5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-((trimethylsilyl)oxy)propan-2-yl)pyridine

Introduction

CAS No. :	1228014-10-5	MDL No. :	MFCD12198135
Formula :	C17H30BNO3Si	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GQSLZAFZAPLKEY-UHFFFAOYSA-N
M.W :	335.32	Pubchem ID :	53398358
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.71
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.55
TPSA :	40.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.028 mg/ml ; 0.0000835 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.08
Solubility :	0.0281 mg/ml ; 0.0000838 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.42
Solubility :	0.00127 mg/ml ; 0.00000378 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.84

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

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