Allyl(tert-butyl)dimethylsilane

Introduction

CAS No. :	74472-22-3	MDL No. :	MFCD18207712
Formula :	C9H20Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KALUNQGXJIFEDG-UHFFFAOYSA-N
M.W :	156.34	Pubchem ID :	10511119
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.77
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) :	-4.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	4.36
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.0685 mg/ml ; 0.000438 mol/l
Class :	Soluble
Log S (Ali) :	-4.08
Solubility :	0.0131 mg/ml ; 0.000084 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.245 mg/ml ; 0.00157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.48

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235	UN#:	1993
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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