(6-Chloropyridin-3-yl)boronic acid

Introduction

CAS No. :	444120-91-6	MDL No. :	MFCD03094998
Formula :	C5H5BClNO2	Boiling Point :	-
Linear Structure Formula :	ClC5H3NB(OH)2	InChI Key :	WPAPNCXMYWRTTL-UHFFFAOYSA-N
M.W :	157.36	Pubchem ID :	3845034
Synonyms :		Chemical Name :	(6-Chloropyridin-3-yl)boronic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.07
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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	-0.59
Log Po/w (MLOGP) :	-0.75
Log Po/w (SILICOS-IT) :	-0.5
Consensus Log Po/w :	-0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	3.55 mg/ml ; 0.0225 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	6.0 mg/ml ; 0.0381 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	4.77 mg/ml ; 0.0303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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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