S/C18H14O6/c1-18(2)4-3-8-5-10-14(21)13-11(20)6-9(19)7-12(13)23-17(10)15(22)16(8)24-18/h3-7,19-20,22H,1-2H3
InChIKey
WBKWHYDUDXOZIU-UHFFFAOYSA-N
Physical Properties
Melting Point
315 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
14
Fraction Csp3
0.17
H-bond acceptors
6
H-bond donors
3
Molar refractivity
88.73
TPSA
100.13
LogP / Solubility
WLOGP
3.25
MLOGP
2.87
XLogP3
3.4
Consensus LogP
3.17
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly 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)
-2.4
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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