CAS RN: 35349-68-9
HYDROXYCALABAXANTHONE, 9-
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS35349-68-9
- Purity/Analytical Methods: >99.0%
35349-68-9 / 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
Basic Information
CAS
35349-68-9
Multi CAS
No
Molecular Formula
C24H24O6
Molecular Weight
408.400000
Exact Mass
408.157288
InChI
InChI=1S/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8-11,25-26H,7H2,1-5H3
InChIKey
HQWHKELJHUFLGD-UHFFFAOYSA-N
Physical Properties
Melting Point
156 - 156 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
14
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
116.75
TPSA
89.13
LogP / Solubility
WLOGP
5.06
MLOGP
4.48
XLogP3
5.6
Consensus LogP
5.05
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.87
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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