(6-(Methoxycarbonyl)pyridin-3-yl)boronic acid

Introduction

CAS No. :	1072945-86-8	MDL No. :	MFCD09800559
Formula :	C7H8BNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OJRWQJNSMWIFMD-UHFFFAOYSA-N
M.W :	180.95	Pubchem ID :	45588187
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.34
TPSA :	79.65 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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.06
Log Po/w (WLOGP) :	-1.45
Log Po/w (MLOGP) :	-1.35
Log Po/w (SILICOS-IT) :	-1.34
Consensus Log Po/w :	-0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	15.5 mg/ml ; 0.0856 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	12.5 mg/ml ; 0.0689 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	18.4 mg/ml ; 0.102 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:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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