(3-(Benzyloxy)-5-bromophenyl)boronic acid

Introduction

CAS No. :	1256355-21-1	MDL No. :	MFCD18087690
Formula :	C13H12BBrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQDMDMCDCBLNPN-UHFFFAOYSA-N
M.W :	306.95	Pubchem ID :	53216512
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 :	74.95
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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0434 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0631 mg/ml ; 0.000206 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.79
Solubility :	0.005 mg/ml ; 0.0000163 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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