5-Fluoro-2-methoxypyridine-4-boronic acid

Introduction

CAS No. :	1043869-98-2	MDL No. :	MFCD06657887
Formula :	C6H7BFNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VGPMZARHJYGFSE-UHFFFAOYSA-N
M.W :	170.93	Pubchem ID :	44754837
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.51
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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	-0.67
Log Po/w (MLOGP) :	-0.75
Log Po/w (SILICOS-IT) :	-0.76
Consensus Log Po/w :	-0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	9.87 mg/ml ; 0.0577 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	15.9 mg/ml ; 0.093 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	8.24 mg/ml ; 0.0482 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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