(2-Ethoxypyrimidin-5-yl)boronic acid

Introduction

CAS No. :	1003043-55-7	MDL No. :	MFCD07375134
Formula :	C6H9BN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VTPBKJXRYUDPAJ-UHFFFAOYSA-N
M.W :	167.96	Pubchem ID :	16427142
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.16
TPSA :	75.47 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	-1.44
Log Po/w (MLOGP) :	-1.62
Log Po/w (SILICOS-IT) :	-1.36
Consensus Log Po/w :	-0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	20.4 mg/ml ; 0.122 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	20.8 mg/ml ; 0.124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.07
Solubility :	14.3 mg/ml ; 0.0853 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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