tert-Butyldimethylsilane

Introduction

CAS No. :	29681-57-0	MDL No. :	MFCD00010754
Formula :	C6H16Si	Boiling Point :	-
Linear Structure Formula :	SiH(CH3)2(C(CH3)3)	InChI Key :	ILMRJRBKQSSXGY-UHFFFAOYSA-N
M.W :	116.28	Pubchem ID :	9898815
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.16
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.391 mg/ml ; 0.00336 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.18 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	1.42 mg/ml ; 0.0122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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