2-Morpholinopyrimidin-5-ylboronic acid

Introduction

CAS No. :	870521-33-8	MDL No. :	MFCD07375148
Formula :	C8H12BN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KFYQOIHLZBDFBU-UHFFFAOYSA-N
M.W :	209.01	Pubchem ID :	46864007
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.58
TPSA :	78.71 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) :	-8.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.81
Log Po/w (WLOGP) :	-2.39
Log Po/w (MLOGP) :	-1.74
Log Po/w (SILICOS-IT) :	-1.68
Consensus Log Po/w :	-1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	33.9 mg/ml ; 0.162 mol/l
Class :	Very soluble
Log S (Ali) :	-0.36
Solubility :	90.5 mg/ml ; 0.433 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	38.4 mg/ml ; 0.184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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