(6-Chloro-4-methylpyridin-3-yl)boronic acid

Introduction

CAS No. :	913836-08-5	MDL No. :	MFCD07368882
Formula :	C6H7BClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HMDMMWUUIMJRAQ-UHFFFAOYSA-N
M.W :	171.39	Pubchem ID :	44119169
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.04
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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-0.11
Consensus Log Po/w :	0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.06 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (Ali) :	-1.79
Solubility :	2.77 mg/ml ; 0.0161 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	2.09 mg/ml ; 0.0122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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

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