CAS RN: 490-23-3
D-beta- Tocotrienol
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS490-23-3
- Purity/Analytical Methods: >99.0%
490-23-3 / (2R)-2,5,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol
Basic Information
CAS
490-23-3
Multi CAS
Yes
Molecular Formula
C28H42O2
Molecular Weight
410.600000
Exact Mass
410.318481
InChI
InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/t28-/m1/s1
InChIKey
FGYKUFVNYVMTAM-MUUNZHRXSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
129.58
TPSA
29.46
LogP / Solubility
WLOGP
8.29
MLOGP
7.32
XLogP3
8.9
Consensus LogP
8.17
Log S (ESOL)
-7.16
Class (ESOL)
Insoluble
Log S (Ali)
-8.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.29
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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