7695-91-2 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-yl acetate

Introduction

CAS No. :	7695-91-2	MDL No. :	MFCD00072042
Formula :	C31H52O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZAKOWWREFLAJOT-UHFFFAOYSA-N
M.W :	472.74	Pubchem ID :	2117
Synonyms :	(±)-Vitamin E acetate;all-rac-α-Tocopherol Acetate;(±)-α-Tocopherol acetate, all-rac-α-Tocopherol Acetate, DL-α-Tocopherol Acetate, DL-Vitamin E acetate;DL-Vitamin E Acetate;DL-α-Tocopherol Acetate;(±)-α-Tocopherol Acetate (CRM)	Chemical Name :	2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-yl acetate

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.77
Num. rotatable bonds :	14
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	148.75
TPSA :	35.53 Ų

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) :	-1.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.36
Log Po/w (XLOGP3) :	10.8
Log Po/w (WLOGP) :	9.06
Log Po/w (MLOGP) :	6.36
Log Po/w (SILICOS-IT) :	10.32
Consensus Log Po/w :	8.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.78
Solubility :	0.000000782 mg/ml ; 0.0000000016 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.5
Solubility :	0.0000000015 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.77
Solubility :	0.0000000801 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P272-P280-P302+P352-P333+P313-P362+P364-P501	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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