181219-01-2|4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Introduction

CAS No. :	181219-01-2	MDL No. :	MFCD01319051
Formula :	C11H16BNO2	Boiling Point :	-
Linear Structure Formula :	NC5H4BOC(CH3)2C(CH3)2O	InChI Key :	NLTIETZTDSJANS-UHFFFAOYSA-N
M.W :	205.06	Pubchem ID :	2734648
Synonyms :		Chemical Name :	4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.71
TPSA :	31.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.648 mg/ml ; 0.00316 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	1.56 mg/ml ; 0.0076 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0481 mg/ml ; 0.000234 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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