(3-Chloro-2-fluoropyridin-4-yl)boronic acid

Introduction

CAS No. :	1217500-55-4	MDL No. :	MFCD09037477
Formula :	C5H4BClFNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VYHSSQRGIWMXJE-UHFFFAOYSA-N
M.W :	175.35	Pubchem ID :	44717688
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.03
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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.9 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	5.27 mg/ml ; 0.03 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.73 mg/ml ; 0.0156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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

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