(4-(Benzyloxy)phenyl)boronic acid

Introduction

CAS No. :	146631-00-7	MDL No. :	MFCD01075705
Formula :	C13H13BO3	Boiling Point :	-
Linear Structure Formula :	(HO)2BC6H4OCH2C6H5	InChI Key :	DMJHEIDWSIAXCS-UHFFFAOYSA-N
M.W :	228.05	Pubchem ID :	2734314
Synonyms :		Chemical Name :	(4-(Benzyloxy)phenyl)boronic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.25
TPSA :	49.69 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 :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.253 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.244 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0251 mg/ml ; 0.00011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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

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