2-Phenoxybenzeneboronic acid

Introduction

CAS No. :	108238-09-1	MDL No. :	MFCD01001592
Formula :	C12H11BO3	Boiling Point :	-
Linear Structure Formula :	C6H5OC6H4B(OH)2	InChI Key :	AVOWPOFIQZSVGV-UHFFFAOYSA-N
M.W :	214.03	Pubchem ID :	2773559
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.78
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	1.09

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 :	0.212 mg/ml ; 0.00099 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.198 mg/ml ; 0.000926 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0599 mg/ml ; 0.00028 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

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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