4-(Pyrimidin-2-yl)morpholine

Introduction

CAS No. :	57356-66-8	MDL No. :	MFCD27925725
Formula :	C8H11N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DUIMWXDLDBNUFD-UHFFFAOYSA-N
M.W :	165.19	Pubchem ID :	13098183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	47.76
TPSA :	38.25 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	3.67 mg/ml ; 0.0222 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	11.6 mg/ml ; 0.0702 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	2.44 mg/ml ; 0.0148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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