(3-((3-Chlorobenzyl)oxy)phenyl)boronic acid

Introduction

CAS No. :	849062-33-5	MDL No. :	MFCD06411352
Formula :	C13H12BClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZSNYOIJMFZLJES-UHFFFAOYSA-N
M.W :	262.50	Pubchem ID :	16217684
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
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 :	72.26
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0763 mg/ml ; 0.000291 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0623 mg/ml ; 0.000237 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.00708 mg/ml ; 0.000027 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335-H413	Packing Group:
GHS Pictogram:

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