Trimethyl((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl)silane

Introduction

CAS No. :	159087-46-4	MDL No. :	MFCD13182130
Formula :	C11H21BO2Si	Boiling Point :	-
Linear Structure Formula :	BO2(C(CH3)2)2CCSi(CH3)3	InChI Key :	WIAMOTQUYWWPCK-UHFFFAOYSA-N
M.W :	224.18	Pubchem ID :	11447422
Synonyms :		Chemical Name :	Trimethyl((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl)silane

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.96
TPSA :	18.46 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 :	Yes
Log Kp (skin permeation) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.48
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.0848 mg/ml ; 0.000378 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0632 mg/ml ; 0.000282 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.328 mg/ml ; 0.00146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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