Pyrazin-2-ylboronic acid

Introduction

CAS No. :	762263-64-9	MDL No. :	MFCD08703263
Formula :	C4H5BN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUMQALGFPKMFQO-UHFFFAOYSA-N
M.W :	123.91	Pubchem ID :	18381546
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	31.86
TPSA :	66.24 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) :	-7.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.28
Log Po/w (WLOGP) :	-1.84
Log Po/w (MLOGP) :	-2.65
Log Po/w (SILICOS-IT) :	-1.51
Consensus Log Po/w :	-1.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.23
Solubility :	73.1 mg/ml ; 0.59 mol/l
Class :	Very soluble
Log S (Ali) :	0.39
Solubility :	301.0 mg/ml ; 2.43 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.5
Solubility :	39.3 mg/ml ; 0.317 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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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