(4-(Benzyloxy)-2-formylphenyl)boronic acid

Introduction

CAS No. :	139962-97-3	MDL No. :	MFCD02179486
Formula :	C14H13BO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRARNEIDTRHXKN-UHFFFAOYSA-N
M.W :	256.06	Pubchem ID :	3827645
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.63
TPSA :	66.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.551 mg/ml ; 0.00215 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.436 mg/ml ; 0.0017 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.032 mg/ml ; 0.000125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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