4-(2-Bromopyrimidin-4-yl)morpholine

Introduction

CAS No. :	1209459-32-4	MDL No. :	MFCD14702752
Formula :	C8H10BrN3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UZDUPAKZNUTNNE-UHFFFAOYSA-N
M.W :	244.09	Pubchem ID :	66520358
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.46
TPSA :	38.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.858 mg/ml ; 0.00351 mol/l
Class :	Soluble
Log S (Ali) :	-1.71
Solubility :	4.72 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.49 mg/ml ; 0.00201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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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