2-(Trimethylsilyl)ethanol

Introduction

CAS No. :	2916-68-9	MDL No. :	MFCD00002825
Formula :	C5H14OSi	Boiling Point :	-
Linear Structure Formula :	(CH3)3SiC2H4OH	InChI Key :	ZNGINKJHQQQORD-UHFFFAOYSA-N
M.W :	118.25	Pubchem ID :	18013
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.18
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	-0.49
Consensus Log Po/w :	1.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	3.43 mg/ml ; 0.029 mol/l
Class :	Very soluble
Log S (Ali) :	-1.78
Solubility :	1.96 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	5.54 mg/ml ; 0.0469 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501	UN#:	1987
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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