2-Fluoro-4-methyl-5-pyridineboronic acid

Introduction

CAS No. :	1072944-18-3	MDL No. :	MFCD08741406
Formula :	C6H7BFNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BAVHOAIWOSIBRD-UHFFFAOYSA-N
M.W :	154.94	Pubchem ID :	44118243
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.99
TPSA :	53.35 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	-0.37
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	-0.33
Consensus Log Po/w :	-0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	5.07 mg/ml ; 0.0328 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	8.87 mg/ml ; 0.0572 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	4.2 mg/ml ; 0.0271 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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

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