CAS RN: 26063-96-7
3-Isomangostin hydrate
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS26063-96-7
- Purity/Analytical Methods: >99.0%
26063-96-7 / 5,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
Basic Information
CAS
26063-96-7
Multi CAS
Yes
Molecular Formula
C24H28O7
Molecular Weight
428.500000
Exact Mass
428.183503
InChI
InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(10-14(25)22(13)29-5)30-17-11-15-12(7-9-24(3,4)31-15)20(26)19(17)21(18)27/h10-11,25-26,28H,6-9H2,1-5H3
InChIKey
REZOIULTUMSCRT-UHFFFAOYSA-N
Physical Properties
Melting Point
182 - 183 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
14
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
3
Molar refractivity
117.52
TPSA
109.36
LogP / Solubility
WLOGP
4.17
MLOGP
3.7
XLogP3
4.3
Consensus LogP
4.06
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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