CAS RN: 99119-72-9
Kushenol E, Analytical reference
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250321 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINK889838
99119-72-9 / (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Basic Information
CAS
99119-72-9
Multi CAS
Yes
Molecular Formula
C25H28O6
Molecular Weight
424.500000
Exact Mass
424.188589
InChI
InChI=1S/C25H28O6/c1-13(2)5-8-17-23(29)18(9-6-14(3)4)25-22(24(17)30)20(28)12-21(31-25)16-10-7-15(26)11-19(16)27/h5-7,10-11,21,26-27,29-30H,8-9,12H2,1-4H3/t21-/m0/s1
InChIKey
ZTEYEFPSJPSRRA-NRFANRHFSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
118.13
TPSA
107.22
LogP / Solubility
WLOGP
5.23
MLOGP
4.63
XLogP3
5.9
Consensus LogP
5.25
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.36
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)
-1.59
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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