CAS RN: 678138-59-5
“2,3,2””,3″”-Tetrahydroochnaflavone”
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS678138-59-5
- Purity/Analytical Methods: >99.0%
678138-59-5 / 2-[4-[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-hydroxyphenoxy]phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Basic Information
CAS
678138-59-5
Multi CAS
Yes
Molecular Formula
C30H22O10
Molecular Weight
542.500000
Exact Mass
542.121297
InChI
InChI=1S/C30H22O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-11,24-25,31-35H,12-13H2
InChIKey
XEODGBSMXJKQNI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
5
Molar refractivity
138.8
TPSA
162.98
LogP / Solubility
WLOGP
5.42
MLOGP
4.81
XLogP3
4.7
Consensus LogP
4.98
Log S (ESOL)
-6.8
Class (ESOL)
Insoluble
Log S (Ali)
-7.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.16
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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