3-(Benzyloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Introduction

CAS No. :	1375302-99-0	MDL No. :	MFCD11878281
Formula :	C18H22BNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NAOLHUUUJHXGFQ-UHFFFAOYSA-N
M.W :	311.18	Pubchem ID :	70929723
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.69
TPSA :	40.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0333 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0463 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.27
Solubility :	0.000167 mg/ml ; 0.000000537 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.38

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

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