(3-Methylpyridin-4-yl)boronic acid

Introduction

CAS No. :	894808-72-1	MDL No. :	MFCD03095365
Formula :	C6H8BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KSERCJHSQPNSJM-UHFFFAOYSA-N
M.W :	136.94	Pubchem ID :	44754762
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	-0.93
Log Po/w (MLOGP) :	-1.02
Log Po/w (SILICOS-IT) :	-0.77
Consensus Log Po/w :	-0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	9.86 mg/ml ; 0.072 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	21.9 mg/ml ; 0.16 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	7.3 mg/ml ; 0.0533 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

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

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