CAS RN: 1406-66-2
TOCOPHEROL
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1406-66-2
- Purity/Analytical Methods: >99.0%
1406-66-2 / 2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
Basic Information
CAS
1406-66-2
Multi CAS
No
Molecular Formula
C28H48O2
Molecular Weight
416.700000
Exact Mass
416.365431
SMILES
CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O
InChI
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3
InChIKey
QUEDXNHFTDJVIY-UHFFFAOYSA-N
Physical Properties
Boiling Point
Decomposes
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.79
Rotatable bonds
12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
129.65
TPSA
29.46
LogP / Solubility
WLOGP
8.53
MLOGP
7.53
XLogP3
10.3
Consensus LogP
8.79
Log S (ESOL)
-7.15
Class (ESOL)
Insoluble
Log S (Ali)
-9.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.89
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)
0.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 121 of 121 companies. For more detailed information, please visit ECHA C&L website.
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