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[ CAS No. 10191-41-0 ] {[proInfo.proName]}

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Chemical Structure| 10191-41-0
Chemical Structure| 10191-41-0
Structure of 10191-41-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 10191-41-0 ]

CAS No. :10191-41-0 MDL No. :MFCD00006848
Formula : C29H50O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 430.71 Pubchem ID :-
Synonyms :
DL-α-Tocopherol;rac-alpha-Tocopherol;5,7,8-Trimethyltocol;(±)-α-Tocopherol
Chemical Name :2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol

Calculated chemistry of [ 10191-41-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.79
Num. rotatable bonds : 12
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 139.27
TPSA : 29.46 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.92
Log Po/w (XLOGP3) : 10.7
Log Po/w (WLOGP) : 8.84
Log Po/w (MLOGP) : 6.14
Log Po/w (SILICOS-IT) : 9.75
Consensus Log Po/w : 8.27

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -8.6
Solubility : 0.00000108 mg/ml ; 0.0000000025 mol/l
Class : Poorly soluble
Log S (Ali) : -11.27
Solubility : 0.0000000023 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -9.16
Solubility : 0.000000297 mg/ml ; 0.0000000007 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.17

Safety of [ 10191-41-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P272-P280-P302+P352-P333+P313-P362+P364 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:
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