(4-((4-Methoxybenzyl)oxy)phenyl)boronic acid

Introduction

CAS No. :	156635-90-4	MDL No. :	MFCD09038417
Formula :	C14H15BO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCYGEGISTWJFFA-UHFFFAOYSA-N
M.W :	258.08	Pubchem ID :	15218755
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.74
TPSA :	58.92 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	0.8
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) :	-3.0
Solubility :	0.257 mg/ml ; 0.000997 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.19 mg/ml ; 0.000735 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0214 mg/ml ; 0.0000828 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.16

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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