2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol

Introduction

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

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 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) :	-1.33 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

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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