6-(Benzyloxy)pyridine-3-boronic Acid

Introduction

CAS No. :	929250-35-1	MDL No. :	MFCD06798262
Formula :	C12H12BNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUZOGAUUSKBDAO-UHFFFAOYSA-N
M.W :	229.04	Pubchem ID :	17750216
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.04
TPSA :	62.58 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.733 mg/ml ; 0.0032 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.769 mg/ml ; 0.00336 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0596 mg/ml ; 0.00026 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

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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