2-Methoxy-3-pyridineboronic acid

Introduction

CAS No. :	163105-90-6	MDL No. :	MFCD03411572
Formula :	C6H8BNO3	Boiling Point :	-
Linear Structure Formula :	CH3OC5H3NB(OH)2	InChI Key :	NVOLYUXUHWBCRJ-UHFFFAOYSA-N
M.W :	152.94	Pubchem ID :	2762709
Synonyms :		Chemical Name :	2-Methoxy-3-pyridineboronic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.55
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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	-1.23
Log Po/w (MLOGP) :	-1.19
Log Po/w (SILICOS-IT) :	-1.22
Consensus Log Po/w :	-0.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	12.2 mg/ml ; 0.0799 mol/l
Class :	Very soluble
Log S (Ali) :	-0.93
Solubility :	18.1 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	14.4 mg/ml ; 0.094 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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