(6-(4-Methylpiperazin-1-yl)pyridin-3-yl)boronic acid

Introduction

CAS No. :	936353-84-3	MDL No. :	MFCD09907981
Formula :	C10H16BN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YGZOCDXCJWHNQN-UHFFFAOYSA-N
M.W :	221.06	Pubchem ID :	53398055
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.32
TPSA :	59.83 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	-2.25
Log Po/w (MLOGP) :	-0.71
Log Po/w (SILICOS-IT) :	-1.64
Consensus Log Po/w :	-0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	9.46 mg/ml ; 0.0428 mol/l
Class :	Very soluble
Log S (Ali) :	-0.83
Solubility :	32.8 mg/ml ; 0.148 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.09
Solubility :	17.9 mg/ml ; 0.0809 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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

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