(4-((4-(2-Methoxyethyl)phenoxy)methyl)phenyl)boronic acid

Introduction

CAS No. :	870779-00-3	MDL No. :	MFCD07369748
Formula :	C16H19BO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LZLHTPXZVHZUQB-UHFFFAOYSA-N
M.W :	286.13	Pubchem ID :	16217875
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.91
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.234 mg/ml ; 0.000819 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.151 mg/ml ; 0.000526 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.88
Solubility :	0.00375 mg/ml ; 0.0000131 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.4

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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