(3-Bromo-2-((2-chlorobenzyl)oxy)-5-methylphenyl)boronic acid

Introduction

CAS No. :	849052-17-1	MDL No. :	MFCD06411364
Formula :	C14H13BBrClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJOGFKWLTLTDCH-UHFFFAOYSA-N
M.W :	355.42	Pubchem ID :	16217697
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.92
TPSA :	49.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.0067 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.71
Solubility :	0.00686 mg/ml ; 0.0000193 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.76
Solubility :	0.000613 mg/ml ; 0.00000173 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.62

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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